<?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">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">Def2SVP scrf=(cpcm,solvent=acetonitrile)</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"
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                              y3="0.13872133"
                              z3="0.12088652">
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                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="0.9383708"
                              y3="-1.82887169"
                              z3="0.7017646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
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                              y3="-1.3719612"
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                        </atom>
                        <atom elementType="N"
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                              y3="-0.15294792"
                              z3="-0.71046135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="-0.01189838"
                              y3="-0.87843075"
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                        </atom>
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                        </atom>
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                              y3="-2.73039327"
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                        </atom>
                        <atom elementType="B"
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
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                      dataType="xsd:double"
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            </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>
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                              x3="0.01881068"
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                        </atom>
                        <atom elementType="C"
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                              y3="-1.82558945"
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.60247755"
                              y3="-1.37023306"
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                        </atom>
                        <atom elementType="N"
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                              x3="1.04500705"
                              y3="-0.14965786"
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                        <atom elementType="N"
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                              x3="-0.01067485"
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                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="2.43065586"
                              y3="-1.78920223"
                              z3="-0.95075628">
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                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.06271955"
                              y3="-2.72762676"
                              z3="1.28823713">
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                        </atom>
                        <atom elementType="B"
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                              x3="-1.11607854"
                              y3="1.2682945"
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                        </atom>
                        <atom elementType="H"
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                        </atom>
                        <atom elementType="H"
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                              x3="-1.03192794"
                              y3="1.85617756"
                              z3="-1.17504108">
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                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.77340822"
                              y3="3.069668"
                              z3="0.90700909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.4741783"
                              y3="2.91770453"
                              z3="2.25314713">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-1.96525374"
                              y3="3.73468643"
                              z3="0.63635716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
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                              x3="-1.38910189"
                              y3="3.00010534"
                              z3="3.30577184">
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                        </atom>
                        <atom elementType="C"
                              id="a15"
                              x3="0.91277545"
                              y3="2.72318615"
                              z3="2.55023647">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-2.98961189"
                              y3="3.90194067"
                              z3="1.58671889">
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                        </atom>
                        <atom elementType="C"
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                              x3="-2.15566576"
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                        <atom elementType="C"
                              id="a18"
                              x3="-2.86291416"
                              y3="3.31908437"
                              z3="3.00310468">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="-0.9340797"
                              y3="2.74010879"
                              z3="4.64827461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="1.37146121"
                              y3="2.59696504"
                              z3="3.82411673">
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                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="1.60294342"
                              y3="2.71577648"
                              z3="1.7098594">
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                        <atom elementType="C"
                              id="a22"
                              x3="-4.16825708"
                              y3="4.56170503"
                              z3="1.21107325">
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                        </atom>
                        <atom elementType="C"
                              id="a23"
                              x3="-3.3305643"
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                              z3="-1.00944347">
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                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.33247535"
                              y3="4.17908081"
                              z3="-1.37031698">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-3.38607298"
                              y3="4.40032721"
                              z3="3.96793082">
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                        <atom elementType="C"
                              id="a26"
                              x3="-3.6997573"
                              y3="2.02335685"
                              z3="3.04039202">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="0.45861495"
                              y3="2.55807185"
                              z3="4.912146">
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                        </atom>
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                              id="a28"
                              x3="-1.80602004"
                              y3="2.61517519"
                              z3="5.7713209">
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                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="2.44021382"
                              y3="2.47428347"
                              z3="4.01856427">
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                        <atom elementType="C"
                              id="a30"
                              x3="-4.35809267"
                              y3="5.06180149"
                              z3="-0.07252155">
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                        </atom>
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                              id="a31"
                              x3="-4.96272437"
                              y3="4.68633633"
                              z3="1.95120621">
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                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-3.44458974"
                              y3="5.31971689"
                              z3="-2.01963643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a33"
                              x3="-2.62182917"
                              y3="5.5586124"
                              z3="4.16490786">
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                        </atom>
                        <atom elementType="C"
                              id="a34"
                              x3="-4.6157516"
                              y3="4.30846227"
                              z3="4.62580445">
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                        </atom>
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                              id="a35"
                              x3="-3.68531182"
                              y3="1.53984399"
                              z3="4.02770202">
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                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="-4.74560629"
                              y3="2.21370282"
                              z3="2.75567723">
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                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="-3.27802605"
                              y3="1.31387628"
                              z3="2.31771783">
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                        </atom>
                        <atom elementType="C"
                              id="a38"
                              x3="0.91896837"
                              y3="2.29334922"
                              z3="6.2274443">
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                        </atom>
                        <atom elementType="C"
                              id="a39"
                              x3="-1.33894205"
                              y3="2.33736104"
                              z3="7.0358313">
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                        </atom>
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                              x3="-2.87867359"
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                              z3="5.63852053">
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                              x3="-4.29001815"
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                              x3="-2.44279435"
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                        </atom>
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                              x3="-1.86761004"
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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">0.000168414170 0.000030815674 0.022738753018 0.005754242292</array>
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                      dataType="xsd:double"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">4</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
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                        <atom elementType="C"
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                              x3="0.02075426"
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                        </atom>
                        <atom elementType="C"
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                              x3="0.93734581"
                              y3="-1.82173866"
                              z3="0.69919935">
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                        </atom>
                        <atom elementType="C"
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                              x3="1.60398665"
                              y3="-1.36726865"
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                        </atom>
                        <atom elementType="N"
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                              x3="1.04670754"
                              y3="-0.14689986"
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                        <atom elementType="N"
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                              x3="-0.00943289"
                              y3="-0.86832082"
                              z3="1.01838207">
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                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="2.43219625"
                              y3="-1.78679105"
                              z3="-0.94929421">
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                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.06351963"
                              y3="-2.72337348"
                              z3="1.29006574">
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                        </atom>
                        <atom elementType="B"
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                              x3="-1.11308504"
                              y3="1.27352499"
                              z3="-0.12978685">
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                        </atom>
                        <atom elementType="H"
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                              x3="-2.12597658"
                              y3="1.13091338"
                              z3="0.50630222">
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                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.02825419"
                              y3="1.8632346"
                              z3="-1.17366471">
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                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.77104406"
                              y3="3.07428126"
                              z3="0.91054101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.47282337"
                              y3="2.92085753"
                              z3="2.25673303">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-1.9629518"
                              y3="3.73939777"
                              z3="0.63992297">
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                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.38866474"
                              y3="3.00139424"
                              z3="3.30875125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a15"
                              x3="0.91405543"
                              y3="2.72706822"
                              z3="2.5547282">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-2.98787633"
                              y3="3.9057028"
                              z3="1.58989647">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="-2.15256148"
                              y3="4.27386827"
                              z3="-0.65409981">
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                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.8623551"
                              y3="3.3202692"
                              z3="3.00530842">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="-0.93464564"
                              y3="2.73958342"
                              z3="4.65124249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="1.37172298"
                              y3="2.59940878"
                              z3="3.82888378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="1.60495885"
                              y3="2.72152897"
                              z3="1.71487935">
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                        </atom>
                        <atom elementType="C"
                              id="a22"
                              x3="-4.16610116"
                              y3="4.56650272"
                              z3="1.21451253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a23"
                              x3="-3.32708651"
                              y3="4.923659"
                              z3="-1.00507133">
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                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.32911087"
                              y3="4.18589701"
                              z3="-1.36601692">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-3.38704527"
                              y3="4.39921844"
                              z3="3.97186006">
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                        </atom>
                        <atom elementType="C"
                              id="a26"
                              x3="-3.69872976"
                              y3="2.02415848"
                              z3="3.03916941">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="0.45794307"
                              y3="2.55815649"
                              z3="4.91605724">
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                        </atom>
                        <atom elementType="C"
                              id="a28"
                              x3="-1.80749952"
                              y3="2.61203463"
                              z3="5.77327287">
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                        </atom>
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                              id="a29"
                              x3="2.44038621"
                              y3="2.47728258"
                              z3="4.02415774">
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                        <atom elementType="C"
                              id="a30"
                              x3="-4.35504822"
                              y3="5.06847294"
                              z3="-0.06849974">
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                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-4.96098475"
                              y3="4.69039319"
                              z3="1.95434569">
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                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-3.44046026"
                              y3="5.32846331"
                              z3="-2.0148057">
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                        </atom>
                        <atom elementType="C"
                              id="a33"
                              x3="-2.62366163"
                              y3="5.5574999"
                              z3="4.17211041">
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                        </atom>
                        <atom elementType="C"
                              id="a34"
                              x3="-4.61722619"
                              y3="4.30514303"
                              z3="4.62848999">
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                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="-3.68529654"
                              y3="1.53882999"
                              z3="4.02559657">
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                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="-4.74430426"
                              y3="2.21469651"
                              z3="2.75355975">
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                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="-3.27589365"
                              y3="1.31618712"
                              z3="2.31569004">
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                        </atom>
                        <atom elementType="C"
                              id="a38"
                              x3="0.91732041"
                              y3="2.29165445"
                              z3="6.23135716">
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                        </atom>
                        <atom elementType="C"
                              id="a39"
                              x3="-1.34134711"
                              y3="2.33250422"
                              z3="7.03774509">
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                        </atom>
                        <atom elementType="H"
                              id="a40"
                              x3="-2.88012916"
                              y3="2.72002038"
                              z3="5.63964392">
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                        </atom>
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                              id="a41"
                              x3="-5.28682007"
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                              x3="-1.66116707"
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                        </atom>
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                              id="a44"
                              x3="-5.06758988"
                              y3="5.32853075"
                              z3="5.46705144">
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                        </atom>
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                              id="a45"
                              x3="-5.2401351"
                              y3="3.41833397"
                              z3="4.5015902">
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                              id="a46"
                              x3="0.04015574"
                              y3="2.17415543"
                              z3="7.28370003">
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                        </atom>
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                              id="a47"
                              x3="1.99212802"
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                              z3="6.38841344">
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                        </atom>
                        <atom elementType="H"
                              id="a48"
                              x3="-2.0545712"
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                        </atom>
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                              id="a49"
                              x3="-4.29353093"
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                        </atom>
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                              id="a50"
                              x3="-2.44648106"
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                        </atom>
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                              id="a51"
                              x3="-6.03179248"
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                        </atom>
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                              id="a52"
                              x3="0.40142247"
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                        </atom>
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                              id="a53"
                              x3="-4.64284465"
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                              x3="-1.86868602"
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                              id="a55"
                              x3="1.47415125"
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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            </module>
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                        </atom>
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                              x3="-0.47416157"
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                              x3="-1.39048031"
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                        </atom>
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                        </atom>
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                              x3="-2.98855831"
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                              x3="1.36947099"
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                              z3="3.83427927">
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                        <bond atomRefs2="a97 a98" order="S"/>
                        <bond atomRefs2="a98 a99" order="S"/>
                        <bond atomRefs2="a98 a100" order="S"/>
                        <bond atomRefs2="a98 a101" order="S"/>
                     </bondArray>
                     <formula concise="C46H45BFN3O3K2">
                        <atomArray count="46 45 1 1 3 3 2" elementType="C H B F N O K"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">750.5165032000004</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C24H18N.C21H26BN2.CHO3.F.2K/c1-24(18-10-3-2-4-11-18)20-13-7-8-14-21(20)25-22-16-15-17-9-5-6-12-19(17)23(22)24;1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6;2-1(3)4;;;/h2-16H,1H3;7-12H,22H2,1-6H3;2H;;;/q;;-1;;;+1/rC24H18N.C21H26BN2.CHK2O3.F/c1-24(18-10-3-2-4-11-18)20-13-7-8-14-21(20)25-22-16-15-17-9-5-6-12-19(17)23(22)24;1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6;2-4-1-3(5-1)6(1)2;/h2-16H,1H3;7-12H,22H2,1-6H3;4H;">
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                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-3492.281053235934</scalar>
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               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
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            </module>
            <module cmlx:templateRef="geometry.cycle">
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                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">7</scalar>
               <module cmlx:templateRef="molecule">
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                              y3="0.15901989"
                              z3="0.11859792">
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                        </atom>
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                              x3="0.93973552"
                              y3="-1.81419807"
                              z3="0.69774411">
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                        </atom>
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                              id="a3"
                              x3="1.60767196"
                              y3="-1.36079224"
                              z3="-0.38774451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
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                              x3="1.05296963"
                              y3="-0.13920286"
                              z3="-0.71486665">
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                        </atom>
                        <atom elementType="N"
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                              x3="-0.00538835"
                              y3="-0.8590735"
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                        </atom>
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                              x3="2.43516"
                              y3="-1.78192278"
                              z3="-0.95005942">
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                        </atom>
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                              x3="1.06385218"
                              y3="-2.71619625"
                              z3="1.28846042">
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                        </atom>
                        <atom elementType="B"
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                              x3="-1.10581978"
                              y3="1.28485379"
                              z3="-0.1303131">
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                        </atom>
                        <atom elementType="H"
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                              x3="-2.12061441"
                              y3="1.13886878"
                              z3="0.50211212">
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                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.01838984"
                              y3="1.87874019"
                              z3="-1.17149002">
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                        </atom>
                        <atom elementType="N"
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                              x3="-0.7710077"
                              y3="3.08091153"
                              z3="0.91866824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.47477278"
                              y3="2.92288826"
                              z3="2.26483171">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-1.96320668"
                              y3="3.74583101"
                              z3="0.64814264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.39160377"
                              y3="3.00179176"
                              z3="3.31600315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a15"
                              x3="0.91141505"
                              y3="2.7261023"
                              z3="2.56368003">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-2.98873923"
                              y3="3.9106702"
                              z3="1.59757858">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="-2.15170607"
                              y3="4.28251994"
                              z3="-0.64512284">
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                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.86478743"
                              y3="3.32202346"
                              z3="3.01170074">
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                        </atom>
                        <atom elementType="C"
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                              x3="-0.93911338"
                              y3="2.73674512"
                              z3="4.65841409">
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                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="1.36787728"
                              y3="2.59606635"
                              z3="3.83796115">
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                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="1.60288841"
                              y3="2.71930748"
                              z3="1.72446357">
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                        </atom>
                        <atom elementType="C"
                              id="a22"
                              x3="-4.16642093"
                              y3="4.57271706"
                              z3="1.22261071">
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                        </atom>
                        <atom elementType="C"
                              id="a23"
                              x3="-3.32569"
                              y3="4.93346698"
                              z3="-0.99573304">
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                        </atom>
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                              id="a24"
                              x3="-1.32778885"
                              y3="4.19501084"
                              z3="-1.35655299">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-3.39012922"
                              y3="4.39871972"
                              z3="3.98030158">
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                        </atom>
                        <atom elementType="C"
                              id="a26"
                              x3="-3.70139914"
                              y3="2.02599947"
                              z3="3.04102464">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="0.45310044"
                              y3="2.5540625"
                              z3="4.92423165">
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                        </atom>
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                              id="a28"
                              x3="-1.81311864"
                              y3="2.60717013"
                              z3="5.77928674">
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                        </atom>
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                              id="a29"
                              x3="2.43617646"
                              y3="2.47204648"
                              z3="4.03391241">
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                        </atom>
                        <atom elementType="C"
                              id="a30"
                              x3="-4.35418915"
                              y3="5.07716416"
                              z3="-0.05957579">
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                        </atom>
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                              id="a31"
                              x3="-4.96174763"
                              y3="4.69561261"
                              z3="1.96213298">
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                        </atom>
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                        <bond atomRefs2="a91 a94" order="S"/>
                        <bond atomRefs2="a91 a92" order="S"/>
                        <bond atomRefs2="a91 a93" order="S"/>
                        <bond atomRefs2="a95 a96" order="S"/>
                        <bond atomRefs2="a95 a97" order="S"/>
                        <bond atomRefs2="a97 a98" order="S"/>
                        <bond atomRefs2="a98 a99" order="S"/>
                        <bond atomRefs2="a98 a100" order="S"/>
                        <bond atomRefs2="a98 a101" order="S"/>
                     </bondArray>
                     <formula concise="C46H45BFN3O3K2">
                        <atomArray count="46 45 1 1 3 3 2" elementType="C H B F N O K"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">750.5165032000004</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C24H18N.C21H26BN2.CHO3.F.2K/c1-24(18-10-3-2-4-11-18)20-13-7-8-14-21(20)25-22-16-15-17-9-5-6-12-19(17)23(22)24;1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6;2-1(3)4;;;/h2-16H,1H3;7-12H,22H2,1-6H3;2H;;;/q;;-1;;;+1/rC24H18N.C21H26BN2.CHK2O3.F/c1-24(18-10-3-2-4-11-18)20-13-7-8-14-21(20)25-22-16-15-17-9-5-6-12-19(17)23(22)24;1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6;2-4-1-3(5-1)6(1)2;/h2-16H,1H3;7-12H,22H2,1-6H3;4H;">
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                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-3492.281057950990</scalar>
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            </module>
            <module cmlx:templateRef="geometry.cycle">
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                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">8</scalar>
               <module cmlx:templateRef="molecule">
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                              x3="0.94099566"
                              y3="-1.81227273"
                              z3="0.69748466">
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                        </atom>
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                              id="a3"
                              x3="1.60865844"
                              y3="-1.35939666"
                              z3="-0.3883401">
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                        </atom>
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                              x3="1.05423508"
                              y3="-0.13772408"
                              z3="-0.71561961">
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                        </atom>
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                              x3="-0.00368309"
                              y3="-0.85673248"
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                        </atom>
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                              x3="2.435728"
                              y3="-1.78098971"
                              z3="-0.95092467">
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                              x3="1.06498551"
                              y3="-2.71416874"
                              z3="1.28837372">
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                        </atom>
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                              x3="-1.10348479"
                              y3="1.28783168"
                              z3="-0.13014505">
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                        </atom>
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                              x3="-2.11864851"
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                        </atom>
                        <atom elementType="H"
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                              x3="-1.0155025"
                              y3="1.88247907"
                              z3="-1.1708924">
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                        </atom>
                        <atom elementType="N"
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                              x3="-0.76986454"
                              y3="3.0826476"
                              z3="0.92090793">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.47477913"
                              y3="2.92299041"
                              z3="2.26718184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-1.96205228"
                              y3="3.7475434"
                              z3="0.65009051">
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                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.3922815"
                              y3="3.00183103"
                              z3="3.31781865">
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                        </atom>
                        <atom elementType="C"
                              id="a15"
                              x3="0.91099506"
                              y3="2.72437635"
                              z3="2.56686781">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-2.98839824"
                              y3="3.91139384"
                              z3="1.59880087">
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                        <atom elementType="C"
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                              x3="-2.1496748"
                              y3="4.28529826"
                              z3="-0.64286966">
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                              x3="-2.86527425"
                              y3="3.32227381"
                              z3="3.01276691">
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                        </atom>
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                              x3="-0.94081524"
                              y3="2.73624298"
                              z3="4.66049557">
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                        </atom>
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                              id="a20"
                              x3="1.36655468"
                              y3="2.59423788"
                              z3="3.84146177">
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                        </atom>
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                              id="a21"
                              x3="1.60312327"
                              y3="2.71569567"
                              z3="1.72816562">
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                        </atom>
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                              id="a22"
                              x3="-4.16612244"
                              y3="4.573074"
                              z3="1.22330673">
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                        </atom>
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                              id="a23"
                              x3="-3.3236984"
                              y3="4.93585921"
                              z3="-0.99404285">
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                        </atom>
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                              id="a24"
                              x3="-1.32501337"
                              y3="4.19920051"
                              z3="-1.35357719">
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                        </atom>
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                              id="a25"
                              x3="-3.39125029"
                              y3="4.39865782"
                              z3="3.9813994">
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                        </atom>
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                              id="a26"
                              x3="-3.70189075"
                              y3="2.02622762"
                              z3="3.04114614">
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                        </atom>
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                              id="a27"
                              x3="0.45114654"
                              y3="2.55309122"
                              z3="4.9272214">
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                        </atom>
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                              id="a28"
                              x3="-1.81558931"
                              y3="2.60669072"
                              z3="5.78077846">
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                        </atom>
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                              id="a29"
                              x3="2.43460286"
                              y3="2.46910496"
                              z3="4.0380366">
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                        </atom>
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                              id="a30"
                              x3="-4.35311946"
                              y3="5.07824111"
                              z3="-0.0586965">
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                        </atom>
                        <atom elementType="H"
                              id="a31"
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                        <bond atomRefs2="a88 a90" order="S"/>
                        <bond atomRefs2="a88 a89" order="S"/>
                        <bond atomRefs2="a90 a91" order="S"/>
                        <bond atomRefs2="a90 a95" order="S"/>
                        <bond atomRefs2="a91 a94" order="S"/>
                        <bond atomRefs2="a91 a92" order="S"/>
                        <bond atomRefs2="a91 a93" order="S"/>
                        <bond atomRefs2="a95 a96" order="S"/>
                        <bond atomRefs2="a95 a97" order="S"/>
                        <bond atomRefs2="a97 a98" order="S"/>
                        <bond atomRefs2="a98 a99" order="S"/>
                        <bond atomRefs2="a98 a100" order="S"/>
                        <bond atomRefs2="a98 a101" order="S"/>
                     </bondArray>
                     <formula concise="C46H45BFN3O3K2">
                        <atomArray count="46 45 1 1 3 3 2" elementType="C H B F N O K"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">750.5165032000004</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C24H18N.C21H26BN2.CHO3.F.2K/c1-24(18-10-3-2-4-11-18)20-13-7-8-14-21(20)25-22-16-15-17-9-5-6-12-19(17)23(22)24;1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6;2-1(3)4;;;/h2-16H,1H3;7-12H,22H2,1-6H3;2H;;;/q;;-1;;;+1/rC24H18N.C21H26BN2.CHK2O3.F/c1-24(18-10-3-2-4-11-18)20-13-7-8-14-21(20)25-22-16-15-17-9-5-6-12-19(17)23(22)24;1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6;2-4-1-3(5-1)6(1)2;/h2-16H,1H3;7-12H,22H2,1-6H3;4H;">
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                     </formula>
                  </molecule>
               </module>
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                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-3492.281071802949</scalar>
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            </module>
            <module cmlx:templateRef="geometry.cycle">
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                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">9</scalar>
               <module cmlx:templateRef="molecule">
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                              y3="0.16293811"
                              z3="0.11778201">
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                              x3="0.94229311"
                              y3="-1.81064985"
                              z3="0.69729466">
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                        </atom>
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                              x3="1.60942833"
                              y3="-1.35845982"
                              z3="-0.38910239">
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                        </atom>
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                              x3="1.05507661"
                              y3="-0.13683053"
                              z3="-0.71668264">
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                        </atom>
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                              x3="-0.00196439"
                              y3="-0.85471155"
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                        </atom>
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                              x3="2.43600317"
                              y3="-1.78060496"
                              z3="-0.95199798">
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                        </atom>
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                              x3="1.06633759"
                              y3="-2.71232811"
                              z3="1.28849773">
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                        </atom>
                        <atom elementType="B"
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                              x3="-1.1010892"
                              y3="1.29052129"
                              z3="-0.12988106">
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                        </atom>
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                              x3="-2.11659645"
                              y3="1.14378043"
                              z3="0.50118732">
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                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.01277964"
                              y3="1.88584379"
                              z3="-1.1701889">
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                        </atom>
                        <atom elementType="N"
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                              x3="-0.7674517"
                              y3="3.08413094"
                              z3="0.92305304">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.47395057"
                              y3="2.92291848"
                              z3="2.26957972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-1.95947883"
                              y3="3.7492722"
                              z3="0.65167224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.3923809"
                              y3="3.0016091"
                              z3="3.31940916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a15"
                              x3="0.91132914"
                              y3="2.72291062"
                              z3="2.57050112">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-2.98689166"
                              y3="3.91206436"
                              z3="1.5993762">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="-2.14577254"
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                              z3="-0.6409356">
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                        <atom elementType="C"
                              id="a18"
                              x3="-2.86506354"
                              y3="3.32231343"
                              z3="3.01316969">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="-0.94220496"
                              y3="2.73549678"
                              z3="4.66244888">
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                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="1.36576116"
                              y3="2.5925006"
                              z3="3.84544868">
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                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="1.60429312"
                              y3="2.71294751"
                              z3="1.73257978">
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                        </atom>
                        <atom elementType="C"
                              id="a22"
                              x3="-4.16450626"
                              y3="4.57350442"
                              z3="1.22309287">
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                        </atom>
                        <atom elementType="C"
                              id="a23"
                              x3="-3.31966467"
                              y3="4.9386822"
                              z3="-0.99292145">
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                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.32014832"
                              y3="4.20346404"
                              z3="-1.350641">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-3.39189913"
                              y3="4.3983236"
                              z3="3.98174998">
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                        </atom>
                        <atom elementType="C"
                              id="a26"
                              x3="-3.70173391"
                              y3="2.02628469"
                              z3="3.04028917">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="0.44945272"
                              y3="2.55193788"
                              z3="4.9304188">
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                        </atom>
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                              id="a28"
                              x3="-1.81798083"
                              y3="2.60593557"
                              z3="5.78193903">
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                        </atom>
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                              id="a29"
                              x3="2.43354597"
                              y3="2.46648035"
                              z3="4.0428354">
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                        </atom>
                        <atom elementType="C"
                              id="a30"
                              x3="-4.35029216"
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                        <bond atomRefs2="a83 a84" order="S"/>
                        <bond atomRefs2="a84 a85" order="S"/>
                        <bond atomRefs2="a84 a87" order="S"/>
                        <bond atomRefs2="a84 a86" order="S"/>
                        <bond atomRefs2="a87 a88" order="S"/>
                        <bond atomRefs2="a88 a90" order="S"/>
                        <bond atomRefs2="a88 a89" order="S"/>
                        <bond atomRefs2="a90 a91" order="S"/>
                        <bond atomRefs2="a90 a95" order="S"/>
                        <bond atomRefs2="a91 a94" order="S"/>
                        <bond atomRefs2="a91 a92" order="S"/>
                        <bond atomRefs2="a91 a93" order="S"/>
                        <bond atomRefs2="a95 a96" order="S"/>
                        <bond atomRefs2="a95 a97" order="S"/>
                        <bond atomRefs2="a97 a98" order="S"/>
                        <bond atomRefs2="a98 a101" order="S"/>
                        <bond atomRefs2="a98 a100" order="S"/>
                        <bond atomRefs2="a98 a99" order="S"/>
                     </bondArray>
                     <formula concise="C46H45BFN3O3K2">
                        <atomArray count="46 45 1 1 3 3 2" elementType="C H B F N O K"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">750.5165032000004</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C24H18N.C21H26BN2.CHO3.F.2K/c1-24(18-10-3-2-4-11-18)20-13-7-8-14-21(20)25-22-16-15-17-9-5-6-12-19(17)23(22)24;1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6;2-1(3)4;;;/h2-16H,1H3;7-12H,22H2,1-6H3;2H;;;/q;;-1;;;+1/rC24H18N.C21H26BN2.CHK2O3.F/c1-24(18-10-3-2-4-11-18)20-13-7-8-14-21(20)25-22-16-15-17-9-5-6-12-19(17)23(22)24;1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6;2-4-1-3(5-1)6(1)2;/h2-16H,1H3;7-12H,22H2,1-6H3;4H;">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,49,42,44,46,39,30,23,38,33,34,28,22,17,20,15,27,25,19,16,13,12,14,18,11;78,91,64,69,84,98,2,3,76,73,88,95,75,90,63,68,87,97,62,82,1,8,5,4;55,56,57,58;54;60;59/E:(3,4)(10,11);(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24);(3,4);;;/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2;7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3;1.3,3-1,4.1;;;/rA:101nC3C3C3NNHHBHHN2C3C3C3C3C3C3CC3C3HC3C3HC3CC3C3HC3HHC3C3HHHC3C3HHC3HC3HC3HHC3HHHHF0CO3OO3K3K2HC3C3CHHHC3CHHHC3HC3C3HCHHHC3HCHHC3C3HC3CHHHC3HC3CHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;;s11;s11;s12;s12;s13;s13;s14s16;s14;s15;s15;s16;s17;s17;s18;s18;s19s20;s19;s20;s22s23;s22;s23;s25;s25;s26;s26;s26;s27;s28;s28;s30;s33;s33;s34;s34;s38s39;s38;s39;s42s44;s42;s44;s46;s49;;;s55;s55;s55;s55s57s58;s56s58;s56;s5;s62;s63;s64;s64;s64;s62;s68;s69;s69;s69;s68;s73;s73;s63s75;s76;s75;s78;s78;s78;s4;;s83;s84;s84;s82s84;s87;s88;s88;s90;s91;s91;s91;s90;s95;s82s95;s97;s98;s98;s98;/rC:.0303,.1629,.1178;.9423,-1.8106,.6973;1.6094,-1.3585,-.3891;1.0551,-.1368,-.7167;-.002,-.8547,1.0163;2.436,-1.7806,-.952;1.0663,-2.7123,1.2885;-1.1011,1.2905,-.1299;-2.1166,1.1438,.5012;-1.0128,1.8858,-1.1702;-.7675,3.0841,.9231;-.474,2.9229,2.2696;-1.9595,3.7493,.6517;-1.3924,3.0016,3.3194;.9113,2.7229,2.5705;-2.9869,3.9121,1.5994;-2.1458,4.2883,-.6409;-2.8651,3.3223,3.0132;-.9422,2.7355,4.6624;1.3658,2.5925,3.8454;1.6043,2.7129,1.7326;-4.1645,4.5735,1.2231;-3.3197,4.9387,-.9929;-1.3201,4.2035,-1.3506;-3.3919,4.3983,3.9817;-3.7017,2.0263,3.0403;.4495,2.5519,4.9304;-1.818,2.6059,5.7819;2.4335,2.4665,4.0428;-4.3503,5.0796,-.0587;-4.9613,4.6946,1.9613;-3.4305,5.3469,-2.0015;-2.6287,5.5558,4.1874;-4.6235,4.3023,4.6354;-3.6904,1.5371,4.0248;-4.7467,2.2181,2.7532;-3.2772,1.3212,2.3149;.9054,2.2823,6.2462;-1.3552,2.3232,7.047;-2.8902,2.7149,5.6459;-5.2817,5.5865,-.3215;-3.0713,6.5749,5.025;-1.6651,5.651,3.68;-5.0753,5.323,5.4765;-5.2462,3.416,4.5043;.0255,2.1633,7.2961;1.9797,2.1521,6.4056;-2.0706,2.2164,7.8661;-4.3014,6.4628,5.678;-2.4532,7.4642,5.1709;-6.0406,5.2198,5.9781;.384,1.9437,8.3041;-4.6519,7.2599,6.3376;-1.8557,-.3362,-1.353;1.4795,4.936,-1.2414;1.2657,4.5046,.0215;.6857,4.6183,-2.1494;2.5018,5.6663,-1.3715;1.8843,6.2046,-3.9376;3.1451,5.9425,1.2425;.4443,3.9091,.1896;-.7505,-.9186,2.246;-2.1009,-1.2965,2.2497;-2.8036,-1.7633,1.0072;-2.4759,-1.2215,.0992;-2.5901,-2.8359,.8535;-3.893,-1.6659,1.1256;-.0447,-.6766,3.4374;1.4531,-.5241,3.458;1.9351,-1.5128,3.3913;1.8254,.0828,2.6237;1.7804,-.0559,4.3941;-.7588,-.6816,4.6372;-.23,-.4461,5.565;-2.1252,-.9646,4.6764;-2.7641,-1.2983,3.4806;-3.8244,-1.5674,3.4983;-2.8954,-.8976,5.9673;-3.6665,-1.6801,6.0186;-2.2331,-.998,6.8385;-3.4039,.0762,6.0569;1.5823,.6532,-1.7971;4.2639,1.5759,-.1584;3.1816,1.7711,-.1477;2.7278,1.1143,.6037;3.0289,2.8116,.1686;2.6047,1.5684,-1.5226;3.1423,2.2946,-2.5923;3.9209,3.0328,-2.3824;2.7089,2.1044,-3.9009;3.3048,2.8818,-5.0453;3.8464,2.2144,-5.7339;2.522,3.3803,-5.638;4.0151,3.6426,-4.6912;1.7211,1.1405,-4.1398;1.3925,.9545,-5.1667;1.1549,.3872,-3.112;.1652,-.7047,-3.3995;-.1767,-.6503,-4.443;.6424,-1.6899,-3.2589;-.6951,-.6436,-2.702;/R:/0/N:26,49,42,44,46,39,30,23,38,33,34,28,22,17,20,15,27,25,19,16,13,12,14,18,11;78,91,64,69,84,98,2,3,76,73,88,95,75,90,63,68,87,97,62,82,1,8,5,4;55,60,59,56,57,58;54/E:(3,4)(10,11);(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24);;/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2;7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3;2.2,3.3,4.3,6.3;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-3492.281090319448</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000258346293 0.000047226420 0.053736181024 0.005742701176</array>
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                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">10</scalar>
               <module cmlx:templateRef="molecule">
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                        <atom elementType="C"
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                              x3="0.03208742"
                              y3="0.16383303"
                              z3="0.11810838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="0.94291634"
                              y3="-1.81038903"
                              z3="0.69731274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.60974292"
                              y3="-1.35884052"
                              z3="-0.38952472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="1.05612711"
                              y3="-0.13680633"
                              z3="-0.71690596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="-0.00053516"
                              y3="-0.85377138"
                              z3="1.01666375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="2.43573105"
                              y3="-1.78163148"
                              z3="-0.95279436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.0666747"
                              y3="-2.71206075"
                              z3="1.28858451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="-1.09867359"
                              y3="1.29220888"
                              z3="-0.12921269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.11447775"
                              y3="1.14545525"
                              z3="0.50135291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.00984724"
                              y3="1.88787309"
                              z3="-1.16928514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.76533024"
                              y3="3.08521317"
                              z3="0.92471689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.47332742"
                              y3="2.92271888"
                              z3="2.27147958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-1.95716217"
                              y3="3.75047539"
                              z3="0.65262775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.39258275"
                              y3="3.00160185"
                              z3="3.32056037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a15"
                              x3="0.91139076"
                              y3="2.72084092"
                              z3="2.57352168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-2.98553212"
                              y3="3.91263763"
                              z3="1.5993833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="-2.14221834"
                              y3="4.29030199"
                              z3="-0.63984227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.8649531"
                              y3="3.32253515"
                              z3="3.01312856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="-0.94361443"
                              y3="2.73517516"
                              z3="4.6639853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="1.36484018"
                              y3="2.59062714"
                              z3="3.84880551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="1.60487361"
                              y3="2.7083517"
                              z3="1.73619852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a22"
                              x3="-4.16294088"
                              y3="4.57394173"
                              z3="1.22222323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a23"
                              x3="-3.31590805"
                              y3="4.94053149"
                              z3="-0.99271262">
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                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.31583884"
                              y3="4.20618482"
                              z3="-1.34874259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-3.39255738"
                              y3="4.39833637"
                              z3="3.98149902">
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                        </atom>
                        <atom elementType="C"
                              id="a26"
                              x3="-3.70166427"
                              y3="2.02651179"
                              z3="3.03927487">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="0.4477535"
                              y3="2.5511913"
                              z3="4.93311908">
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                        </atom>
                        <atom elementType="C"
                              id="a28"
                              x3="-1.82029828"
                              y3="2.6057689"
                              z3="5.78277289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
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                        <bond atomRefs2="a76 a77" order="S"/>
                        <bond atomRefs2="a78 a80" order="S"/>
                        <bond atomRefs2="a78 a81" order="S"/>
                        <bond atomRefs2="a78 a79" order="S"/>
                        <bond atomRefs2="a82 a87" order="S"/>
                        <bond atomRefs2="a82 a97" order="S"/>
                        <bond atomRefs2="a83 a84" order="S"/>
                        <bond atomRefs2="a84 a85" order="S"/>
                        <bond atomRefs2="a84 a87" order="S"/>
                        <bond atomRefs2="a84 a86" order="S"/>
                        <bond atomRefs2="a87 a88" order="S"/>
                        <bond atomRefs2="a88 a90" order="S"/>
                        <bond atomRefs2="a88 a89" order="S"/>
                        <bond atomRefs2="a90 a91" order="S"/>
                        <bond atomRefs2="a90 a95" order="S"/>
                        <bond atomRefs2="a91 a94" order="S"/>
                        <bond atomRefs2="a91 a92" order="S"/>
                        <bond atomRefs2="a91 a93" order="S"/>
                        <bond atomRefs2="a95 a96" order="S"/>
                        <bond atomRefs2="a95 a97" order="S"/>
                        <bond atomRefs2="a97 a98" order="S"/>
                        <bond atomRefs2="a98 a101" order="S"/>
                        <bond atomRefs2="a98 a100" order="S"/>
                        <bond atomRefs2="a98 a99" order="S"/>
                     </bondArray>
                     <formula concise="C46H45BFN3O3K2">
                        <atomArray count="46 45 1 1 3 3 2" elementType="C H B F N O K"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">750.5165032000004</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C24H18N.C21H26BN2.CHO3.F.2K/c1-24(18-10-3-2-4-11-18)20-13-7-8-14-21(20)25-22-16-15-17-9-5-6-12-19(17)23(22)24;1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6;2-1(3)4;;;/h2-16H,1H3;7-12H,22H2,1-6H3;2H;;;/q;;-1;;;+1/rC24H18N.C21H26BN2.CHK2O3.F/c1-24(18-10-3-2-4-11-18)20-13-7-8-14-21(20)25-22-16-15-17-9-5-6-12-19(17)23(22)24;1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6;2-4-1-3(5-1)6(1)2;/h2-16H,1H3;7-12H,22H2,1-6H3;4H;">
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                     </formula>
                  </molecule>
               </module>
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                       dataType="xsd:double"
                       dictRef="cc:energy"
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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">0.003263259079 0.000445926774 0.027963969354 0.005743254165</array>
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            </module>
            <module cmlx:templateRef="geometry.cycle">
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                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">11</scalar>
               <module cmlx:templateRef="molecule">
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                              y3="0.16557502"
                              z3="0.11857361">
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                        </atom>
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                              x3="0.94558162"
                              y3="-1.80850921"
                              z3="0.69818803">
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                        </atom>
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                              x3="1.61206316"
                              y3="-1.35742146"
                              z3="-0.38902473">
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                        </atom>
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                              x3="1.05832965"
                              y3="-0.13553527"
                              z3="-0.71676061">
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                        </atom>
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                              x3="0.00222516"
                              y3="-0.85176453"
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                        </atom>
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                              x3="2.43771221"
                              y3="-1.78059748"
                              z3="-0.95250482">
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                        </atom>
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                              x3="1.06943783"
                              y3="-2.71000655"
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                        </atom>
                        <atom elementType="B"
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                              x3="-1.09583878"
                              y3="1.29431279"
                              z3="-0.12882397">
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                        </atom>
                        <atom elementType="H"
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                              x3="-2.11202476"
                              y3="1.14734265"
                              z3="0.50105118">
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                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.00635504"
                              y3="1.89043239"
                              z3="-1.16863736">
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                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.76346723"
                              y3="3.08649993"
                              z3="0.92633223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.47305435"
                              y3="2.92257946"
                              z3="2.27332394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-1.95505048"
                              y3="3.75196374"
                              z3="0.65345656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.39326567"
                              y3="3.00158735"
                              z3="3.32154532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a15"
                              x3="0.91109029"
                              y3="2.71878662"
                              z3="2.57657098">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-2.98451407"
                              y3="3.91332185"
                              z3="1.59911745">
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                        <atom elementType="C"
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                              x3="-2.13852046"
                              y3="4.29296513"
                              z3="-0.63874724">
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                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.86531446"
                              y3="3.32273407"
                              z3="3.01276839">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="-0.94567239"
                              y3="2.73478898"
                              z3="4.66538974">
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                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="1.36337516"
                              y3="2.58858243"
                              z3="3.85226951">
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                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="1.60522235"
                              y3="2.70413782"
                              z3="1.73982486">
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                        </atom>
                        <atom elementType="C"
                              id="a22"
                              x3="-4.16165262"
                              y3="4.5745434"
                              z3="1.22098185">
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                        </atom>
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                              id="a23"
                              x3="-3.31193082"
                              y3="4.94314696"
                              z3="-0.99260179">
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                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.31115765"
                              y3="4.21007667"
                              z3="-1.34662737">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-3.39391007"
                              y3="4.39820766"
                              z3="3.98095898">
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                        </atom>
                        <atom elementType="C"
                              id="a26"
                              x3="-3.70197046"
                              y3="2.0266503"
                              z3="3.03771823">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="0.44536746"
                              y3="2.55030622"
                              z3="4.93582625">
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                        <bond atomRefs2="a69 a71" order="S"/>
                        <bond atomRefs2="a69 a72" order="S"/>
                        <bond atomRefs2="a69 a70" order="S"/>
                        <bond atomRefs2="a73 a75" order="S"/>
                        <bond atomRefs2="a73 a74" order="S"/>
                        <bond atomRefs2="a75 a76" order="S"/>
                        <bond atomRefs2="a75 a78" order="S"/>
                        <bond atomRefs2="a76 a77" order="S"/>
                        <bond atomRefs2="a78 a80" order="S"/>
                        <bond atomRefs2="a78 a81" order="S"/>
                        <bond atomRefs2="a78 a79" order="S"/>
                        <bond atomRefs2="a82 a87" order="S"/>
                        <bond atomRefs2="a82 a97" order="S"/>
                        <bond atomRefs2="a83 a84" order="S"/>
                        <bond atomRefs2="a84 a85" order="S"/>
                        <bond atomRefs2="a84 a87" order="S"/>
                        <bond atomRefs2="a84 a86" order="S"/>
                        <bond atomRefs2="a87 a88" order="S"/>
                        <bond atomRefs2="a88 a90" order="S"/>
                        <bond atomRefs2="a88 a89" order="S"/>
                        <bond atomRefs2="a90 a91" order="S"/>
                        <bond atomRefs2="a90 a95" order="S"/>
                        <bond atomRefs2="a91 a94" order="S"/>
                        <bond atomRefs2="a91 a92" order="S"/>
                        <bond atomRefs2="a91 a93" order="S"/>
                        <bond atomRefs2="a95 a96" order="S"/>
                        <bond atomRefs2="a95 a97" order="S"/>
                        <bond atomRefs2="a97 a98" order="S"/>
                        <bond atomRefs2="a98 a101" order="S"/>
                        <bond atomRefs2="a98 a100" order="S"/>
                        <bond atomRefs2="a98 a99" order="S"/>
                     </bondArray>
                     <formula concise="C46H45BFN3O3K2">
                        <atomArray count="46 45 1 1 3 3 2" elementType="C H B F N O K"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">750.5165032000004</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C24H18N.C21H26BN2.CHO3.F.2K/c1-24(18-10-3-2-4-11-18)20-13-7-8-14-21(20)25-22-16-15-17-9-5-6-12-19(17)23(22)24;1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6;2-1(3)4;;;/h2-16H,1H3;7-12H,22H2,1-6H3;2H;;;/q;;-1;;;+1/rC24H18N.C21H26BN2.CHK2O3.F/c1-24(18-10-3-2-4-11-18)20-13-7-8-14-21(20)25-22-16-15-17-9-5-6-12-19(17)23(22)24;1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6;2-4-1-3(5-1)6(1)2;/h2-16H,1H3;7-12H,22H2,1-6H3;4H;">
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                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-3492.281133730930</scalar>
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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">0.000215923752 0.000026377791 0.035148866742 0.005743026859</array>
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">12</scalar>
               <module cmlx:templateRef="molecule">
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                              y3="0.16694096"
                              z3="0.11911517">
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                              x3="0.94810608"
                              y3="-1.80708534"
                              z3="0.69934064">
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                        </atom>
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                              x3="1.61429924"
                              y3="-1.3566828"
                              z3="-0.38830545">
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                        </atom>
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                              x3="1.06062811"
                              y3="-0.13489775"
                              z3="-0.71650222">
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                        </atom>
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                              x3="0.00496566"
                              y3="-0.85004942"
                              z3="1.01842382">
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                        </atom>
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                              x3="2.43962717"
                              y3="-1.78034821"
                              z3="-0.9518906">
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                        </atom>
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                              x3="1.07197936"
                              y3="-2.70832688"
                              z3="1.29122937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
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                              x3="-1.09264534"
                              y3="1.29625223"
                              z3="-0.12854092">
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                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.10937313"
                              y3="1.14925448"
                              z3="0.50042571">
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                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.00213491"
                              y3="1.89276193"
                              z3="-1.16809406">
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                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.76133957"
                              y3="3.08766785"
                              z3="0.9278796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.47263302"
                              y3="2.92223419"
                              z3="2.2750988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-1.95261948"
                              y3="3.75340271"
                              z3="0.6541601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.39380926"
                              y3="3.00153418"
                              z3="3.32244291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a15"
                              x3="0.91088286"
                              y3="2.71618837"
                              z3="2.57957138">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-2.98313018"
                              y3="3.91425462"
                              z3="1.5987412">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="-2.13451559"
                              y3="4.29539854"
                              z3="-0.63785094">
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                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.86547704"
                              y3="3.32310334"
                              z3="3.01227578">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="-0.94766407"
                              y3="2.7342625"
                              z3="4.66670891">
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                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="1.36196687"
                              y3="2.5859844"
                              z3="3.85568509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="1.60561313"
                              y3="2.69913167"
                              z3="1.74338751">
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                        </atom>
                        <atom elementType="C"
                              id="a22"
                              x3="-4.15983854"
                              y3="4.57568984"
                              z3="1.21964176">
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                        </atom>
                        <atom elementType="C"
                              id="a23"
                              x3="-3.30747917"
                              y3="4.94584502"
                              z3="-0.99267274">
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                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.30626814"
                              y3="4.21332591"
                              z3="-1.34476027">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-3.39501684"
                              y3="4.39822788"
                              z3="3.98032919">
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                        </atom>
                        <atom elementType="C"
                              id="a26"
                              x3="-3.7022364"
                              y3="2.02705414"
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                        <bond atomRefs2="a64 a65" order="S"/>
                        <bond atomRefs2="a64 a67" order="S"/>
                        <bond atomRefs2="a64 a66" order="S"/>
                        <bond atomRefs2="a68 a69" order="S"/>
                        <bond atomRefs2="a68 a73" order="S"/>
                        <bond atomRefs2="a69 a71" order="S"/>
                        <bond atomRefs2="a69 a72" order="S"/>
                        <bond atomRefs2="a69 a70" order="S"/>
                        <bond atomRefs2="a73 a75" order="S"/>
                        <bond atomRefs2="a73 a74" order="S"/>
                        <bond atomRefs2="a75 a76" order="S"/>
                        <bond atomRefs2="a75 a78" order="S"/>
                        <bond atomRefs2="a76 a77" order="S"/>
                        <bond atomRefs2="a78 a80" order="S"/>
                        <bond atomRefs2="a78 a81" order="S"/>
                        <bond atomRefs2="a78 a79" order="S"/>
                        <bond atomRefs2="a82 a87" order="S"/>
                        <bond atomRefs2="a82 a97" order="S"/>
                        <bond atomRefs2="a83 a84" order="S"/>
                        <bond atomRefs2="a84 a85" order="S"/>
                        <bond atomRefs2="a84 a87" order="S"/>
                        <bond atomRefs2="a84 a86" order="S"/>
                        <bond atomRefs2="a87 a88" order="S"/>
                        <bond atomRefs2="a88 a90" order="S"/>
                        <bond atomRefs2="a88 a89" order="S"/>
                        <bond atomRefs2="a90 a91" order="S"/>
                        <bond atomRefs2="a90 a95" order="S"/>
                        <bond atomRefs2="a91 a94" order="S"/>
                        <bond atomRefs2="a91 a92" order="S"/>
                        <bond atomRefs2="a91 a93" order="S"/>
                        <bond atomRefs2="a95 a96" order="S"/>
                        <bond atomRefs2="a95 a97" order="S"/>
                        <bond atomRefs2="a97 a98" order="S"/>
                        <bond atomRefs2="a98 a101" order="S"/>
                        <bond atomRefs2="a98 a100" order="S"/>
                        <bond atomRefs2="a98 a99" order="S"/>
                     </bondArray>
                     <formula concise="C46H45BFN3O3K2">
                        <atomArray count="46 45 1 1 3 3 2" elementType="C H B F N O K"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">750.5165032000004</scalar>
                     </property>
                     <formula convention="iupac:inchi"
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                     </formula>
                  </molecule>
               </module>
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                       dictRef="cc:energy"
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            </module>
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               <module cmlx:templateRef="molecule">
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                              x3="0.95097969"
                              y3="-1.80561867"
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                              x3="1.61688566"
                              y3="-1.35594699"
                              z3="-0.38759073">
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                        </atom>
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                              x3="1.06328928"
                              y3="-0.13426947"
                              z3="-0.7162984">
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                              x3="0.00807725"
                              y3="-0.84825915"
                              z3="1.01938646">
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                        </atom>
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                              x3="2.4418721"
                              y3="-1.78015843"
                              z3="-0.951269">
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                        </atom>
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                              x3="1.07484859"
                              y3="-2.70659671"
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                        </atom>
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                              x3="-1.08882903"
                              y3="1.29844184"
                              z3="-0.12822637">
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                        </atom>
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                              x3="-2.10627967"
                              y3="1.15141928"
                              z3="0.49953249">
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                        </atom>
                        <atom elementType="H"
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                              x3="-0.99693233"
                              y3="1.89551594"
                              z3="-1.16736345">
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                              x3="-0.75878683"
                              y3="3.0890113"
                              z3="0.92987116">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.47196333"
                              y3="2.92195407"
                              z3="2.27732994">
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                        </atom>
                        <atom elementType="C"
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                              x3="-1.94978178"
                              y3="3.754978"
                              z3="0.65518924">
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                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.39422698"
                              y3="3.00152487"
                              z3="3.3237017">
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                        </atom>
                        <atom elementType="C"
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                              x3="0.91086412"
                              y3="2.71351124"
                              z3="2.58322169">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-2.98129251"
                              y3="3.91565443"
                              z3="1.59867534">
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                        <atom elementType="C"
                              id="a17"
                              x3="-2.1301531"
                              y3="4.29763351"
                              z3="-0.63675563">
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                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.86542761"
                              y3="3.32375584"
                              z3="3.01201937">
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                        </atom>
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                              id="a19"
                              x3="-0.94977141"
                              y3="2.73349461"
                              z3="4.66840181">
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                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="1.36052979"
                              y3="2.58294768"
                              z3="3.85979405">
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                        </atom>
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                              id="a21"
                              x3="1.6063554"
                              y3="2.69418799"
                              z3="1.74771755">
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                        </atom>
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                              id="a22"
                              x3="-4.15738224"
                              y3="4.57765006"
                              z3="1.21860927">
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                        </atom>
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                              id="a23"
                              x3="-3.30246562"
                              y3="4.94869252"
                              z3="-0.99254866">
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                        </atom>
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                              id="a24"
                              x3="-1.30116928"
                              y3="4.21582461"
                              z3="-1.34277732">
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                        </atom>
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                              id="a25"
                              x3="-3.39593067"
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                        <bond atomRefs2="a60 a58" order="S"/>
                        <bond atomRefs2="a60 a56" order="S"/>
                        <bond atomRefs2="a62 a68" order="S"/>
                        <bond atomRefs2="a62 a63" order="S"/>
                        <bond atomRefs2="a63 a76" order="S"/>
                        <bond atomRefs2="a63 a64" order="S"/>
                        <bond atomRefs2="a64 a65" order="S"/>
                        <bond atomRefs2="a64 a67" order="S"/>
                        <bond atomRefs2="a64 a66" order="S"/>
                        <bond atomRefs2="a68 a69" order="S"/>
                        <bond atomRefs2="a68 a73" order="S"/>
                        <bond atomRefs2="a69 a71" order="S"/>
                        <bond atomRefs2="a69 a72" order="S"/>
                        <bond atomRefs2="a69 a70" order="S"/>
                        <bond atomRefs2="a73 a75" order="S"/>
                        <bond atomRefs2="a73 a74" order="S"/>
                        <bond atomRefs2="a75 a76" order="S"/>
                        <bond atomRefs2="a75 a78" order="S"/>
                        <bond atomRefs2="a76 a77" order="S"/>
                        <bond atomRefs2="a78 a80" order="S"/>
                        <bond atomRefs2="a78 a81" order="S"/>
                        <bond atomRefs2="a78 a79" order="S"/>
                        <bond atomRefs2="a82 a87" order="S"/>
                        <bond atomRefs2="a82 a97" order="S"/>
                        <bond atomRefs2="a83 a84" order="S"/>
                        <bond atomRefs2="a84 a85" order="S"/>
                        <bond atomRefs2="a84 a87" order="S"/>
                        <bond atomRefs2="a84 a86" order="S"/>
                        <bond atomRefs2="a87 a88" order="S"/>
                        <bond atomRefs2="a88 a90" order="S"/>
                        <bond atomRefs2="a88 a89" order="S"/>
                        <bond atomRefs2="a90 a91" order="S"/>
                        <bond atomRefs2="a90 a95" order="S"/>
                        <bond atomRefs2="a91 a94" order="S"/>
                        <bond atomRefs2="a91 a92" order="S"/>
                        <bond atomRefs2="a91 a93" order="S"/>
                        <bond atomRefs2="a95 a96" order="S"/>
                        <bond atomRefs2="a95 a97" order="S"/>
                        <bond atomRefs2="a97 a98" order="S"/>
                        <bond atomRefs2="a98 a101" order="S"/>
                        <bond atomRefs2="a98 a100" order="S"/>
                        <bond atomRefs2="a98 a99" order="S"/>
                     </bondArray>
                     <formula concise="C46H45BFN3O3K2">
                        <atomArray count="46 45 1 1 3 3 2" elementType="C H B F N O K"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">750.5165032000004</scalar>
                     </property>
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            </module>
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                              y3="-2.70462105"
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                              y3="3.09021572"
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                              x3="-0.471749"
                              y3="2.92195535"
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                        </atom>
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                              x3="-1.94793223"
                              y3="3.75609095"
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                        </atom>
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                              x3="-1.39490272"
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                              x3="0.91053"
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                              x3="-2.98036518"
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                              x3="-2.86578651"
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                              x3="-0.95174993"
                              y3="2.73323827"
                              z3="4.66985538">
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                              x3="1.35911156"
                              y3="2.58131477"
                              z3="3.86326003">
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                              id="a24"
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                        <bond atomRefs2="a55 a56" order="S"/>
                        <bond atomRefs2="a56 a61" order="S"/>
                        <bond atomRefs2="a59 a55" order="S"/>
                        <bond atomRefs2="a59 a58" order="S"/>
                        <bond atomRefs2="a59 a57" order="S"/>
                        <bond atomRefs2="a60 a58" order="S"/>
                        <bond atomRefs2="a60 a56" order="S"/>
                        <bond atomRefs2="a62 a68" order="S"/>
                        <bond atomRefs2="a62 a63" order="S"/>
                        <bond atomRefs2="a63 a76" order="S"/>
                        <bond atomRefs2="a63 a64" order="S"/>
                        <bond atomRefs2="a64 a65" order="S"/>
                        <bond atomRefs2="a64 a67" order="S"/>
                        <bond atomRefs2="a64 a66" order="S"/>
                        <bond atomRefs2="a68 a69" order="S"/>
                        <bond atomRefs2="a68 a73" order="S"/>
                        <bond atomRefs2="a69 a71" order="S"/>
                        <bond atomRefs2="a69 a72" order="S"/>
                        <bond atomRefs2="a69 a70" order="S"/>
                        <bond atomRefs2="a73 a75" order="S"/>
                        <bond atomRefs2="a73 a74" order="S"/>
                        <bond atomRefs2="a75 a76" order="S"/>
                        <bond atomRefs2="a75 a78" order="S"/>
                        <bond atomRefs2="a76 a77" order="S"/>
                        <bond atomRefs2="a78 a80" order="S"/>
                        <bond atomRefs2="a78 a81" order="S"/>
                        <bond atomRefs2="a78 a79" order="S"/>
                        <bond atomRefs2="a82 a87" order="S"/>
                        <bond atomRefs2="a82 a97" order="S"/>
                        <bond atomRefs2="a83 a84" order="S"/>
                        <bond atomRefs2="a84 a85" order="S"/>
                        <bond atomRefs2="a84 a87" order="S"/>
                        <bond atomRefs2="a84 a86" order="S"/>
                        <bond atomRefs2="a87 a88" order="S"/>
                        <bond atomRefs2="a88 a90" order="S"/>
                        <bond atomRefs2="a88 a89" order="S"/>
                        <bond atomRefs2="a90 a91" order="S"/>
                        <bond atomRefs2="a90 a95" order="S"/>
                        <bond atomRefs2="a91 a94" order="S"/>
                        <bond atomRefs2="a91 a92" order="S"/>
                        <bond atomRefs2="a91 a93" order="S"/>
                        <bond atomRefs2="a95 a96" order="S"/>
                        <bond atomRefs2="a95 a97" order="S"/>
                        <bond atomRefs2="a97 a98" order="S"/>
                        <bond atomRefs2="a98 a101" order="S"/>
                        <bond atomRefs2="a98 a100" order="S"/>
                        <bond atomRefs2="a98 a99" order="S"/>
                     </bondArray>
                     <formula concise="C46H45BFN3O3K2">
                        <atomArray count="46 45 1 1 3 3 2" elementType="C H B F N O K"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">750.5165032000004</scalar>
                     </property>
                     <formula convention="iupac:inchi"
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                     </formula>
                  </molecule>
               </module>
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                       dictRef="cc:energy"
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            </module>
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               <module cmlx:templateRef="molecule">
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                              x3="0.95655234"
                              y3="-1.8016088"
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                              y3="-1.35250786"
                              z3="-0.3873315">
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                              x3="1.06719609"
                              y3="-0.13128613"
                              z3="-0.71664245">
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                              y3="-0.8443995"
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                        </atom>
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                              x3="2.44609201"
                              y3="-1.77704707"
                              z3="-0.95138394">
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                              x3="1.0810857"
                              y3="-2.70218775"
                              z3="1.29427352">
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                        </atom>
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                              x3="-1.08365577"
                              y3="1.30252541"
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                        </atom>
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                              x3="-2.10214715"
                              y3="1.15480426"
                              z3="0.49825367">
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                        </atom>
                        <atom elementType="H"
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                              x3="-0.98976931"
                              y3="1.90085119"
                              z3="-1.16596085">
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                        </atom>
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                              x3="-0.75617965"
                              y3="3.09151509"
                              z3="0.93354812">
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                        </atom>
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                              id="a12"
                              x3="-0.47230819"
                              y3="2.92196333"
                              z3="2.28139387">
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                        </atom>
                        <atom elementType="C"
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                              x3="-1.9471316"
                              y3="3.75705777"
                              z3="0.65728999">
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                        </atom>
                        <atom elementType="C"
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                              x3="-1.39615345"
                              y3="3.0018049"
                              z3="3.32630669">
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                        </atom>
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                              x3="0.90942949"
                              y3="2.71007459"
                              z3="2.58955077">
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                        </atom>
                        <atom elementType="C"
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                              x3="-2.98035374"
                              y3="3.91674544"
                              z3="1.59900449">
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                              x3="-2.12561795"
                              y3="4.30026976"
                              z3="-0.63467543">
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                        </atom>
                        <atom elementType="C"
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                              x3="-2.86675955"
                              y3="3.32431381"
                              z3="3.01227951">
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                        </atom>
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                              x3="-0.95402321"
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                              z3="4.67172219">
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                        </atom>
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                              id="a20"
                              x3="1.35725012"
                              y3="2.57978895"
                              z3="3.86673903">
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                        </atom>
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                              id="a21"
                              x3="1.60588055"
                              y3="2.68678809"
                              z3="1.75508961">
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                        </atom>
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                              x3="-4.15613987"
                              y3="4.57830803"
                              z3="1.21721628">
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                        </atom>
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                              id="a23"
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                        <bond atomRefs2="a44 a51" order="S"/>
                        <bond atomRefs2="a46 a52" order="S"/>
                        <bond atomRefs2="a49 a53" order="S"/>
                        <bond atomRefs2="a55 a58" order="S"/>
                        <bond atomRefs2="a55 a57" order="S"/>
                        <bond atomRefs2="a55 a56" order="S"/>
                        <bond atomRefs2="a56 a61" order="S"/>
                        <bond atomRefs2="a59 a55" order="S"/>
                        <bond atomRefs2="a59 a58" order="S"/>
                        <bond atomRefs2="a59 a57" order="S"/>
                        <bond atomRefs2="a60 a58" order="S"/>
                        <bond atomRefs2="a60 a56" order="S"/>
                        <bond atomRefs2="a62 a68" order="S"/>
                        <bond atomRefs2="a62 a63" order="S"/>
                        <bond atomRefs2="a63 a76" order="S"/>
                        <bond atomRefs2="a63 a64" order="S"/>
                        <bond atomRefs2="a64 a65" order="S"/>
                        <bond atomRefs2="a64 a67" order="S"/>
                        <bond atomRefs2="a64 a66" order="S"/>
                        <bond atomRefs2="a68 a69" order="S"/>
                        <bond atomRefs2="a68 a73" order="S"/>
                        <bond atomRefs2="a69 a71" order="S"/>
                        <bond atomRefs2="a69 a72" order="S"/>
                        <bond atomRefs2="a69 a70" order="S"/>
                        <bond atomRefs2="a73 a75" order="S"/>
                        <bond atomRefs2="a73 a74" order="S"/>
                        <bond atomRefs2="a75 a76" order="S"/>
                        <bond atomRefs2="a75 a78" order="S"/>
                        <bond atomRefs2="a76 a77" order="S"/>
                        <bond atomRefs2="a78 a80" order="S"/>
                        <bond atomRefs2="a78 a81" order="S"/>
                        <bond atomRefs2="a78 a79" order="S"/>
                        <bond atomRefs2="a82 a87" order="S"/>
                        <bond atomRefs2="a82 a97" order="S"/>
                        <bond atomRefs2="a83 a84" order="S"/>
                        <bond atomRefs2="a84 a85" order="S"/>
                        <bond atomRefs2="a84 a87" order="S"/>
                        <bond atomRefs2="a84 a86" order="S"/>
                        <bond atomRefs2="a87 a88" order="S"/>
                        <bond atomRefs2="a88 a90" order="S"/>
                        <bond atomRefs2="a88 a89" order="S"/>
                        <bond atomRefs2="a90 a91" order="S"/>
                        <bond atomRefs2="a90 a95" order="S"/>
                        <bond atomRefs2="a91 a94" order="S"/>
                        <bond atomRefs2="a91 a92" order="S"/>
                        <bond atomRefs2="a91 a93" order="S"/>
                        <bond atomRefs2="a95 a96" order="S"/>
                        <bond atomRefs2="a95 a97" order="S"/>
                        <bond atomRefs2="a97 a98" order="S"/>
                        <bond atomRefs2="a98 a101" order="S"/>
                        <bond atomRefs2="a98 a100" order="S"/>
                        <bond atomRefs2="a98 a99" order="S"/>
                     </bondArray>
                     <formula concise="C46H45BFN3O3K2">
                        <atomArray count="46 45 1 1 3 3 2" elementType="C H B F N O K"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">750.5165032000004</scalar>
                     </property>
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               </module>
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            </module>
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                              y3="-2.69991947"
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                              x3="-0.98674808"
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                              x3="-1.94545462"
                              y3="3.75836241"
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                              x3="-1.39722415"
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                              y3="2.70780045"
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                              x3="-2.97977381"
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                              x3="-0.95645575"
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                              x3="1.35535851"
                              y3="2.57762031"
                              z3="3.871416">
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                        <bond atomRefs2="a39 a48" order="S"/>
                        <bond atomRefs2="a39 a46" order="S"/>
                        <bond atomRefs2="a42 a49" order="S"/>
                        <bond atomRefs2="a42 a50" order="S"/>
                        <bond atomRefs2="a44 a49" order="S"/>
                        <bond atomRefs2="a44 a51" order="S"/>
                        <bond atomRefs2="a46 a52" order="S"/>
                        <bond atomRefs2="a49 a53" order="S"/>
                        <bond atomRefs2="a55 a58" order="S"/>
                        <bond atomRefs2="a55 a57" order="S"/>
                        <bond atomRefs2="a55 a56" order="S"/>
                        <bond atomRefs2="a56 a61" order="S"/>
                        <bond atomRefs2="a59 a55" order="S"/>
                        <bond atomRefs2="a59 a58" order="S"/>
                        <bond atomRefs2="a59 a57" order="S"/>
                        <bond atomRefs2="a60 a58" order="S"/>
                        <bond atomRefs2="a60 a56" order="S"/>
                        <bond atomRefs2="a62 a68" order="S"/>
                        <bond atomRefs2="a62 a63" order="S"/>
                        <bond atomRefs2="a63 a76" order="S"/>
                        <bond atomRefs2="a63 a64" order="S"/>
                        <bond atomRefs2="a64 a65" order="S"/>
                        <bond atomRefs2="a64 a67" order="S"/>
                        <bond atomRefs2="a64 a66" order="S"/>
                        <bond atomRefs2="a68 a69" order="S"/>
                        <bond atomRefs2="a68 a73" order="S"/>
                        <bond atomRefs2="a69 a71" order="S"/>
                        <bond atomRefs2="a69 a72" order="S"/>
                        <bond atomRefs2="a69 a70" order="S"/>
                        <bond atomRefs2="a73 a75" order="S"/>
                        <bond atomRefs2="a73 a74" order="S"/>
                        <bond atomRefs2="a75 a76" order="S"/>
                        <bond atomRefs2="a75 a78" order="S"/>
                        <bond atomRefs2="a76 a77" order="S"/>
                        <bond atomRefs2="a78 a80" order="S"/>
                        <bond atomRefs2="a78 a81" order="S"/>
                        <bond atomRefs2="a78 a79" order="S"/>
                        <bond atomRefs2="a82 a87" order="S"/>
                        <bond atomRefs2="a82 a97" order="S"/>
                        <bond atomRefs2="a83 a84" order="S"/>
                        <bond atomRefs2="a84 a85" order="S"/>
                        <bond atomRefs2="a84 a87" order="S"/>
                        <bond atomRefs2="a84 a86" order="S"/>
                        <bond atomRefs2="a87 a88" order="S"/>
                        <bond atomRefs2="a88 a90" order="S"/>
                        <bond atomRefs2="a88 a89" order="S"/>
                        <bond atomRefs2="a90 a91" order="S"/>
                        <bond atomRefs2="a90 a95" order="S"/>
                        <bond atomRefs2="a91 a94" order="S"/>
                        <bond atomRefs2="a91 a92" order="S"/>
                        <bond atomRefs2="a91 a93" order="S"/>
                        <bond atomRefs2="a95 a96" order="S"/>
                        <bond atomRefs2="a95 a97" order="S"/>
                        <bond atomRefs2="a97 a98" order="S"/>
                        <bond atomRefs2="a98 a101" order="S"/>
                        <bond atomRefs2="a98 a100" order="S"/>
                        <bond atomRefs2="a98 a99" order="S"/>
                     </bondArray>
                     <formula concise="C46H45BFN3O3K2">
                        <atomArray count="46 45 1 1 3 3 2" elementType="C H B F N O K"/>
                     </formula>
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                        <scalar units="unit:dalton">750.5165032000004</scalar>
                     </property>
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            </module>
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                              z3="3.87629562">
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                        <bond atomRefs2="a39 a48" order="S"/>
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                        <bond atomRefs2="a55 a56" order="S"/>
                        <bond atomRefs2="a56 a61" order="S"/>
                        <bond atomRefs2="a59 a55" order="S"/>
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                        <bond atomRefs2="a69 a70" order="S"/>
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                        <bond atomRefs2="a84 a85" order="S"/>
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                     </bondArray>
                     <formula concise="C46H45BFN3O3K2">
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                     </formula>
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                        <bond atomRefs2="a34 a45" order="S"/>
                        <bond atomRefs2="a34 a44" order="S"/>
                        <bond atomRefs2="a38 a46" order="S"/>
                        <bond atomRefs2="a38 a47" order="S"/>
                        <bond atomRefs2="a39 a48" order="S"/>
                        <bond atomRefs2="a39 a46" order="S"/>
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                        <bond atomRefs2="a44 a49" order="S"/>
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                        <bond atomRefs2="a46 a52" order="S"/>
                        <bond atomRefs2="a49 a53" order="S"/>
                        <bond atomRefs2="a55 a58" order="S"/>
                        <bond atomRefs2="a55 a57" order="S"/>
                        <bond atomRefs2="a55 a56" order="S"/>
                        <bond atomRefs2="a56 a61" order="S"/>
                        <bond atomRefs2="a59 a55" order="S"/>
                        <bond atomRefs2="a59 a58" order="S"/>
                        <bond atomRefs2="a59 a57" order="S"/>
                        <bond atomRefs2="a60 a58" order="S"/>
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                        <bond atomRefs2="a62 a63" order="S"/>
                        <bond atomRefs2="a63 a76" order="S"/>
                        <bond atomRefs2="a63 a64" order="S"/>
                        <bond atomRefs2="a64 a65" order="S"/>
                        <bond atomRefs2="a64 a67" order="S"/>
                        <bond atomRefs2="a64 a66" order="S"/>
                        <bond atomRefs2="a68 a69" order="S"/>
                        <bond atomRefs2="a68 a73" order="S"/>
                        <bond atomRefs2="a69 a71" order="S"/>
                        <bond atomRefs2="a69 a72" order="S"/>
                        <bond atomRefs2="a69 a70" order="S"/>
                        <bond atomRefs2="a73 a75" order="S"/>
                        <bond atomRefs2="a73 a74" order="S"/>
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                        <bond atomRefs2="a75 a78" order="S"/>
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                        <bond atomRefs2="a78 a81" order="S"/>
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                        <bond atomRefs2="a82 a87" order="S"/>
                        <bond atomRefs2="a82 a97" order="S"/>
                        <bond atomRefs2="a83 a84" order="S"/>
                        <bond atomRefs2="a84 a85" order="S"/>
                        <bond atomRefs2="a84 a87" order="S"/>
                        <bond atomRefs2="a84 a86" order="S"/>
                        <bond atomRefs2="a87 a88" order="S"/>
                        <bond atomRefs2="a88 a90" order="S"/>
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                        <bond atomRefs2="a90 a91" order="S"/>
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                        <bond atomRefs2="a91 a92" order="S"/>
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                        <bond atomRefs2="a98 a100" order="S"/>
                        <bond atomRefs2="a98 a99" order="S"/>
                     </bondArray>
                     <formula concise="C46H45BFN3O3K2">
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                     </formula>
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                        <scalar units="unit:dalton">750.5165032000004</scalar>
                     </property>
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            </module>
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                        <bond atomRefs2="a56 a61" order="S"/>
                        <bond atomRefs2="a59 a55" order="S"/>
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                     </bondArray>
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                     </formula>
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                        <bond atomRefs2="a46 a52" order="S"/>
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                        <bond atomRefs2="a55 a58" order="S"/>
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                        <bond atomRefs2="a56 a61" order="S"/>
                        <bond atomRefs2="a59 a55" order="S"/>
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                        <bond atomRefs2="a63 a64" order="S"/>
                        <bond atomRefs2="a64 a65" order="S"/>
                        <bond atomRefs2="a64 a67" order="S"/>
                        <bond atomRefs2="a64 a66" order="S"/>
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                        <bond atomRefs2="a73 a74" order="S"/>
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                        <bond atomRefs2="a83 a84" order="S"/>
                        <bond atomRefs2="a84 a85" order="S"/>
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                        <bond atomRefs2="a84 a86" order="S"/>
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                        <bond atomRefs2="a98 a100" order="S"/>
                        <bond atomRefs2="a98 a99" order="S"/>
                     </bondArray>
                     <formula concise="C46H45BFN3O3K2">
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                     </formula>
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                        <scalar units="unit:dalton">750.5165032000004</scalar>
                     </property>
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                        <bond atomRefs2="a23 a30" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a37" order="S"/>
                        <bond atomRefs2="a26 a36" order="S"/>
                        <bond atomRefs2="a26 a35" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a28 a39" order="S"/>
                        <bond atomRefs2="a28 a40" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a33 a43" order="S"/>
                        <bond atomRefs2="a33 a42" order="S"/>
                        <bond atomRefs2="a34 a45" order="S"/>
                        <bond atomRefs2="a34 a44" order="S"/>
                        <bond atomRefs2="a38 a46" order="S"/>
                        <bond atomRefs2="a38 a47" order="S"/>
                        <bond atomRefs2="a39 a48" order="S"/>
                        <bond atomRefs2="a39 a46" order="S"/>
                        <bond atomRefs2="a42 a49" order="S"/>
                        <bond atomRefs2="a42 a50" order="S"/>
                        <bond atomRefs2="a44 a49" order="S"/>
                        <bond atomRefs2="a44 a51" order="S"/>
                        <bond atomRefs2="a46 a52" order="S"/>
                        <bond atomRefs2="a49 a53" order="S"/>
                        <bond atomRefs2="a55 a56" order="S"/>
                        <bond atomRefs2="a55 a58" order="S"/>
                        <bond atomRefs2="a55 a57" order="S"/>
                        <bond atomRefs2="a56 a61" order="S"/>
                        <bond atomRefs2="a59 a55" order="S"/>
                        <bond atomRefs2="a59 a58" order="S"/>
                        <bond atomRefs2="a59 a57" order="S"/>
                        <bond atomRefs2="a60 a56" order="S"/>
                        <bond atomRefs2="a60 a58" order="S"/>
                        <bond atomRefs2="a62 a68" order="S"/>
                        <bond atomRefs2="a62 a63" order="S"/>
                        <bond atomRefs2="a63 a76" order="S"/>
                        <bond atomRefs2="a63 a64" order="S"/>
                        <bond atomRefs2="a64 a65" order="S"/>
                        <bond atomRefs2="a64 a67" order="S"/>
                        <bond atomRefs2="a64 a66" order="S"/>
                        <bond atomRefs2="a68 a69" order="S"/>
                        <bond atomRefs2="a68 a73" order="S"/>
                        <bond atomRefs2="a69 a72" order="S"/>
                        <bond atomRefs2="a69 a70" order="S"/>
                        <bond atomRefs2="a69 a71" order="S"/>
                        <bond atomRefs2="a73 a75" order="S"/>
                        <bond atomRefs2="a73 a74" order="S"/>
                        <bond atomRefs2="a75 a76" order="S"/>
                        <bond atomRefs2="a75 a78" order="S"/>
                        <bond atomRefs2="a76 a77" order="S"/>
                        <bond atomRefs2="a78 a80" order="S"/>
                        <bond atomRefs2="a78 a81" order="S"/>
                        <bond atomRefs2="a78 a79" order="S"/>
                        <bond atomRefs2="a82 a87" order="S"/>
                        <bond atomRefs2="a82 a97" order="S"/>
                        <bond atomRefs2="a83 a84" order="S"/>
                        <bond atomRefs2="a84 a85" order="S"/>
                        <bond atomRefs2="a84 a87" order="S"/>
                        <bond atomRefs2="a84 a86" order="S"/>
                        <bond atomRefs2="a87 a88" order="S"/>
                        <bond atomRefs2="a88 a89" order="S"/>
                        <bond atomRefs2="a88 a90" order="S"/>
                        <bond atomRefs2="a90 a91" order="S"/>
                        <bond atomRefs2="a90 a95" order="S"/>
                        <bond atomRefs2="a91 a94" order="S"/>
                        <bond atomRefs2="a91 a92" order="S"/>
                        <bond atomRefs2="a91 a93" order="S"/>
                        <bond atomRefs2="a95 a96" order="S"/>
                        <bond atomRefs2="a95 a97" order="S"/>
                        <bond atomRefs2="a97 a98" order="S"/>
                        <bond atomRefs2="a98 a101" order="S"/>
                        <bond atomRefs2="a98 a100" order="S"/>
                        <bond atomRefs2="a98 a99" order="S"/>
                     </bondArray>
                     <formula concise="C46H45BFN3O3K2">
                        <atomArray count="46 45 1 1 3 3 2" elementType="C H B F N O K"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">750.5165032000004</scalar>
                     </property>
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               </module>
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            </module>
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                              z3="-1.15898238">
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                              x3="-0.75009025"
                              y3="3.09724496"
                              z3="0.95501889">
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                              x3="-0.4758695"
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                              z3="2.30398446">
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                        </atom>
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                              x3="-1.40476573"
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                        <bond atomRefs2="a30 a41" order="S"/>
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                        <bond atomRefs2="a34 a45" order="S"/>
                        <bond atomRefs2="a34 a44" order="S"/>
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                        <bond atomRefs2="a39 a48" order="S"/>
                        <bond atomRefs2="a39 a46" order="S"/>
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                        <bond atomRefs2="a46 a52" order="S"/>
                        <bond atomRefs2="a49 a53" order="S"/>
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                        <bond atomRefs2="a55 a57" order="S"/>
                        <bond atomRefs2="a56 a61" order="S"/>
                        <bond atomRefs2="a59 a55" order="S"/>
                        <bond atomRefs2="a59 a58" order="S"/>
                        <bond atomRefs2="a59 a57" order="S"/>
                        <bond atomRefs2="a60 a56" order="S"/>
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                        <bond atomRefs2="a63 a76" order="S"/>
                        <bond atomRefs2="a63 a64" order="S"/>
                        <bond atomRefs2="a64 a65" order="S"/>
                        <bond atomRefs2="a64 a67" order="S"/>
                        <bond atomRefs2="a64 a66" order="S"/>
                        <bond atomRefs2="a68 a69" order="S"/>
                        <bond atomRefs2="a68 a73" order="S"/>
                        <bond atomRefs2="a69 a72" order="S"/>
                        <bond atomRefs2="a69 a70" order="S"/>
                        <bond atomRefs2="a69 a71" order="S"/>
                        <bond atomRefs2="a73 a75" order="S"/>
                        <bond atomRefs2="a73 a74" order="S"/>
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                        <bond atomRefs2="a75 a78" order="S"/>
                        <bond atomRefs2="a76 a77" order="S"/>
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                        <bond atomRefs2="a78 a81" order="S"/>
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                        <bond atomRefs2="a82 a97" order="S"/>
                        <bond atomRefs2="a83 a84" order="S"/>
                        <bond atomRefs2="a84 a85" order="S"/>
                        <bond atomRefs2="a84 a87" order="S"/>
                        <bond atomRefs2="a84 a86" order="S"/>
                        <bond atomRefs2="a87 a88" order="S"/>
                        <bond atomRefs2="a88 a90" order="S"/>
                        <bond atomRefs2="a88 a89" order="S"/>
                        <bond atomRefs2="a90 a91" order="S"/>
                        <bond atomRefs2="a90 a95" order="S"/>
                        <bond atomRefs2="a91 a94" order="S"/>
                        <bond atomRefs2="a91 a92" order="S"/>
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                        <bond atomRefs2="a98 a100" order="S"/>
                        <bond atomRefs2="a98 a99" order="S"/>
                     </bondArray>
                     <formula concise="C46H45BFN3O3K2">
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                     </formula>
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                        <scalar units="unit:dalton">750.5165032000004</scalar>
                     </property>
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            </module>
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                              z3="0.95836486">
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                        <bond atomRefs2="a33 a42" order="S"/>
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                        <bond atomRefs2="a38 a47" order="S"/>
                        <bond atomRefs2="a39 a48" order="S"/>
                        <bond atomRefs2="a39 a46" order="S"/>
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                        <bond atomRefs2="a46 a52" order="S"/>
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                        <bond atomRefs2="a55 a57" order="S"/>
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                        <bond atomRefs2="a73 a74" order="S"/>
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                        <bond atomRefs2="a83 a84" order="S"/>
                        <bond atomRefs2="a84 a85" order="S"/>
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                        <bond atomRefs2="a98 a100" order="S"/>
                        <bond atomRefs2="a98 a99" order="S"/>
                     </bondArray>
                     <formula concise="C46H45BFN3O3K2">
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                     </formula>
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                     </property>
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            </module>
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                        <bond atomRefs2="a46 a52" order="S"/>
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                        <bond atomRefs2="a64 a65" order="S"/>
                        <bond atomRefs2="a64 a67" order="S"/>
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                        <bond atomRefs2="a98 a99" order="S"/>
                     </bondArray>
                     <formula concise="C46H45BFN3O3K2">
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                     </formula>
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            </module>
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                        <bond atomRefs2="a5 a62" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
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                        <bond atomRefs2="a11 a13" order="S"/>
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                        <bond atomRefs2="a64 a65" order="S"/>
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                        <bond atomRefs2="a98 a100" order="S"/>
                        <bond atomRefs2="a98 a99" order="S"/>
                     </bondArray>
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                     </formula>
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                     </formula>
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                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a82" order="S"/>
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                        <bond atomRefs2="a8 a9" order="S"/>
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                        <bond atomRefs2="a28 a40" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a33 a43" order="S"/>
                        <bond atomRefs2="a33 a42" order="S"/>
                        <bond atomRefs2="a34 a45" order="S"/>
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                        <bond atomRefs2="a38 a47" order="S"/>
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                        <bond atomRefs2="a39 a46" order="S"/>
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                        <bond atomRefs2="a46 a52" order="S"/>
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                        <bond atomRefs2="a55 a57" order="S"/>
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                        <bond atomRefs2="a59 a58" order="S"/>
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                     </bondArray>
                     <formula concise="C46H45BFN3O3K2">
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                     </formula>
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            </module>
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               <module cmlx:templateRef="molecule">
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                              x3="0.08889292"
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                              x3="1.01629885"
                              y3="-1.76381485"
                              z3="0.68250405">
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                        <atom elementType="C"
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                              y3="-1.32251868"
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                        <atom elementType="N"
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                              y3="-0.10705838"
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                        <atom elementType="N"
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                              x3="0.07564931"
                              y3="-0.80682823"
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                        <atom elementType="H"
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                              x3="2.47075553"
                              y3="-1.7516128"
                              z3="-1.0003572">
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                        <atom elementType="H"
                              id="a7"
                              x3="1.15411553"
                              y3="-2.65957412"
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                        <atom elementType="B"
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                              y3="1.34438548"
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                        <atom elementType="H"
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                        <atom elementType="H"
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                        <atom elementType="C"
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                              x3="-0.47125475"
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                        <atom elementType="C"
                              id="a13"
                              x3="-1.90049833"
                              y3="3.77982638"
                              z3="0.69437656">
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                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.41690095"
                              y3="2.99680034"
                              z3="3.36745939">
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                        </atom>
                        <atom elementType="C"
                              id="a15"
                              x3="0.89839345"
                              y3="2.66582176"
                              z3="2.68132869">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-2.95721891"
                              y3="3.93066996"
                              z3="1.61008551">
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                        <atom elementType="C"
                              id="a17"
                              x3="-2.04080413"
                              y3="4.34627181"
                              z3="-0.59252053">
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                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.87835646"
                              y3="3.32910434"
                              z3="3.02167206">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="-1.00736127"
                              y3="2.72542773"
                              z3="4.7229891">
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                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="1.31769169"
                              y3="2.53737458"
                              z3="3.9683149">
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                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="1.61275122"
                              y3="2.61088337"
                              z3="1.86271312">
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                        <atom elementType="C"
                              id="a22"
                              x3="-4.12195046"
                              y3="4.59846003"
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                        <atom elementType="C"
                              id="a23"
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                              y3="5.00433316"
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                        <atom elementType="H"
                              id="a24"
                              x3="-1.18990557"
                              y3="4.2770083"
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                        </atom>
                        <atom elementType="C"
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                              x3="-3.42836987"
                              y3="4.40233843"
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                              id="a26"
                              x3="-3.71934057"
                              y3="2.03554258"
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                        <atom elementType="C"
                              id="a27"
                              x3="0.373963"
                              y3="2.52690573"
                              z3="5.02978078">
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                        <atom elementType="C"
                              id="a28"
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                              y3="2.61032183"
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                              y3="2.38553049"
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                              id="a30"
                              x3="-4.26402694"
                              y3="5.12651959"
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                              id="a31"
                              x3="-4.94253334"
                              y3="4.70873384"
                              z3="1.91859928">
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                        <atom elementType="H"
                              id="a32"
                              x3="-3.27584809"
                              y3="5.43312212"
                              z3="-1.97636703">
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                        </atom>
                        <atom elementType="C"
                              id="a33"
                              x3="-2.6659532"
                              y3="5.55491989"
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                        </atom>
                        <atom elementType="C"
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                              x3="-4.67940109"
                              y3="4.30950602"
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                              y3="2.26456803"
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                              id="a39"
                              x3="-1.48870957"
                              y3="2.3345839"
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                              id="a40"
                              x3="-2.98166602"
                              y3="2.72689824"
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               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
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                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">40</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.09107489"
                              y3="0.20225792"
                              z3="0.10160799">
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                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="1.02145141"
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.65987223"
                              y3="-1.32305786"
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                        </atom>
                        <atom elementType="N"
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                              x3="1.09168632"
                              y3="-0.10856904"
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                        </atom>
                        <atom elementType="N"
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                              x3="0.08082877"
                              y3="-0.80677524"
                              z3="1.01026786">
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                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="2.47125397"
                              y3="-1.75231548"
                              z3="-1.00575522">
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                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.161517"
                              y3="-2.6583811"
                              z3="1.27873967">
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                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="-1.03054805"
                              y3="1.34396207"
                              z3="-0.12039794">
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                        </atom>
                        <atom elementType="H"
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                              x3="-2.05367639"
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                              z3="0.49420945">
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                        </atom>
                        <atom elementType="H"
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                              x3="-0.93276056"
                              y3="1.96211776"
                              z3="-1.14737018">
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                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.71429031"
                              y3="3.10191605"
                              z3="0.99234328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.47020416"
                              y3="2.90619964"
                              z3="2.34542318">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-1.8943356"
                              y3="3.77916619"
                              z3="0.69376021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.41810581"
                              y3="2.99543364"
                              z3="3.3676882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a15"
                              x3="0.89849195"
                              y3="2.66168022"
                              z3="2.68696928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-2.95396215"
                              y3="3.9290412"
                              z3="1.60609262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="-2.02909107"
                              y3="4.34859586"
                              z3="-0.59236734">
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                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.87875398"
                              y3="3.32772196"
                              z3="3.01805869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="-1.01152355"
                              y3="2.72606974"
                              z3="4.72452832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="1.31509844"
                              y3="2.53554292"
                              z3="3.9750846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="1.61450109"
                              y3="2.60446111"
                              z3="1.86972927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a22"
                              x3="-4.11736598"
                              y3="4.59705676"
                              z3="1.19770223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a23"
                              x3="-3.18782395"
                              y3="5.00715537"
                              z3="-0.97634062">
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                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.17483547"
                              y3="4.28126657"
                              z3="-1.26865261">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-3.43117068"
                              y3="4.40166407"
                              z3="3.97447683">
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                        </atom>
                        <atom elementType="C"
                              id="a26"
                              x3="-3.71967554"
                              y3="2.03415516"
                              z3="3.01165377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="0.36914119"
                              y3="2.52800566"
                              z3="5.03460125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a28"
                              x3="-1.92103288"
                              y3="2.61314933"
                              z3="5.8185876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="2.37332107"
                              y3="2.38346382"
                              z3="4.20216038">
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                        </atom>
                        <atom elementType="C"
                              id="a30"
                              x3="-4.2545953"
                              y3="5.12695068"
                              z3="-0.08035076">
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                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-4.94061992"
                              y3="4.70634672"
                              z3="1.90820696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-3.25877824"
                              y3="5.43818435"
                              z3="-1.97894126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a33"
                              x3="-2.66947373"
                              y3="5.55456046"
                              z3="4.20870194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a34"
                              x3="-4.68373847"
                              y3="4.30926877"
                              z3="4.58749069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="-3.73457033"
                              y3="1.53571794"
                              z3="3.99180259">
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                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="-4.75623278"
                              y3="2.23089253"
                              z3="2.6987711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="-3.27736182"
                              y3="1.33513161"
                              z3="2.29091001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a38"
                              x3="0.78445068"
                              y3="2.2688826"
                              z3="6.36589058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a39"
                              x3="-1.49789943"
                              y3="2.34057157"
                              z3="7.0996545">
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                        </atom>
                        <atom elementType="H"
                              id="a40"
                              x3="-2.98785498"
                              y3="2.72905784"
                              z3="5.64995761">
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                        </atom>
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                              id="a41"
                              x3="-5.1757481"
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                              id="a42"
                              x3="-3.1337516"
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                              z3="5.03568064">
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                        </atom>
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                              x3="-1.68970411"
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                              z3="3.73275527">
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                        </atom>
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                              id="a44"
                              x3="-5.1573458"
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                              z3="5.41769916">
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                        </atom>
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                              x3="-5.30623591"
                              y3="3.42654774"
                              z3="4.43293412">
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                              x3="-0.12656641"
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                        </atom>
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                              x3="1.85211989"
                              y3="2.12798505"
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                        </atom>
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                              id="a48"
                              x3="-2.23794835"
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                        </atom>
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                              x3="-4.38477083"
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                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.51646398"
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                              z3="5.20475148">
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                        </atom>
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                              x3="-6.13870927"
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                        </atom>
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                              x3="0.2002434"
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                        </atom>
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                              x3="-4.75243438"
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                        </atom>
                        <atom elementType="F"
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                              x3="-1.80368944"
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                        </atom>
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                              id="a55"
                              x3="1.62225628"
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                        <atom elementType="O"
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="K"
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                        </atom>
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                        </atom>
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                       dictRef="cc:energy"
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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">0.000373024121 0.000068271466 0.020079297464 0.002660796843</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"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">41</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.09138835"
                              y3="0.20126501"
                              z3="0.10134667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="1.02195545"
                              y3="-1.76448466"
                              z3="0.68024813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.65988465"
                              y3="-1.32401717"
                              z3="-0.42742315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="1.09161863"
                              y3="-0.10945311"
                              z3="-0.75931398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="0.08153217"
                              y3="-0.80782155"
                              z3="1.00992947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="2.47096217"
                              y3="-1.75327371"
                              z3="-1.00731042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.16225382"
                              y3="-2.65952636"
                              z3="1.27766341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="-1.03039607"
                              y3="1.34283468"
                              z3="-0.12039063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.05345208"
                              y3="1.18250755"
                              z3="0.49435399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.93245896"
                              y3="1.96110296"
                              z3="-1.14732684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.71416219"
                              y3="3.1005966"
                              z3="0.99243535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.47061156"
                              y3="2.90492186"
                              z3="2.34562572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-1.89396943"
                              y3="3.77803505"
                              z3="0.69332504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a14"
                              x3="-1.41879908"
                              y3="2.99485003"
                              z3="3.36753731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a15"
                              x3="0.89786071"
                              y3="2.65975416"
                              z3="2.68763174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="-2.95404702"
                              y3="3.9279136"
                              z3="1.6050597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="-2.02789475"
                              y3="4.34752843"
                              z3="-0.59281629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="-2.87927329"
                              y3="3.3273418"
                              z3="3.01736145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="-1.01267524"
                              y3="2.72614331"
                              z3="4.72464416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="1.3140597"
                              y3="2.53413084"
                              z3="3.9759272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a21"
                              x3="1.61396771"
                              y3="2.60155484"
                              z3="1.87053508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a22"
                              x3="-4.11734526"
                              y3="4.59563417"
                              z3="1.19587905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a23"
                              x3="-3.18647676"
                              y3="5.00587101"
                              z3="-0.97756225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.1729605"
                              y3="4.28064265"
                              z3="-1.26825533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-3.43157377"
                              y3="4.40214393"
                              z3="3.97288058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a26"
                              x3="-3.72053194"
                              y3="2.03399201"
                              z3="3.01159726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="0.36783334"
                              y3="2.52780415"
                              z3="5.0352052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a28"
                              x3="-1.92250963"
                              y3="2.61438577"
                              z3="5.81854185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="2.37213541"
                              y3="2.38161865"
                              z3="4.20337447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a30"
                              x3="-4.2538827"
                              y3="5.12536759"
                              z3="-0.08229924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-4.94103466"
                              y3="4.70490085"
                              z3="1.90586797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-3.25682393"
                              y3="5.43697313"
                              z3="-1.98016168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a33"
                              x3="-2.66954449"
                              y3="5.554956"
                              z3="4.20645312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a34"
                              x3="-4.68441556"
                              y3="4.31070687"
                              z3="4.58545784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="-3.73567407"
                              y3="1.53609704"
                              z3="3.99201947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="-4.75699774"
                              y3="2.23080359"
                              z3="2.69847822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="-3.27830393"
                              y3="1.33445835"
                              z3="2.29129097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a38"
                              x3="0.78271024"
                              y3="2.26960344"
                              z3="6.3667976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a39"
                              x3="-1.49979204"
                              y3="2.34276105"
                              z3="7.09993565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a40"
                              x3="-2.9892457"
                              y3="2.73051381"
                              z3="5.64954176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-5.17496529"
                              y3="5.63657012"
                              z3="-0.3715671">
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                        </atom>
                        <atom elementType="C"
                              id="a42"
                              x3="-3.13381413"
                              y3="6.57399302"
                              z3="5.03232973">
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                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-1.68955648"
                              y3="5.64661665"
                              z3="3.73081725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="-5.15801723"
                              y3="5.33129266"
                              z3="5.41455446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="-5.30716262"
                              y3="3.42807697"
                              z3="4.43137618">
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                        </atom>
                        <atom elementType="C"
                              id="a46"
                              x3="-0.12859422"
                              y3="2.17385676"
                              z3="7.3918539">
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                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="1.85027112"
                              y3="2.12844405"
                              z3="6.55851999">
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                        </atom>
                        <atom elementType="H"
                              id="a48"
                              x3="-2.24006661"
                              y3="2.25129631"
                              z3="7.89854414">
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                        </atom>
                        <atom elementType="C"
                              id="a49"
                              x3="-4.3851471"
                              y3="6.46643561"
                              z3="5.64465646">
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                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.51628858"
                              y3="7.45960057"
                              z3="5.20087507">
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                        </atom>
                        <atom elementType="H"
                              id="a51"
                              x3="-6.13962582"
                              y3="5.23183157"
                              z3="5.88402629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a52"
                              x3="0.19788218"
                              y3="1.96357889"
                              z3="8.4126353">
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                        </atom>
                        <atom elementType="H"
                              id="a53"
                              x3="-4.75282459"
                              y3="7.26347172"
                              z3="6.29478694">
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                        </atom>
                        <atom elementType="F"
                              id="a54"
                              x3="-1.8037052"
                              y3="-0.26355471"
                              z3="-1.38333845">
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                        </atom>
                        <atom elementType="C"
                              id="a55"
                              x3="1.62419412"
                              y3="5.15911333"
                              z3="-0.8376821">
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                        </atom>
                        <atom elementType="O"
                              id="a56"
                              x3="1.22749125"
                              y3="4.79230976"
                              z3="0.40437739">
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                        </atom>
                        <atom elementType="O"
                              id="a57"
                              x3="0.95701974"
                              y3="4.7987102"
                              z3="-1.82707671">
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                        </atom>
                        <atom elementType="O"
                              id="a58"
                              x3="2.67427984"
                              y3="5.85785566"
                              z3="-0.86120571">
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                        </atom>
                        <atom elementType="K"
                              id="a59"
                              x3="2.4875489"
                              y3="6.19774067"
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                        </atom>
                        <atom elementType="K"
                              id="a60"
                              x3="3.41398595"
                              y3="5.53379217"
                              z3="1.72611244">
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                        </atom>
                        <atom elementType="H"
                              id="a61"
                              x3="0.46504626"
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                        </atom>
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                              id="a62"
                              x3="-0.6657547"
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                        </atom>
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                              x3="-2.02105204"
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                        </atom>
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                              x3="-2.72694825"
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                              x3="-2.40725765"
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                              x3="-3.81602492"
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                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-3492.281690246575</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000156240357 0.000019935125 0.011556939243 0.001362463530</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002880177745 0.001920118497</array>
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            </module>
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <scalar dictRef="cc:ircStep" id="step">0</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module dictRef="cc:vibrations">
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