<?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:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        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="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList/>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.234877"
                        y3="3.213956"
                        z3="0.505747"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.231664"
                        y3="1.892297"
                        z3="0.332022"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.90527"
                        y3="1.400005"
                        z3="0.841619"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.634585"
                        y3="2.408855"
                        z3="1.345524"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.943124"
                        y3="3.595821"
                        z3="1.154015"/>
                  <atom elementType="B"
                        id="a6"
                        x3="1.300133"
                        y3="-0.100164"
                        z3="0.766668"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.16337"
                        y3="-0.945452"
                        z3="1.371616"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.108665"
                        y3="-0.812085"
                        z3="0.984493"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.839154"
                        y3="-1.681272"
                        z3="1.679155"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.013825"
                        y3="-2.411307"
                        z3="2.543706"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.254403"
                        y3="-1.902883"
                        z3="2.311484"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="-1.592893"
                        y3="0.653797"
                        z3="-0.524763"/>
                  <atom elementType="N"
                        id="a13"
                        x3="1.560702"
                        y3="-0.506368"
                        z3="-0.68487"/>
                  <atom elementType="N"
                        id="a14"
                        x3="0.575778"
                        y3="-0.593011"
                        z3="-1.582569"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.132924"
                        y3="-0.901895"
                        z3="-2.744479"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.526501"
                        y3="-1.024743"
                        z3="-2.608202"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.750411"
                        y3="-0.759976"
                        z3="-1.270315"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.523334"
                        y3="-1.027778"
                        z3="-3.638398"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.668501"
                        y3="-0.736781"
                        z3="-0.688311"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.254933"
                        y3="-1.274353"
                        z3="-3.374747"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.311023"
                        y3="-0.257559"
                        z3="1.420044"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.217592"
                        y3="-2.152687"
                        z3="2.749482"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.599786"
                        y3="2.207894"
                        z3="1.803382"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.303487"
                        y3="-3.190786"
                        z3="3.242692"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.246204"
                        y3="4.597682"
                        z3="1.444005"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.91684"
                        y3="-1.738763"
                        z3="1.538878"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.077984"
                        y3="3.808347"
                        z3="0.1629"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.066196"
                        y3="-1.066432"
                        z3="-2.130698"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.964024"
                        y3="1.748175"
                        z3="-1.574709"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.964786"
                        y3="-0.767666"
                        z3="-1.56656"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.315319"
                        y3="-1.648388"
                        z3="-1.012618"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.225909"
                        y3="0.386749"
                        z3="-0.508811"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.712954"
                        y3="-0.413231"
                        z3="-2.287381"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
               </bondArray>
               <formula concise="C10H15BN6Pt">
                  <atomArray count="10 15 1 6 1" elementType="C H B N Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">410.0362</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C9H10BN6.CH3.Pt.2H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;;/h1-10H;1H3;;;/q-2;;+2;;/rC10H15BN6Pt/c1-18-16-9-3-7-14(16)11(13-6-2-5-12-13)15-8-4-10-17(15)18/h2-11H,18H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,10,16,1,9,15,4,11,17,6,2,8,14,3,7,13;30;12;29;32/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,11-1,12-1,13.2;1.3;;;/rA:33nC3NNC3C3B4NNC3C3C3PtNN2C3C3C3HHHHHHHHHHHHCHHH/rB:s1;s2;s3;s1s4;s3;s6;s7;s8;s9;s7s10;s2s8;s6;s13;s14;s15;s13s16;s15;s17;s16;s6;s11;s4;s10;s5;s9;s1;;s12;s12s28;s30;s12;s30;/rC:-.2349,3.214,.5057;-.2317,1.8923,.332;.9053,1.4,.8416;1.6346,2.4089,1.3455;.9431,3.5958,1.154;1.3001,-.1002,.7667;.1634,-.9455,1.3716;-1.1087,-.8121,.9845;-1.8392,-1.6813,1.6792;-1.0138,-2.4113,2.5437;.2544,-1.9029,2.3115;-1.5929,.6538,-.5248;1.5607,-.5064,-.6849;.5758,-.593,-1.5826;1.1329,-.9019,-2.7445;2.5265,-1.0247,-2.6082;2.7504,-.76,-1.2703;.5233,-1.0278,-3.6384;3.6685,-.7368,-.6883;3.2549,-1.2744,-3.3747;2.311,-.2576,1.42;1.2176,-2.1527,2.7495;2.5998,2.2079,1.8034;-1.3035,-3.1908,3.2427;1.2462,4.5977,1.444;-2.9168,-1.7388,1.5389;-1.078,3.8083,.1629;-2.0662,-1.0664,-2.1307;-1.964,1.7482,-1.5747;-2.9648,-.7677,-1.5666;-3.3153,-1.6484,-1.0126;-3.2259,.3867,-.5088;-3.713,-.4132,-2.2874;/R:/0/N:30,16,5,10,15,17,4,11,1,9,6,14,13,3,7,2,8,12/E:(3,4)(7,8)(9,10)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.2,18.5</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1087</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">reaction-25_idppts_pbe0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">140</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">345</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1553.8740545392 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.049e-03</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.015 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.008 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.024 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1087</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">reaction-25_idppts_pbe0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">140</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">345</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1553.5527514487 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.033e-03</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.015 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.007 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.023 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="9">PBE0 D3BJ def2-SVP def2/J TightSCF defgrid3 RIJCOSX Fast-NEB-TS TightOpt</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs 8 end</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">neb</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">product "reaction-25_PROD_pbe0.xyz"</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">calc_hess true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">trust -0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxstep 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 300</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.227558"
                              y3="3.206465"
                              z3="0.488171"/>
                        <atom elementType="N"
                              id="a2"
                              x3="-0.223982"
                              y3="1.883219"
                              z3="0.323254"/>
                        <atom elementType="N"
                              id="a3"
                              x3="0.910792"
                              y3="1.396617"
                              z3="0.843904"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.636917"
                              y3="2.409017"
                              z3="1.345316"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.946091"
                              y3="3.594477"
                              z3="1.140987"/>
                        <atom elementType="B"
                              id="a6"
                              x3="1.306459"
                              y3="-0.103018"
                              z3="0.775657"/>
                        <atom elementType="N"
                              id="a7"
                              x3="0.16552"
                              y3="-0.948174"
                              z3="1.375314"/>
                        <atom elementType="N"
                              id="a8"
                              x3="-1.105629"
                              y3="-0.819019"
                              z3="0.982554"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.836121"
                              y3="-1.688447"
                              z3="1.677212"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-1.012283"
                              y3="-2.414198"
                              z3="2.546976"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.255652"
                              y3="-1.903205"
                              z3="2.31817"/>
                        <atom elementType="Pt"
                              id="a12"
                              x3="-1.600131"
                              y3="0.641766"
                              z3="-0.529819"/>
                        <atom elementType="N"
                              id="a13"
                              x3="1.572336"
                              y3="-0.503403"
                              z3="-0.676348"/>
                        <atom elementType="N"
                              id="a14"
                              x3="0.584912"
                              y3="-0.560797"
                              z3="-1.573683"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.137513"
                              y3="-0.865559"
                              z3="-2.739498"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.5294"
                              y3="-1.014748"
                              z3="-2.604488"/>
                        <atom elementType="C"
                              id="a17"
                              x3="2.758999"
                              y3="-0.769469"
                              z3="-1.263067"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.524338"
                              y3="-0.968805"
                              z3="-3.634087"/>
                        <atom elementType="H"
                              id="a19"
                              x3="3.677723"
                              y3="-0.768429"
                              z3="-0.681256"/>
                        <atom elementType="H"
                              id="a20"
                              x3="3.254633"
                              y3="-1.267522"
                              z3="-3.373257"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.312798"
                              y3="-0.263186"
                              z3="1.435438"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.21768"
                              y3="-2.149404"
                              z3="2.760847"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.599713"
                              y3="2.212124"
                              z3="1.810149"/>
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                              id="a24"
                              x3="-1.302067"
                              y3="-3.192479"
                              z3="3.247318"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.24723"
                              y3="4.598474"
                              z3="1.425819"/>
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                              id="a26"
                              x3="-2.91315"
                              y3="-1.748263"
                              z3="1.532614"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-1.068947"
                              y3="3.79817"
                              z3="0.136453"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.102999"
                              y3="-1.089723"
                              z3="-2.15144"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-1.967608"
                              y3="1.737186"
                              z3="-1.577541"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-2.981224"
                              y3="-0.768742"
                              z3="-1.567991"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.340905"
                              y3="-1.637709"
                              z3="-1.001486"/>
                        <atom elementType="H"
                              id="a32"
                              x3="-3.216417"
                              y3="0.372618"
                              z3="-0.515052"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-3.739685"
                              y3="-0.405834"
                              z3="-2.277139"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a27" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a6 a13" order="S"/>
                        <bond atomRefs2="a6 a21" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a9 a26" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a24" order="S"/>
                        <bond atomRefs2="a11 a22" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a32" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                     </bondArray>
                     <formula concise="C10H15BN6Pt">
                        <atomArray count="10 15 1 6 1" elementType="C H B N Pt"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">410.0362</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H10BN6.CH3.Pt.2H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;;/h1-10H;1H3;;;/q-2;;+2;;/rC10H15BN6Pt/c1-18-16-9-3-7-14(16)11(13-6-2-5-12-13)15-8-4-10-17(15)18/h2-11H,18H2,1H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="0.915383"
                              y3="1.39417"
                              z3="0.846159"/>
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                              x3="1.6370"
                              y3="2.410659"
                              z3="1.345997"/>
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                              x3="0.945893"
                              y3="3.593834"
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                              x3="0.258089"
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                              y3="-0.783358"
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                              z3="0.109174"/>
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                              x3="-1.966265"
                              y3="1.723296"
                              z3="-1.584576"/>
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                              y3="-0.767115"
                              z3="-1.5661"/>
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                              y3="-1.625109"
                              z3="-0.988259"/>
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                              id="a32"
                              x3="-3.204099"
                              y3="0.362477"
                              z3="-0.518976"/>
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                              x3="-3.76662"
                              y3="-0.394059"
                              z3="-2.261392"/>
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                        <bond atomRefs2="a1 a27" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a6 a13" order="S"/>
                        <bond atomRefs2="a6 a21" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a9 a26" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a24" order="S"/>
                        <bond atomRefs2="a11 a22" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a32" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                     </bondArray>
                     <formula concise="C10H15BN6Pt">
                        <atomArray count="10 15 1 6 1" elementType="C H B N Pt"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">410.0362</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H10BN6.CH3.Pt.2H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;;/h1-10H;1H3;;;/q-2;;+2;;/rC10H15BN6Pt/c1-18-16-9-3-7-14(16)11(13-6-2-5-12-13)15-8-4-10-17(15)18/h2-11H,18H2,1H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              y3="1.392453"
                              z3="0.849118"/>
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                              y3="2.413113"
                              z3="1.349012"/>
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                              id="a5"
                              x3="0.943149"
                              y3="3.593581"
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                              y3="-0.104906"
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                        <atom elementType="C"
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                        <atom elementType="Pt"
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                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a27" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a6 a21" order="S"/>
                        <bond atomRefs2="a6 a13" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a9 a26" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a24" order="S"/>
                        <bond atomRefs2="a11 a22" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a32" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                     </bondArray>
                     <formula concise="C10H15BN6Pt">
                        <atomArray count="10 15 1 6 1" elementType="C H B N Pt"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">410.0362</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H10BN6.CH3.Pt.2H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;;/h1-10H;1H3;;;/q-2;;+2;;/rC10H15BN6Pt/c1-18-16-9-3-7-14(16)11(13-6-2-5-12-13)15-8-4-10-17(15)18/h2-11H,18H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,10,16,1,9,15,4,11,17,6,2,8,14,3,7,13;30;12;29;32/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,11-1,12-1,13.2;1.3;;;/rA:33nC3NNC3C3B4NNC3C3C3PtNN2C3C3C3HHHHHHHHHHHHCHHH/rB:s1;s2;s3;s1s4;s3;s6;s7;s8;s9;s7s10;s2s8;s6;s13;s14;s15;s13s16;s15;s17;s16;s6;s11;s4;s10;s5;s9;s1;;s12;s12s28;s30;s12;s30;/rC:-.2189,3.1917,.4533;-.2098,1.8663,.3039;.919,1.3925,.8491;1.6349,2.4131,1.349;.9431,3.5936,1.1192;1.319,-.1049,.7916;.1731,-.9531,1.382;-1.0953,-.8366,.9747;-1.8254,-1.7077,1.6681;-1.0049,-2.4213,2.5512;.2614,-1.9017,2.3321;-1.6015,.6126,-.5478;1.5913,-.4965,-.6616;.604,-.489,-1.5612;1.1475,-.7923,-2.7326;2.532,-1.0052,-2.5966;2.7691,-.799,-1.2487;.5312,-.8466,-3.6296;3.6856,-.8494,-.6652;3.2501,-1.2715,-3.3677;2.3185,-.2684,1.4608;1.2206,-2.1373,2.7867;2.5917,2.226,1.8304;-1.2949,-3.1974,3.254;1.2367,4.6021,1.3961;-2.9003,-1.7763,1.512;-1.0571,3.7762,.0821;-2.1797,-1.128,-2.187;-1.9599,1.7071,-1.5959;-3.0119,-.7637,-1.5628;-3.388,-1.611,-.9743;-3.1895,.355,-.5227;-3.7918,-.3791,-2.2426;/R:/0/N:30,16,5,10,15,17,4,11,1,9,6,14,13,3,7,2,8,12/E:(3,4)(7,8)(9,10)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.2,18.5</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="-0.217016"
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                              z3="0.294844"/>
                        <atom elementType="N"
                              id="a3"
                              x3="0.921773"
                              y3="1.392064"
                              z3="0.852343"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.631201"
                              y3="2.416624"
                              z3="1.353974"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.938189"
                              y3="3.594197"
                              z3="1.113077"/>
                        <atom elementType="B"
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                              x3="1.325405"
                              y3="-0.10364"
                              z3="0.797691"/>
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                              x3="0.178814"
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                              x3="-1.087629"
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                        <atom elementType="C"
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                              x3="-1.81753"
                              y3="-1.718291"
                              z3="1.660868"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-0.999197"
                              y3="-2.424316"
                              z3="2.552096"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.266004"
                              y3="-1.899209"
                              z3="2.338899"/>
                        <atom elementType="Pt"
                              id="a12"
                              x3="-1.596845"
                              y3="0.597959"
                              z3="-0.559674"/>
                        <atom elementType="N"
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                        <atom elementType="N"
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                              y3="-1.006696"
                              z3="-2.593068"/>
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                              id="a17"
                              x3="2.770978"
                              y3="-0.816593"
                              z3="-1.242863"/>
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                              id="a18"
                              x3="0.536318"
                              y3="-0.792694"
                              z3="-3.628786"/>
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                              id="a19"
                              x3="3.684998"
                              y3="-0.892378"
                              z3="-0.657958"/>
                        <atom elementType="H"
                              id="a20"
                              x3="3.246102"
                              y3="-1.282928"
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                        <atom elementType="H"
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                              x3="2.323135"
                              y3="-0.267314"
                              z3="1.46941"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.223369"
                              y3="-2.128426"
                              z3="2.800608"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.584351"
                              y3="2.234301"
                              z3="1.844268"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.28944"
                              y3="-3.199151"
                              z3="3.2562"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.226713"
                              y3="4.604707"
                              z3="1.388263"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.891096"
                              y3="-1.792677"
                              z3="1.497989"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-1.053536"
                              y3="3.76646"
                              z3="0.057987"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.217975"
                              y3="-1.142311"
                              z3="-2.202143"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-1.951753"
                              y3="1.6902"
                              z3="-1.609606"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-3.026249"
                              y3="-0.758573"
                              z3="-1.558265"/>
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                              id="a31"
                              x3="-3.409124"
                              y3="-1.596286"
                              z3="-0.960113"/>
                        <atom elementType="H"
                              id="a32"
                              x3="-3.176477"
                              y3="0.349075"
                              z3="-0.526642"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-3.81651"
                              y3="-0.362001"
                              z3="-2.221707"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a27" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a6 a21" order="S"/>
                        <bond atomRefs2="a6 a13" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a9 a26" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a24" order="S"/>
                        <bond atomRefs2="a11 a22" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a32" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                     </bondArray>
                     <formula concise="C10H15BN6Pt">
                        <atomArray count="10 15 1 6 1" elementType="C H B N Pt"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">410.0362</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H10BN6.CH3.Pt.2H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;;/h1-10H;1H3;;;/q-2;;+2;;/rC10H15BN6Pt/c1-18-16-9-3-7-14(16)11(13-6-2-5-12-13)15-8-4-10-17(15)18/h2-11H,18H2,1H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="-0.215189"
                              y3="3.180791"
                              z3="0.424589"/>
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                              z3="0.28544"/>
                        <atom elementType="N"
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                              y3="1.391485"
                              z3="0.855293"/>
                        <atom elementType="C"
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                              x3="1.626211"
                              y3="2.419128"
                              z3="1.359327"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.93311"
                              y3="3.594472"
                              z3="1.10785"/>
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                              id="a6"
                              x3="1.330276"
                              y3="-0.102616"
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                              y3="-0.957123"
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                        <atom elementType="Pt"
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                        <bond atomRefs2="a8 a9" order="S"/>
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                        <bond atomRefs2="a9 a26" order="S"/>
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                        <bond atomRefs2="a10 a11" order="S"/>
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                        <bond atomRefs2="a11 a22" order="S"/>
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                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                     </bondArray>
                     <formula concise="C10H15BN6Pt">
                        <atomArray count="10 15 1 6 1" elementType="C H B N Pt"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">410.0362</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H10BN6.CH3.Pt.2H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;;/h1-10H;1H3;;;/q-2;;+2;;/rC10H15BN6Pt/c1-18-16-9-3-7-14(16)11(13-6-2-5-12-13)15-8-4-10-17(15)18/h2-11H,18H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,10,16,1,9,15,4,11,17,6,2,8,14,3,7,13;30;12;29;32/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,11-1,12-1,13.2;1.3;;;/rA:33nC3NNC3C3B4NNC3C3C3PtNN2C3C3C3HHHHHHHHHHHHCHHH/rB:s1;s2;s3;s1s4;s3;s6;s7;s8;s9;s7s10;s2s8;s6;s13;s14;s15;s13s16;s15;s17;s16;s6;s11;s4;s10;s5;s9;s1;;s12;s12s28;s30;s12;s30;/rC:-.2152,3.1808,.4246;-.1982,1.8543,.2854;.9227,1.3915,.8553;1.6262,2.4191,1.3593;.9331,3.5945,1.1079;1.3303,-.1026,.8019;.1838,-.9571,1.3856;-1.0807,-.8557,.9612;-1.8104,-1.7293,1.6521;-.9943,-2.4285,2.5508;.2698,-1.898,2.3437;-1.594,.5853,-.5705;1.6046,-.4883,-.6531;.6216,-.4317,-1.5564;1.1591,-.7419,-2.7292;2.5345,-1.0081,-2.5894;2.7738,-.8273,-1.2376;.5435,-.7609,-3.6282;3.6855,-.9184,-.6512;3.2473,-1.2908,-3.3597;2.3271,-.2647,1.4754;1.2254,-2.1212,2.812;2.5754,2.2406,1.8586;-1.2849,-3.2025,3.2556;1.2173,4.6065,1.3819;-2.8826,-1.8094,1.4825;-1.0494,3.7586,.0342;-2.2552,-1.1478,-2.2145;-1.9464,1.675,-1.6223;-3.0389,-.7484,-1.5501;-3.4255,-1.5779,-.9426;-3.1644,.3444,-.5296;-3.8409,-.3399,-2.1937;/R:/0/N:30,16,5,10,15,17,4,11,1,9,6,14,13,3,7,2,8,12/E:(3,4)(7,8)(9,10)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.2,18.5</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.219994"
                              y3="3.179965"
                              z3="0.424071"/>
                        <atom elementType="N"
                              id="a2"
                              x3="-0.195929"
                              y3="1.854064"
                              z3="0.28239"/>
                        <atom elementType="N"
                              id="a3"
                              x3="0.925069"
                              y3="1.39593"
                              z3="0.855932"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.621826"
                              y3="2.426198"
                              z3="1.36463"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.923733"
                              y3="3.598376"
                              z3="1.112579"/>
                        <atom elementType="B"
                              id="a6"
                              x3="1.336207"
                              y3="-0.096483"
                              z3="0.802645"/>
                        <atom elementType="N"
                              id="a7"
                              x3="0.190849"
                              y3="-0.954139"
                              z3="1.38557"/>
                        <atom elementType="N"
                              id="a8"
                              x3="-1.071426"
                              y3="-0.862327"
                              z3="0.952467"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.799966"
                              y3="-1.73802"
                              z3="1.642284"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-0.985242"
                              y3="-2.428291"
                              z3="2.549093"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.276812"
                              y3="-1.890479"
                              z3="2.348017"/>
                        <atom elementType="Pt"
                              id="a12"
                              x3="-1.585336"
                              y3="0.578333"
                              z3="-0.580799"/>
                        <atom elementType="N"
                              id="a13"
                              x3="1.610108"
                              y3="-0.482433"
                              z3="-0.652691"/>
                        <atom elementType="N"
                              id="a14"
                              x3="0.632807"
                              y3="-0.39743"
                              z3="-1.559706"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.165055"
                              y3="-0.722576"
                              z3="-2.730851"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.532018"
                              y3="-1.026978"
                              z3="-2.585969"/>
                        <atom elementType="C"
                              id="a17"
                              x3="2.771745"
                              y3="-0.852651"
                              z3="-1.233309"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.552098"
                              y3="-0.722637"
                              z3="-3.631845"/>
                        <atom elementType="H"
                              id="a19"
                              x3="3.678782"
                              y3="-0.968177"
                              z3="-0.643876"/>
                        <atom elementType="H"
                              id="a20"
                              x3="3.239999"
                              y3="-1.328122"
                              z3="-3.35386"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.333111"
                              y3="-0.25812"
                              z3="1.475856"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.230837"
                              y3="-2.105978"
                              z3="2.823158"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.569695"
                              y3="2.251627"
                              z3="1.86788"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.275201"
                              y3="-3.201612"
                              z3="3.255033"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.201548"
                              y3="4.611384"
                              z3="1.389771"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.870379"
                              y3="-1.825846"
                              z3="1.465874"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-1.055613"
                              y3="3.75422"
                              z3="0.031517"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.283321"
                              y3="-1.146215"
                              z3="-2.226016"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-1.93672"
                              y3="1.667325"
                              z3="-1.632762"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-3.05327"
                              y3="-0.744295"
                              z3="-1.547062"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.436671"
                              y3="-1.573618"
                              z3="-0.937114"/>
                        <atom elementType="H"
                              id="a32"
                              x3="-3.159673"
                              y3="0.338001"
                              z3="-0.536392"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-3.863557"
                              y3="-0.328994"
                              z3="-2.176516"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a27" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a6 a21" order="S"/>
                        <bond atomRefs2="a6 a13" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a9 a26" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a24" order="S"/>
                        <bond atomRefs2="a11 a22" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a32" order="S"/>
                        <bond atomRefs2="a12 a29" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                     </bondArray>
                     <formula concise="C10H15BN6Pt">
                        <atomArray count="10 15 1 6 1" elementType="C H B N Pt"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">410.0362</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H10BN6.CH3.Pt.2H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;;/h1-10H;1H3;;;/q-2;;+2;;/rC10H15BN6Pt/c1-18-16-9-3-7-14(16)11(13-6-2-5-12-13)15-8-4-10-17(15)18/h2-11H,18H2,1H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,10,16,1,9,15,4,11,17,6,2,8,14,3,7,13;30;12;29;32/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,11-1,12-1,13.2;1.3;;;/rA:33nC3NNC3C3B4NNC3C3C3PtNN2C3C3C3HHHHHHHHHHHHCHHH/rB:s1;s2;s3;s1s4;s3;s6;s7;s8;s9;s7s10;s2s8;s6;s13;s14;s15;s13s16;s15;s17;s16;s6;s11;s4;s10;s5;s9;s1;;s12;s12s28;s30;s12;s30;/rC:-.22,3.18,.4241;-.1959,1.8541,.2824;.9251,1.3959,.8559;1.6218,2.4262,1.3646;.9237,3.5984,1.1126;1.3362,-.0965,.8026;.1908,-.9541,1.3856;-1.0714,-.8623,.9525;-1.8,-1.738,1.6423;-.9852,-2.4283,2.5491;.2768,-1.8905,2.348;-1.5853,.5783,-.5808;1.6101,-.4824,-.6527;.6328,-.3974,-1.5597;1.1651,-.7226,-2.7309;2.532,-1.027,-2.586;2.7717,-.8527,-1.2333;.5521,-.7226,-3.6318;3.6788,-.9682,-.6439;3.24,-1.3281,-3.3539;2.3331,-.2581,1.4759;1.2308,-2.106,2.8232;2.5697,2.2516,1.8679;-1.2752,-3.2016,3.255;1.2015,4.6114,1.3898;-2.8704,-1.8258,1.4659;-1.0556,3.7542,.0315;-2.2833,-1.1462,-2.226;-1.9367,1.6673,-1.6328;-3.0533,-.7443,-1.5471;-3.4367,-1.5736,-.9371;-3.1597,.338,-.5364;-3.8636,-.329,-2.1765;/R:/0/N:30,16,5,10,15,17,4,11,1,9,6,14,13,3,7,2,8,12/E:(3,4)(7,8)(9,10)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.2,18.5</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.224738"
                              y3="3.180991"
                              z3="0.423918"/>
                        <atom elementType="N"
                              id="a2"
                              x3="-0.197815"
                              y3="1.855311"
                              z3="0.280139"/>
                        <atom elementType="N"
                              id="a3"
                              x3="0.922956"
                              y3="1.39872"
                              z3="0.854881"/>
                        <atom elementType="C"
                              id="a4"
                              x3="1.616746"
                              y3="2.4295"
                              z3="1.366644"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.916764"
                              y3="3.600743"
                              z3="1.115273"/>
                        <atom elementType="B"
                              id="a6"
                              x3="1.337528"
                              y3="-0.092629"
                              z3="0.800499"/>
                        <atom elementType="N"
                              id="a7"
                              x3="0.193886"
                              y3="-0.952964"
                              z3="1.383111"/>
                        <atom elementType="N"
                              id="a8"
                              x3="-1.067438"
                              y3="-0.866035"
                              z3="0.945815"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.794819"
                              y3="-1.744023"
                              z3="1.634076"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-0.980464"
                              y3="-2.430513"
                              z3="2.54404"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.280277"
                              y3="-1.888121"
                              z3="2.346584"/>
                        <atom elementType="Pt"
                              id="a12"
                              x3="-1.588839"
                              y3="0.577553"
                              z3="-0.582965"/>
                        <atom elementType="N"
                              id="a13"
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                              y3="-0.478339"
                              z3="-0.654774"/>
                        <atom elementType="N"
                              id="a14"
                              x3="0.637444"
                              y3="-0.393173"
                              z3="-1.564754"/>
                        <atom elementType="C"
                              id="a15"
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                              y3="-0.729775"
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                              y3="-1.042145"
                              z3="-2.581498"/>
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                              x3="2.772963"
                              y3="-0.861365"
                              z3="-1.229243"/>
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                              x3="0.560439"
                              y3="-0.732256"
                              z3="-3.634547"/>
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                              x3="3.677641"
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                        <atom elementType="H"
                              id="a20"
                              x3="3.244451"
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                              x3="2.335273"
                              y3="-0.250904"
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                        <atom elementType="H"
                              id="a22"
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                        <atom elementType="H"
                              id="a23"
                              x3="2.564105"
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                              id="a24"
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                              id="a25"
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                              id="a26"
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                              id="a27"
                              x3="-1.060818"
                              y3="3.754191"
                              z3="0.030753"/>
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                              id="a28"
                              x3="-2.30105"
                              y3="-1.118045"
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                        <atom elementType="H"
                              id="a29"
                              x3="-1.942029"
                              y3="1.667641"
                              z3="-1.632814"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-3.055595"
                              y3="-0.731556"
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                              id="a31"
                              x3="-3.417925"
                              y3="-1.570537"
                              z3="-0.931675"/>
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                              id="a32"
                              x3="-3.153442"
                              y3="0.335387"
                              z3="-0.536206"/>
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                              id="a33"
                              x3="-3.886551"
                              y3="-0.315979"
                              z3="-2.14411"/>
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                        <bond atomRefs2="a1 a27" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a6 a21" order="S"/>
                        <bond atomRefs2="a6 a13" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a9 a26" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a24" order="S"/>
                        <bond atomRefs2="a11 a22" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a32" order="S"/>
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                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a17" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                     </bondArray>
                     <formula concise="C10H15BN6Pt">
                        <atomArray count="10 15 1 6 1" elementType="C H B N Pt"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">410.0362</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H10BN6.CH3.Pt.2H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;;/h1-10H;1H3;;;/q-2;;+2;;/rC10H15BN6Pt/c1-18-16-9-3-7-14(16)11(13-6-2-5-12-13)15-8-4-10-17(15)18/h2-11H,18H2,1H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              y3="1.396908"
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                              y3="2.429209"
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                              id="a5"
                              x3="0.913308"
                              y3="3.599858"
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                              x3="0.279789"
                              y3="-1.891527"
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                              x3="2.775877"
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                              id="a29"
                              x3="-1.948756"
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                              y3="-0.719422"
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                              y3="-1.552316"
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                              y3="0.325496"
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                              x3="-3.880564"
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                        <bond atomRefs2="a1 a27" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
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                        <bond atomRefs2="a6 a13" order="S"/>
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                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a9 a26" order="S"/>
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                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a24" order="S"/>
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                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                     </bondArray>
                     <formula concise="C10H15BN6Pt">
                        <atomArray count="10 15 1 6 1" elementType="C H B N Pt"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">410.0362</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H10BN6.CH4.Pt.H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;/h1-10H;1H4;;/q-2;;+2;/rC10H15BN6Pt/c1-4-12-13(5-1)11-14-6-2-8-16(14)18(10-19-18)17-9-3-7-15(11)17/h1-9,11,18H,10H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="-0.225911"
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                              z3="0.855637"/>
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                              z3="1.367336"/>
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                        <atomArray count="10 15 1 6 1" elementType="C H B N Pt"/>
                     </formula>
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                     </property>
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                              inline="InChI=1/C9H10BN6.CH4.Pt.H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;/h1-10H;1H4;;/q-2;;+2;/rC10H15BN6Pt/c1-4-12-13(5-1)11-14-6-2-8-16(14)18(10-19-18)17-9-3-7-15(11)17/h1-9,11,18H,10H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a2 a12" order="S"/>
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                        <bond atomRefs2="a8 a9" order="S"/>
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                        <bond atomRefs2="a30 a33" order="S"/>
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                     <formula concise="C10H15BN6Pt">
                        <atomArray count="10 15 1 6 1" elementType="C H B N Pt"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">410.0362</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H10BN6.CH4.Pt.H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;/h1-10H;1H4;;/q-2;;+2;/rC10H15BN6Pt/c1-4-12-13(5-1)11-14-6-2-8-16(14)18(10-19-18)17-9-3-7-15(11)17/h1-9,11,18H,10H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              inline="InChI=1/C9H10BN6.CH4.Pt.H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;/h1-10H;1H4;;/q-2;;+2;/rC10H15BN6Pt/c1-4-12-13(5-1)11-14-6-2-8-16(14)18(10-19-18)17-9-3-7-15(11)17/h1-9,11,18H,10H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              y3="1.414706"
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                              y3="2.448758"
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                              y3="1.690967"
                              z3="-1.60133"/>
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                              y3="0.296853"
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                              y3="-0.327503"
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                        <bond atomRefs2="a1 a5" order="S"/>
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                        <bond atomRefs2="a6 a21" order="S"/>
                        <bond atomRefs2="a6 a13" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a9 a26" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a24" order="S"/>
                        <bond atomRefs2="a11 a22" order="S"/>
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                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                     </bondArray>
                     <formula concise="C10H15BN6Pt">
                        <atomArray count="10 15 1 6 1" elementType="C H B N Pt"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">410.0362</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H10BN6.CH4.Pt.H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;/h1-10H;1H4;;/q-2;;+2;/rC10H15BN6Pt/c1-4-12-13(5-1)11-14-6-2-8-16(14)18(10-19-18)17-9-3-7-15(11)17/h1-9,11,18H,10H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              z3="0.855404"/>
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                              y3="2.4504"
                              z3="1.361795"/>
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                              y3="3.618535"
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                        <atomArray count="10 15 1 6 1" elementType="C H B N Pt"/>
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H10BN6.CH4.Pt.H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;/h1-10H;1H4;;/q-2;;+2;/rC10H15BN6Pt/c1-4-12-13(5-1)11-14-6-2-8-16(14)18(10-19-18)17-9-3-7-15(11)17/h1-9,11,18H,10H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="1.599876"
                              y3="2.454804"
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                        <atom elementType="C"
                              id="a5"
                              x3="0.891976"
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                              y3="-1.873174"
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                              x3="-2.004382"
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                              z3="-1.585061"/>
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                              y3="0.280516"
                              z3="-0.554193"/>
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                              y3="-0.358345"
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                        <bond atomRefs2="a1 a27" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
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                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a6 a21" order="S"/>
                        <bond atomRefs2="a6 a13" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a9 a26" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a24" order="S"/>
                        <bond atomRefs2="a11 a22" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
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                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                     </bondArray>
                     <formula concise="C10H15BN6Pt">
                        <atomArray count="10 15 1 6 1" elementType="C H B N Pt"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">410.0362</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H10BN6.CH4.Pt.H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;/h1-10H;1H4;;/q-2;;+2;/rC10H15BN6Pt/c1-4-12-13(5-1)11-14-6-2-8-16(14)18(10-19-18)17-9-3-7-15(11)17/h1-9,11,18H,10H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              z3="0.855962"/>
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                              x3="1.599316"
                              y3="2.458265"
                              z3="1.360784"/>
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                     <formula concise="C10H15BN6Pt">
                        <atomArray count="10 15 1 6 1" elementType="C H B N Pt"/>
                     </formula>
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                     </property>
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                              inline="InChI=1/C9H10BN6.CH4.Pt.H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;/h1-10H;1H4;;/q-2;;+2;/rC10H15BN6Pt/c1-4-12-13(5-1)11-14-6-2-8-16(14)18(10-19-18)17-9-3-7-15(11)17/h1-9,11,18H,10H3">
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               <module cmlx:templateRef="geometry">
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                        <atomArray count="10 15 1 6 1" elementType="C H B N Pt"/>
                     </formula>
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                     </property>
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                              inline="InChI=1/C9H10BN6.CH4.Pt.H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;/h1-10H;1H4;;/q-2;;+2;/rC10H15BN6Pt/c1-4-12-13(5-1)11-14-6-2-8-16(14)18(10-19-18)17-9-3-7-15(11)17/h1-9,11,18H,10H3">
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                     </formula>
                  </molecule>
               </module>
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                              inline="InChI=1/C9H10BN6.CH4.Pt.H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;/h1-10H;1H4;;/q-2;;+2;/rC10H15BN6Pt/c1-4-12-13(5-1)11-14-6-2-8-16(14)18(10-19-18)17-9-3-7-15(11)17/h1-9,11,18H,10H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              y3="1.426283"
                              z3="0.856114"/>
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                              x3="1.597894"
                              y3="2.460376"
                              z3="1.360706"/>
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                              id="a5"
                              x3="0.888313"
                              y3="3.628332"
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                              x3="0.300385"
                              y3="-1.868696"
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                              y3="-0.992844"
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                              y3="2.291171"
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                              y3="-3.211731"
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                              x3="-2.836449"
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                              x3="-1.103379"
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                              x3="-2.012098"
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                              z3="-1.576854"/>
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                              y3="-0.717534"
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                              y3="-1.658289"
                              z3="-0.993659"/>
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                              x3="-3.166954"
                              y3="0.270931"
                              z3="-0.562307"/>
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                              id="a33"
                              x3="-3.95909"
                              y3="-0.394879"
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                        <bond atomRefs2="a1 a27" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a12" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
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                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a6 a21" order="S"/>
                        <bond atomRefs2="a6 a13" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a9 a26" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a24" order="S"/>
                        <bond atomRefs2="a11 a22" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
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                        <bond atomRefs2="a13 a17" order="S"/>
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                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                     </bondArray>
                     <formula concise="C10H15BN6Pt">
                        <atomArray count="10 15 1 6 1" elementType="C H B N Pt"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">410.0362</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H10BN6.CH4.Pt.H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;/h1-10H;1H4;;/q-2;;+2;/rC10H15BN6Pt/c1-4-12-13(5-1)11-14-6-2-8-16(14)18(10-19-18)17-9-3-7-15(11)17/h1-9,11,18H,10H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="-0.257186"
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                        <atom elementType="N"
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                              x3="0.904907"
                              y3="1.424767"
                              z3="0.856221"/>
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                              x3="1.59753"
                              y3="2.459462"
                              z3="1.361927"/>
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                              x3="0.888395"
                              y3="3.627025"
                              z3="1.120014"/>
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                              y3="-0.059405"
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                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
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                        <bond atomRefs2="a9 a26" order="S"/>
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                     <formula concise="C10H15BN6Pt">
                        <atomArray count="10 15 1 6 1" elementType="C H B N Pt"/>
                     </formula>
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                        <scalar units="unit:dalton">410.0362</scalar>
                     </property>
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                              inline="InChI=1/C9H10BN6.CH4.Pt.H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;/h1-10H;1H4;;/q-2;;+2;/rC10H15BN6Pt/c1-4-12-13(5-1)11-14-6-2-8-16(14)18(10-19-18)17-9-3-7-15(11)17/h1-9,11,18H,10H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                     <formula concise="C10H15BN6Pt">
                        <atomArray count="10 15 1 6 1" elementType="C H B N Pt"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">410.0362</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H10BN6.CH4.Pt.H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;/h1-10H;1H4;;/q-2;;+2;/rC10H15BN6Pt/c1-4-12-13(5-1)11-14-6-2-8-16(14)18(10-19-18)17-9-3-7-15(11)17/h1-9,11,18H,10H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              inline="InChI=1/C9H10BN6.CH4.Pt.H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;/h1-10H;1H4;;/q-2;;+2;/rC10H15BN6Pt/c1-4-12-13(5-1)11-14-6-2-8-16(14)18(10-19-18)17-9-3-7-15(11)17/h1-9,11,18H,10H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a2 a12" order="S"/>
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                        <bond atomRefs2="a6 a21" order="S"/>
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                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a11" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a9 a26" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
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                        <bond atomRefs2="a30 a33" order="S"/>
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                     <formula concise="C10H15BN6Pt">
                        <atomArray count="10 15 1 6 1" elementType="C H B N Pt"/>
                     </formula>
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                        <scalar units="unit:dalton">410.0362</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H10BN6.CH4.Pt.H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;/h1-10H;1H4;;/q-2;;+2;/rC10H15BN6Pt/c1-4-12-13(5-1)11-14-6-2-8-16(14)18(10-19-18)17-9-3-7-15(11)17/h1-9,11,18H,10H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              inline="InChI=1/C9H10BN6.CH4.Pt.H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;/h1-10H;1H4;;/q-2;;+2;/rC10H15BN6Pt/c1-4-12-13(5-1)11-14-6-2-8-16(14)18(10-19-18)17-9-3-7-15(11)17/h1-9,11,18H,10H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <atomArray count="10 15 1 6 1" elementType="C H B N Pt"/>
                     </formula>
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                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H10BN6.CH4.Pt.H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;/h1-10H;1H4;;/q-2;;+2;/rC10H15BN6Pt/c1-4-12-13(5-1)11-14-6-2-8-16(14)18(10-19-18)17-9-3-7-15(11)17/h1-9,11,18H,10H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H10BN6.CH4.Pt.H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;/h1-10H;1H4;;/q-2;;+2;/rC10H15BN6Pt/c1-4-12-13(5-1)11-14-6-2-8-16(14)18(10-19-18)17-9-3-7-15(11)17/h1-9,11,18H,10H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,10,16,1,9,15,4,11,17,6,2,8,14,3,7,13;30;12;29/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,11-1,12-1,13.2;;;/rA:33nC3NNC3C3B4NNC3C3C3PtNN2C3C3C3HHHHHHHHHHHHC5HH2H/rB:s1;s2;s3;s1s4;s3;s6;s7;s8;s9;s7s10;s2s8;s6;s13;s14;s15;s13s16;s15;s17;s16;s6;s11;s4;s10;s5;s9;s1;;s12;s12s28;s30;s12s30;s30;/rC:-.2584,3.2029,.4424;-.2264,1.8776,.295;.9038,1.4252,.8559;1.5978,2.4593,1.3609;.8887,3.6274,1.1211;1.3402,-.0589,.7923;.2069,-.9361,1.3735;-1.0509,-.869,.9238;-1.7706,-1.7593,1.6056;-.9537,-2.4331,2.5226;.3,-1.87,2.3372;-1.6126,.6007,-.5654;1.6184,-.4438,-.662;.6799,-.2569,-1.5941;1.1905,-.6851,-2.7415;2.5009,-1.1666,-2.554;2.7314,-.9891,-1.2002;.6034,-.6276,-3.658;3.6016,-1.2077,-.5848;3.1812,-1.5775,-3.2957;2.339,-.2081,1.4659;1.2525,-2.0674,2.8232;2.5525,2.2901,1.853;-1.2367,-3.2124,3.2249;1.162,4.6411,1.4002;-2.8374,-1.8667,1.4177;-1.1019,3.7724,.0601;-2.308,-.883,-2.3746;-2.0108,1.711,-1.5783;-3.0048,-.7169,-1.539;-3.1516,-1.6554,-.9895;-3.1676,.2729,-.5619;-3.9593,-.3902,-1.976;/R:/0/N:16,5,10,15,17,4,11,1,9,30,6,14,13,3,7,2,8,12,32/E:(2,3)(6,7)(8,9)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.5,11.4,12.2,18.5,19.2</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.501186092936</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.503679605072</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.505778076975</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.507527168937</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.508951860321</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.510013390462</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.510963781968</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.511180383331</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.511640542888</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.512123624368</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.512132556560</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.512254739655</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.512314288341</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.512383623329</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.512405158719</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.512429718190</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.512439221618</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.512457712709</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.512459759747</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.512463809711</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.512461988538</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.512464830054</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.512459328395</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.512459803199</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.512460607049</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.512462888983</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.512464932830</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.512465006627</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="345">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="345">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="345"
                            units="nonsi:electronvolt">-393.5352 -393.4661 -393.3032 -393.0228 -392.7410 -391.7582 -279.6353 -279.5202 -279.4910 -279.3632 -279.0534 -278.9777 -278.6673 -278.6083 -278.4870 -277.9801 -185.2207 -108.1576 -60.4543 -60.1954 -59.5252 -29.7931 -29.4428 -28.7338 -23.2534 -22.8150 -22.2812 -22.0260 -21.7723 -21.2007 -19.2806 -17.6013 -17.4140 -17.0856 -16.4538 -16.2511 -16.0294 -15.7345 -15.4664 -14.7574 -13.3979 -13.2246 -12.9887 -12.6158 -12.4902 -12.3755 -12.1434 -12.0078 -11.9456 -11.8470 -11.6853 -11.5818 -11.3393 -11.2386 -11.0931 -10.8692 -10.3515 -9.5606 -8.9435 -8.8642 -8.5212 -8.2346 -7.8931 -7.7931 -7.5701 -7.0819 -7.0241 -6.9576 -6.8055 -6.3778 -0.3791 0.0627 0.2424 0.3826 1.0965 1.5254 1.6733 2.0294 2.1323 2.2705 2.5358 2.8109 3.0233 3.1278 3.1913 3.4269 3.5069 3.6504 3.8354 4.1241 4.1617 4.4895 4.6047 4.8204 4.9014 5.3141 5.5775 5.7050 6.2228 6.5170 6.6043 6.8058 7.0839 7.2340 7.6473 8.2079 8.7532 9.0365 9.1220 9.6522 9.9001 10.1080 10.3591 10.9960 11.0288 11.1454 11.2336 11.4130 11.6303 11.7963 11.9821 12.1587 12.4364 12.5999 12.7520 12.8241 13.1141 13.9585 14.1463 14.2248 14.4909 14.5109 14.6275 15.0983 15.1588 15.4817 15.6598 15.8505 16.0290 16.1595 16.3629 16.6458 16.8981 17.2245 17.5833 17.7139 17.8844 18.1868 18.5600 18.6522 18.8371 18.8931 18.9554 19.1241 19.1935 19.2880 19.5972 19.6732 19.8889 20.0151 20.3153 20.4722 20.5216 20.9185 21.2606 21.3723 21.5400 21.6667 22.3307 22.7482 23.0244 23.3492 24.2576 24.5118 24.8057 24.8353 25.7523 25.8114 26.3407 26.6282 26.7427 27.3758 27.8870 28.1163 28.2654 28.5175 28.8685 29.6388 29.7522 30.3497 30.9727 31.1160 31.4955 31.7654 32.0755 32.5527 32.8609 32.9971 33.4169 33.6559 33.9543 34.3903 34.6297 34.7849 34.9019 35.2827 35.5500 35.5823 36.0672 36.7930 37.0831 37.4135 38.1366 38.3970 38.7082 38.8769 39.9763 40.3583 40.5304 41.5096 41.6038 42.1636 42.7901 42.8457 43.1364 43.2057 43.7423 43.9017 44.1474 44.7410 44.8262 45.1478 45.5458 45.8267 45.9976 46.3698 46.5372 46.6789 47.0845 47.3436 47.5797 48.1578 48.9443 49.2819 49.3487 49.6686 49.6910 49.9947 50.1942 50.8149 51.3552 51.5864 51.7324 52.3497 52.4963 52.5912 52.6283 52.7183 52.8959 53.1884 53.4432 53.4819 53.7424 54.0592 54.3385 54.5042 54.7356 54.8754 55.5314 56.1119 56.4176 56.6973 57.0704 57.4348 57.8002 58.4883 59.7777 60.1427 60.4495 60.9148 61.1099 61.4506 62.4945 63.0587 63.5365 63.6373 63.8468 63.9657 64.0479 64.4191 64.4955 65.0854 65.6048 65.7563 65.9749 66.1482 66.4684 67.0052 67.0478 67.2992 68.0369 70.0162 70.6236 71.5339 71.7006 72.2618 72.8654 73.4571 73.9849 74.1207 74.3948 74.4315 74.4867 74.7447 75.0869 75.1906 75.5198 75.7181 75.8371 76.3858 77.1210 77.7171 78.3376 79.9112 80.9546 81.1573 81.2723 81.6379 81.8324 82.1413 83.0568 83.7653 84.5541 84.6362 91.1051 91.3906 92.6115 94.3266 95.2234 95.5064 95.5843 95.7847 96.2634 1390.7547 7693.3741</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                             dictRef="cc:displacement"
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                        z3="-0.584488"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.181272"
                        y3="-1.578008"
                        z3="-3.295452"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.339003"
                        y3="-0.207925"
                        z3="1.466018"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.252699"
                        y3="-2.067538"
                        z3="2.822761"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.55239"
                        y3="2.290495"
                        z3="1.853018"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.236347"
                        y3="-3.213117"
                        z3="3.223941"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.161706"
                        y3="4.641353"
                        z3="1.400115"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.837096"
                        y3="-1.86718"
                        z3="1.417028"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.10206"
                        y3="3.772425"
                        z3="0.059967"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.307535"
                        y3="-0.88558"
                        z3="-2.371933"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.010237"
                        y3="1.710821"
                        z3="-1.578929"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.005813"
                        y3="-0.71691"
                        z3="-1.538116"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.155547"
                        y3="-1.654268"
                        z3="-0.987438"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.167582"
                        y3="0.273455"
                        z3="-0.562143"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.958874"
                        y3="-0.389264"
                        z3="-1.97735"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
               </bondArray>
               <formula concise="C10H15BN6Pt">
                  <atomArray count="10 15 1 6 1" elementType="C H B N Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">410.0362</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C9H10BN6.CH4.Pt.H/c1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;;;/h1-10H;1H4;;/q-2;;+2;/rC10H15BN6Pt/c1-4-12-13(5-1)11-14-6-2-8-16(14)18(10-19-18)17-9-3-7-15(11)17/h1-9,11,18H,10H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,10,16,1,9,15,4,11,17,6,2,8,14,3,7,13;30;12;29/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,11-1,12-1,13.2;;;/rA:33nC3NNC3C3B4NNC3C3C3PtNN2C3C3C3HHHHHHHHHHHHC5HH2H/rB:s1;s2;s3;s1s4;s3;s6;s7;s8;s9;s7s10;s2s8;s6;s13;s14;s15;s13s16;s15;s17;s16;s6;s11;s4;s10;s5;s9;s1;;s12;s12s28;s30;s12s30;s30;/rC:-.2585,3.203,.4423;-.2264,1.8777,.295;.9038,1.4255,.8559;1.5978,2.4596,1.3608;.8886,3.6276,1.121;1.3403,-.0587,.7923;.207,-.936,1.3734;-1.0508,-.869,.9236;-1.7704,-1.7596,1.6051;-.9535,-2.4336,2.5219;.3002,-1.8701,2.3367;-1.6122,.6007,-.5658;1.6188,-.4435,-.6619;.6804,-.2563,-1.5941;1.1909,-.6847,-2.7414;2.5011,-1.1667,-2.5538;2.7315,-.9893,-1.2;.6039,-.627,-3.658;3.6016,-1.2083,-.5845;3.1813,-1.578,-3.2955;2.339,-.2079,1.466;1.2527,-2.0675,2.8228;2.5524,2.2905,1.853;-1.2363,-3.2131,3.2239;1.1617,4.6414,1.4001;-2.8371,-1.8672,1.417;-1.1021,3.7724,.06;-2.3075,-.8856,-2.3719;-2.0102,1.7108,-1.5789;-3.0058,-.7169,-1.5381;-3.1555,-1.6543,-.9874;-3.1676,.2735,-.5621;-3.9589,-.3893,-1.9773;/R:/0/N:16,5,10,15,17,4,11,1,9,30,6,14,13,3,7,2,8,12,32/E:(2,3)(6,7)(8,9)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.5,11.4,12.2,18.5,19.2</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-861.45846870</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1553.87405454</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2415.33252324</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-4303.72033604</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1888.38781279</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1636.61664766</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">775.15817895</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.11133249</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">70.000005730091</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">70.000005730091</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">140.000011460181</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-83.396748303717</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-4.902161359395</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-88.298909663112</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042717390</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">425.17</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-861.50118609</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.25536715</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01204181</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-861.23094459</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01487435</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.25536715</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.27024150</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-861.23094459</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-861.23000038</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.02072991</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01591038</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02092105</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.05756133</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-861.23000038</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.05756133</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-861.28756171</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.21362438</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042658912</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042625035</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042600343</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042584983</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042568597</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042556575</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042527704</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042520110</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042543815</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042524527</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042526833</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042536758</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042533729</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042559447</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042556229</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042576907</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042567276</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042580390</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042569477</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042568677</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042560562</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042580090</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042558146</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042571367</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042570042</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042565333</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042564891</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="345">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="345">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="345"
                            units="nonsi:electronvolt">-393.3598 -393.3383 -393.2802 -393.0159 -392.7111 -391.7885 -279.5471 -279.4880 -279.3992 -279.3653 -279.1748 -278.9948 -278.6676 -278.5107 -278.4882 -277.9869 -185.1487 -108.0788 -60.4274 -60.1396 -59.4157 -29.6563 -29.3600 -28.6924 -23.1366 -22.7480 -22.1985 -21.9713 -21.6996 -21.1745 -19.8714 -17.5231 -17.2924 -17.0336 -16.4057 -16.1725 -15.9505 -15.6469 -15.4045 -14.7561 -13.3736 -13.1552 -13.0845 -12.9669 -12.4454 -12.3725 -12.1338 -12.0417 -11.9585 -11.8892 -11.8032 -11.5041 -11.3219 -11.1531 -11.0556 -10.8699 -10.2917 -9.5041 -9.1817 -8.8084 -8.3912 -8.2643 -7.8890 -7.7033 -7.5273 -7.0570 -7.0158 -6.9193 -6.7560 -6.3250 -0.0933 0.0909 0.2737 0.8663 1.1351 1.5680 1.6830 1.8876 2.1992 2.2999 2.5963 2.8955 3.0633 3.1091 3.1714 3.3719 3.5453 3.5780 3.8392 4.1470 4.4403 4.5857 4.6644 4.8435 4.9211 5.2242 5.6191 5.7643 6.2689 6.4113 6.6404 6.8529 7.0419 7.1659 7.5819 8.2599 8.6843 8.8763 9.1928 9.4948 9.7800 10.2309 10.5011 10.9666 11.0202 11.1386 11.3114 11.4766 11.5683 11.8850 12.0164 12.0677 12.5101 12.6474 12.7355 12.8145 13.1085 14.0156 14.0871 14.4368 14.5318 14.6929 14.8176 15.0330 15.2794 15.4474 15.6296 15.8423 15.9568 16.3017 16.4134 16.8014 17.0654 17.2758 17.5328 17.5769 17.8094 18.0274 18.3012 18.5139 18.7101 18.8371 18.9725 19.1395 19.2406 19.3570 19.5148 19.7551 19.9610 20.1166 20.2783 20.3854 20.5669 20.9028 21.1167 21.2644 21.5385 21.6182 22.1532 22.3930 22.8984 23.3306 23.8988 24.6201 24.7944 25.4863 25.5673 26.0837 26.2008 26.8652 27.2867 27.4899 27.7035 27.9767 28.1030 28.5514 28.9234 29.3845 29.8825 30.5046 30.9343 31.0867 31.3424 31.8578 32.0710 32.7858 32.8936 33.1653 33.3191 33.7111 33.9114 34.3142 34.6972 34.7887 35.1313 35.1906 35.3807 35.8338 36.4547 36.6323 37.4585 37.7842 38.5761 38.6003 38.8286 39.1326 40.0117 40.6995 40.9368 41.2309 41.5578 42.3995 42.5293 42.8615 43.0370 43.1996 43.7768 43.8751 44.1147 44.6964 44.9475 45.3695 45.7233 45.9202 46.0367 46.3687 46.7665 46.8998 47.2295 47.6119 47.7706 48.6560 48.8299 49.2162 49.4996 49.6837 49.8311 50.1680 50.4142 50.7804 51.3000 51.6997 51.7982 52.4280 52.5019 52.5956 52.6133 52.7101 53.0022 53.2338 53.4446 53.5099 53.7970 53.9450 54.3789 54.5733 54.7871 54.8955 55.7729 56.2583 56.6281 56.6977 57.1064 57.3874 57.9196 59.4848 59.7357 60.0597 60.4953 60.9068 61.2767 61.6068 63.0231 63.4734 63.5435 63.7139 63.7673 64.0729 64.1373 64.5166 64.7897 65.2219 65.5625 65.6281 65.9930 66.3098 66.5765 66.9765 67.1194 68.4301 69.1022 70.1356 70.6156 71.6091 71.8890 72.2089 73.0686 73.2935 73.8492 74.0302 74.4102 74.4625 74.7002 74.8211 75.0082 75.2250 75.5609 75.7596 76.0124 76.4815 77.2235 77.6648 78.1843 79.9524 80.9714 81.2251 81.6863 81.8143 81.9892 82.3578 82.9670 83.7726 84.4828 84.7128 91.0728 91.2272 92.4725 94.4118 95.1535 95.2774 95.6684 95.7766 96.5217 1391.5124 7693.8559</array>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042563884</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-861.512465202298</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">160.18426 -160.27099 -0.08673 -51.59731 51.33192 -0.26539 58.71684 -58.19789 0.51896</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.58930</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.49788</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
