<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Sep-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">30</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">30</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">48</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">49</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">641</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2TZVPP</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H17BN3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2TZVPP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wB97xD/def2TZVPP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=nboread</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="2">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.45801"
                        y3="0.97921"
                        z3="0.68396"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.82273"
                        y3="0.98852"
                        z3="0.69223"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.56731"
                        y3="0.00008"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.82263"
                        y3="-0.98861"
                        z3="-0.6924"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.45791"
                        y3="-0.97959"
                        z3="-0.6835"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.72346"
                        y3="-0.00022"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a7"
                        x3="4.65665"
                        y3="0.00021"
                        z3="-0.00057"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.86383"
                        y3="1.71428"
                        z3="1.22626"/>
                  <atom elementType="H"
                        id="a9"
                        x3="3.32954"
                        y3="1.77477"
                        z3="1.25566"/>
                  <atom elementType="H"
                        id="a10"
                        x3="3.32936"
                        y3="-1.77483"
                        z3="-1.25594"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.86368"
                        y3="-1.71495"
                        z3="-1.22536"/>
                  <atom elementType="B"
                        id="a12"
                        x3="-0.75014"
                        y3="0.00001"
                        z3="0.00002"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-1.43877"
                        y3="1.25083"
                        z3="-0.09387"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-1.4391"
                        y3="-1.25056"
                        z3="0.09413"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.91176"
                        y3="2.39729"
                        z3="-0.79893"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.61093"
                        y3="2.72731"
                        z3="-1.58966"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.74848"
                        y3="3.26045"
                        z3="-0.1260"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.04582"
                        y3="2.15489"
                        z3="-1.27684"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.73769"
                        y3="1.48255"
                        z3="0.49246"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.71979"
                        y3="2.38715"
                        z3="1.12793"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.52836"
                        y3="1.63573"
                        z3="-0.26743"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.03159"
                        y3="0.6374"
                        z3="1.1277"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.91208"
                        y3="-2.39718"
                        z3="0.79893"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.61197"
                        y3="-2.72822"
                        z3="1.58857"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.74741"
                        y3="-3.25978"
                        z3="0.12559"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.04477"
                        y3="-2.15442"
                        z3="1.27811"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.73771"
                        y3="-1.48237"
                        z3="-0.49283"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.71934"
                        y3="-2.38657"
                        z3="-1.12888"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.52851"
                        y3="-1.63626"
                        z3="0.26677"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.03174"
                        y3="-0.63697"
                        z3="-1.12764"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
               </bondArray>
               <formula concise="C9H17BN3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.92739999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">2</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C9H17BN3/c1-11(2)10(12(3)4)13-8-6-5-7-9-13/h5-9H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,23,27,3,2,4,1,5,12,13,14,6/E:(1,2,3,4)(6,7)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3/rA:30nC3C3C3C3C3NHHHHHBNNCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s12;s13;s15;s15;s15;s13;s19;s19;s19;s14;s23;s23;s23;s14;s27;s27;s27;/rC:1.458,.9792,.684;2.8227,.9885,.6922;3.5673,.0001,-.0003;2.8226,-.9886,-.6924;1.4579,-.9796,-.6835;.7235,-.0002,.0003;4.6566,.0002,-.0006;.8638,1.7143,1.2263;3.3295,1.7748,1.2557;3.3294,-1.7748,-1.2559;.8637,-1.7149,-1.2254;-.7501,0,0;-1.4388,1.2508,-.0939;-1.4391,-1.2506,.0941;-.9118,2.3973,-.7989;-1.6109,2.7273,-1.5897;-.7485,3.2605,-.126;.0458,2.1549,-1.2768;-2.7377,1.4826,.4925;-2.7198,2.3872,1.1279;-3.5284,1.6357,-.2674;-3.0316,.6374,1.1277;-.9121,-2.3972,.7989;-1.612,-2.7282,1.5886;-.7474,-3.2598,.1256;.0448,-2.1544,1.2781;-2.7377,-1.4824,-.4928;-2.7193,-2.3866,-1.1289;-3.5285,-1.6363,.2668;-3.0317,-.637,-1.1276;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/NFS_R1/Userdata/grufor/SOFTWARE/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=80_nbo.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=80_nbo.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=12000MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=12</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p wB97xD/def2TZVPP pop=nboread</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=202,11=2,25=1,30=1,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1,40=2/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">12 12 12 12 12 14 1 1 1 1 1 11 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 0 0 2 1 1 1 1 1 3 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">723</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">641</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">952</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">723</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">808.0328463307</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0225371707</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.458006"
                                 y3="0.979205"
                                 z3="0.683959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.822731"
                                 y3="0.988524"
                                 z3="0.692226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.567308"
                                 y3="0.000076"
                                 z3="-0.000296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.822629"
                                 y3="-0.988607"
                                 z3="-0.692397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.457909"
                                 y3="-0.979587"
                                 z3="-0.683501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.723462"
                                 y3="-0.000215"
                                 z3="0.000296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="4.656649"
                                 y3="0.000207"
                                 z3="-0.000567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.863833"
                                 y3="1.714276"
                                 z3="1.22626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="3.329541"
                                 y3="1.774768"
                                 z3="1.255663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.329355"
                                 y3="-1.774825"
                                 z3="-1.255941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.863681"
                                 y3="-1.714946"
                                 z3="-1.225358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a12"
                                 x3="-0.750143"
                                 y3="0.000008"
                                 z3="0.000023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-1.438771"
                                 y3="1.250827"
                                 z3="-0.093872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-1.439097"
                                 y3="-1.250555"
                                 z3="0.094131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.911761"
                                 y3="2.397288"
                                 z3="-0.79893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.610927"
                                 y3="2.727305"
                                 z3="-1.589659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.748475"
                                 y3="3.260449"
                                 z3="-0.125998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.04582"
                                 y3="2.154886"
                                 z3="-1.27684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.737692"
                                 y3="1.482552"
                                 z3="0.492458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.719792"
                                 y3="2.387149"
                                 z3="1.127928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.528355"
                                 y3="1.635734"
                                 z3="-0.26743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.031589"
                                 y3="0.637397"
                                 z3="1.127696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.912084"
                                 y3="-2.397181"
                                 z3="0.798925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.611967"
                                 y3="-2.728221"
                                 z3="1.588573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.747405"
                                 y3="-3.259783"
                                 z3="0.125594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.044768"
                                 y3="-2.154422"
                                 z3="1.278114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.737711"
                                 y3="-1.482374"
                                 z3="-0.492825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.719344"
                                 y3="-2.386566"
                                 z3="-1.12888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.528509"
                                 y3="-1.63626"
                                 z3="0.266772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.031737"
                                 y3="-0.636968"
                                 z3="-1.127642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                        </bondArray>
                        <formula concise="C9H17BN3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.92739999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C9H17BN3/c1-11(2)10(12(3)4)13-8-6-5-7-9-13/h5-9H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,23,27,3,2,4,1,5,12,13,14,6/E:(1,2,3,4)(6,7)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3/rA:30nC3C3C3C3C3NHHHHHBNNCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s12;s13;s15;s15;s15;s13;s19;s19;s19;s14;s23;s23;s23;s14;s27;s27;s27;/rC:1.458,.9792,.684;2.8227,.9885,.6922;3.5673,.0001,-.0003;2.8226,-.9886,-.6924;1.4579,-.9796,-.6835;.7235,-.0002,.0003;4.6566,.0002,-.0006;.8638,1.7143,1.2263;3.3295,1.7748,1.2557;3.3294,-1.7748,-1.2559;.8637,-1.7149,-1.2254;-.7501,0,0;-1.4388,1.2508,-.0939;-1.4391,-1.2506,.0941;-.9118,2.3973,-.7989;-1.6109,2.7273,-1.5897;-.7485,3.2604,-.126;.0458,2.1549,-1.2768;-2.7377,1.4826,.4925;-2.7198,2.3871,1.1279;-3.5284,1.6357,-.2674;-3.0316,.6374,1.1277;-.9121,-2.3972,.7989;-1.612,-2.7282,1.5886;-.7474,-3.2598,.1256;.0448,-2.1544,1.2781;-2.7377,-1.4824,-.4928;-2.7193,-2.3866,-1.1289;-3.5285,-1.6363,.2668;-3.0317,-.637,-1.1276;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 1.364782 0.000000 2.424057 1.418101 0.000000 2.762035 2.413758 1.418113 0.000000 2.388894 2.762033 2.424061 1.364779 0.000000 1.402217 2.421426 2.843846 2.421414 1.402198 0.000000 3.414430 2.195447 1.089341 2.195452 3.414430 3.933187 0.000000 1.089707 2.156198 3.428075 3.850156 3.355147 2.112385 4.339192 0.000000 2.112442 1.092015 2.187121 3.418792 3.853548 3.393841 2.547233 2.466625 0.000000 3.853549 3.418789 2.187130 1.092013 2.112440 3.393825 2.547236 4.941047 4.348306 0.000000 3.355170 3.850163 3.428072 2.156176 1.089710 2.112390 4.339178 4.215447 4.941056 2.466591 0.000000 2.510481 3.771172 4.317451 3.771141 2.510439 1.473605 5.406792 2.654673 4.622794 4.622746 2.654629 0.000000 3.011663 4.341331 5.160810 4.851064 3.703129 2.499845 6.223094 2.694349 4.983228 5.765414 3.921397 1.430934 0.000000 3.703098 4.851224 5.161113 4.341607 3.011773 2.499763 6.223463 3.921151 5.765557 4.983542 2.694345 1.430881 2.508437 0.000000 3.134600 4.260821 5.142616 5.041954 4.126978 3.010106 6.114783 2.778603 4.753686 5.966779 4.499389 2.532074 1.445413 3.792413 0.000000 4.200422 5.280879 6.064484 5.854016 4.896930 3.926410 7.017463 3.883306 5.780260 6.692304 5.098038 3.272031 2.108792 4.322967 1.105892 0.000000 3.275464 4.310991 5.410343 5.579253 4.812156 3.579732 6.313500 2.611281 4.554827 6.577192 5.344361 3.262876 2.125117 4.568870 1.106592 1.780553 0.000000 2.687234 3.598452 4.321302 4.234831 3.488691 2.595137 5.247024 2.669980 4.164239 5.121003 3.955647 2.628200 2.102557 3.959996 1.097323 1.780542 1.782586 0.000000 4.230120 5.585900 6.495658 6.199006 5.004805 3.797421 7.557559 3.682817 6.122025 7.104679 5.113196 2.527999 1.443840 3.052030 2.416288 2.674737 2.738684 3.366064 0.000000 4.430960 5.732848 6.818991 6.740011 5.662983 4.339016 7.834722 3.647574 6.081592 7.719912 5.933500 3.293953 2.103577 3.992719 2.642321 2.954753 2.494208 3.672256 1.105639 0.000000 5.118590 6.455704 7.286643 6.884966 5.645870 4.563546 8.351075 4.639892 7.026370 7.722516 5.606662 3.235057 2.131815 3.581395 2.776512 2.572226 3.222954 3.750087 1.107268 1.779163 0.000000 4.524400 5.880985 6.724878 6.342594 5.103985 3.972152 7.796665 4.042734 6.463278 7.208478 5.122842 2.623529 2.098951 2.677433 3.361960 3.710797 3.696588 4.189870 1.097356 1.777315 1.786009 0.000000 4.126806 5.042145 5.143010 4.261010 3.134330 3.009695 6.115345 4.498953 5.967005 4.753904 2.777860 2.531992 3.792420 1.445416 5.053719 5.696848 5.735070 5.093888 4.298732 5.125023 4.924062 3.716054 0.000000 4.897762 5.855269 6.065723 5.281545 4.200498 3.926687 7.018920 5.098690 6.693746 5.780734 3.882495 3.272532 4.323591 2.108729 5.697482 6.313788 6.288843 5.899456 4.494367 5.254187 5.114821 3.681728 1.105879 0.000000 4.810886 5.578087 5.409185 4.309581 3.273735 3.578258 6.312468 5.343109 6.576112 4.553429 2.609059 3.262210 4.568562 2.125188 5.734476 6.287526 6.525084 5.649307 5.156120 6.064885 5.643956 4.627064 1.106606 1.780543 0.000000 3.488536 4.235381 4.322555 3.599799 2.687962 2.595005 5.248514 3.954792 5.121403 4.165818 2.670418 2.628111 3.959666 2.102533 5.093832 5.898873 5.649920 5.009783 4.646172 5.318949 5.433341 4.157024 1.097324 1.780562 1.782600 0.000000 5.004821 6.199048 6.495653 5.585787 4.229938 3.797326 7.557574 5.113213 7.104768 6.121859 3.682488 2.528000 3.052343 1.443834 4.298787 4.493783 5.156161 4.646761 3.124351 4.195279 3.224673 2.684377 2.416279 2.674257 2.739150 3.366016 0.000000 5.662601 6.739603 6.818486 5.732213 4.430282 4.338505 7.834223 5.933190 7.719570 6.080882 3.646704 3.293617 3.992710 2.103642 5.124596 5.252864 6.064559 5.319099 4.195134 5.280297 4.192313 3.786025 2.642486 2.954245 2.494946 3.672578 1.105652 0.000000 5.646241 6.885401 7.286943 6.455727 5.118457 4.563651 8.351425 5.607083 7.723074 7.026247 4.639394 3.235405 3.582226 2.131717 4.924693 5.115091 5.644521 5.434276 3.225417 4.193260 3.315315 2.481458 2.776305 2.571511 3.223398 3.749615 1.107262 1.779200 0.000000 5.104087 6.342629 6.724889 5.881045 4.524552 3.972306 7.796638 5.122955 7.208500 6.463333 4.043002 2.623554 2.677684 2.098981 3.716054 3.681100 4.626709 4.157892 2.683943 3.785524 2.480276 2.590474 3.361984 3.710379 3.697017 4.189894 1.097340 1.777269 1.785989 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H17BN3(2)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.458006"
                                 y3="0.979205"
                                 z3="-0.683959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.822731"
                                 y3="0.988524"
                                 z3="-0.692226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.567308"
                                 y3="0.000076"
                                 z3="0.000296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.822629"
                                 y3="-0.988607"
                                 z3="0.692397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.457909"
                                 y3="-0.979587"
                                 z3="0.683501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.723462"
                                 y3="-0.000215"
                                 z3="-0.000296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-4.656649"
                                 y3="0.000207"
                                 z3="0.000567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.863833"
                                 y3="1.714276"
                                 z3="-1.22626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-3.329541"
                                 y3="1.774768"
                                 z3="-1.255663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.329355"
                                 y3="-1.774825"
                                 z3="1.255941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.863681"
                                 y3="-1.714946"
                                 z3="1.225358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a12"
                                 x3="0.750143"
                                 y3="0.000008"
                                 z3="-0.000023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="1.438771"
                                 y3="1.250827"
                                 z3="0.093872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="1.439097"
                                 y3="-1.250555"
                                 z3="-0.094131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.911761"
                                 y3="2.397288"
                                 z3="0.79893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.610927"
                                 y3="2.727305"
                                 z3="1.589659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.748475"
                                 y3="3.260449"
                                 z3="0.125998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.04582"
                                 y3="2.154886"
                                 z3="1.27684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.737692"
                                 y3="1.482552"
                                 z3="-0.492458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.719792"
                                 y3="2.387149"
                                 z3="-1.127928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.528355"
                                 y3="1.635734"
                                 z3="0.26743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.031589"
                                 y3="0.637397"
                                 z3="-1.127696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.912084"
                                 y3="-2.397181"
                                 z3="-0.798925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.611967"
                                 y3="-2.728221"
                                 z3="-1.588573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.747405"
                                 y3="-3.259783"
                                 z3="-0.125594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.044768"
                                 y3="-2.154422"
                                 z3="-1.278114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.737711"
                                 y3="-1.482374"
                                 z3="0.492825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.719344"
                                 y3="-2.386566"
                                 z3="1.12888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.528509"
                                 y3="-1.63626"
                                 z3="-0.266772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.031737"
                                 y3="-0.636968"
                                 z3="1.127642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                        </bondArray>
                        <formula concise="C9H17BN3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.92739999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C9H17BN3/c1-11(2)10(12(3)4)13-8-6-5-7-9-13/h5-9H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,23,27,3,2,4,1,5,12,13,14,6/E:(1,2,3,4)(6,7)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3/rA:30nC3C3C3C3C3NHHHHHBNNCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;s12;s12;s13;s15;s15;s15;s13;s19;s19;s19;s14;s23;s23;s23;s14;s27;s27;s27;/rC:-1.458,.9792,-.684;-2.8227,.9885,-.6922;-3.5673,.0001,.0003;-2.8226,-.9886,.6924;-1.4579,-.9796,.6835;-.7235,-.0002,-.0003;-4.6566,.0002,.0006;-.8638,1.7143,-1.2263;-3.3295,1.7748,-1.2557;-3.3294,-1.7748,1.2559;-.8637,-1.7149,1.2254;.7501,0,0;1.4388,1.2508,.0939;1.4391,-1.2506,-.0941;.9118,2.3973,.7989;1.6109,2.7273,1.5897;.7485,3.2604,.126;-.0458,2.1549,1.2768;2.7377,1.4826,-.4925;2.7198,2.3871,-1.1279;3.5284,1.6357,.2674;3.0316,.6374,-1.1277;.9121,-2.3972,-.7989;1.612,-2.7282,-1.5886;.7474,-3.2598,-.1256;-.0448,-2.1544,-1.2781;2.7377,-1.4824,.4928;2.7193,-2.3866,1.1289;3.5285,-1.6363,-.2668;3.0317,-.637,1.1276;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2012640 0.6013477 0.4460124</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 719 719 719 719 719 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-542.190347257242</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.274980390156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084633132913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.318637755024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043657364868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.368472041476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049834286452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.370958219365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002486177889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.371227992700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000269773336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.371335876153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107883453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.371404965721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069089568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.371457944456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052978735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.371466873065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008928609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.371467362162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000489097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.371467816435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000454273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.371468100095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000283660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.371468160560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.371468172113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.371468173214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.371468173568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.371468173639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-542.371468174</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7786</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.392047700385e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.875517415170e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.859308677980e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1572864000 LenX=  1571802856 LenY=  1571279404</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7786</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="30">C C C C C N H H H H H B N N C H H H C H H H C H H H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="30">13 13 13 13 13 14 1 1 1 1 1 11 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="30">0.01271 -0.02733 0.03344 -0.02732 0.01271 0.01488 -0.00784 -0.00468 0.00144 0.00144 -0.00468 -0.00372 0.00735 0.00736 -0.00050 -0.00002 -0.00004 0.00009 0.00112 0.00039 0.00003 -0.00003 -0.00050 -0.00002 -0.00004 0.00009 0.00112 0.00039 0.00003 -0.00003</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="30">14.28626 -30.72017 37.59524 -30.71809 14.28511 4.80881 -35.05472 -20.91225 6.45856 6.45570 -20.91029 -5.33665 2.37430 2.37724 -0.56570 -0.10923 -0.17057 0.39412 1.26156 1.74185 0.15632 -0.15168 -0.56672 -0.10911 -0.17022 0.39410 1.26143 1.74104 0.15417 -0.15149</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="30">5.09769 -10.96172 13.41492 -10.96098 5.09728 1.71590 -12.50840 -7.46201 2.30458 2.30355 -7.46131 -1.90425 0.84721 0.84826 -0.20185 -0.03898 -0.06086 0.14063 0.45016 0.62154 0.05578 -0.05412 -0.20222 -0.03893 -0.06074 0.14063 0.45011 0.62125 0.05501 -0.05405</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="30">4.76539 -10.24715 12.54042 -10.24645 4.76500 1.60405 -11.69300 -6.97558 2.15435 2.15339 -6.97492 -1.78011 0.79198 0.79296 -0.18870 -0.03644 -0.05690 0.13147 0.42081 0.58102 0.05214 -0.05060 -0.18904 -0.03640 -0.05678 0.13146 0.42077 0.58075 0.05143 -0.05053</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="30">-0.173708 0.068140 -0.287261 0.068124 -0.173674 -0.277789 0.038029 -0.009383 0.006150 0.006150 -0.009379 0.004019 -0.009386 -0.009366 0.001009 0.000372 0.000381 -0.001399 0.003920 0.001251 0.001879 0.002211 0.001007 0.000372 0.000382 -0.001399 0.003918 0.001251 0.001879 0.002211</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="30">0.013499 -0.004129 -0.012513 -0.004102 0.013389 0.007102 -0.026677 0.007179 -0.001798 -0.001796 0.007190 -0.019831 -0.000719 -0.000729 0.001859 0.000406 0.001933 0.002451 -0.002185 -0.000239 -0.000781 -0.001104 0.001861 0.000407 0.001934 0.002449 -0.002184 -0.000239 -0.000780 -0.001104</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="30">0.160208 -0.064011 0.299774 -0.064022 0.160286 0.270686 -0.011352 0.002204 -0.004352 -0.004354 0.002190 0.015812 0.010105 0.010094 -0.002868 -0.000778 -0.002313 -0.001052 -0.001735 -0.001012 -0.001098 -0.001107 -0.002869 -0.000779 -0.002316 -0.001050 -0.001734 -0.001011 -0.001098 -0.001107</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="30">-0.001551 0.007945 0.000142 -0.007988 0.001701 -0.000023 -0.000003 0.017363 0.002091 -0.002093 -0.017359 -0.000003 -0.001145 0.001145 0.002959 0.001709 0.002655 0.003055 0.001952 0.001249 0.000924 0.000483 -0.002961 -0.001709 -0.002658 -0.003056 -0.001952 -0.001249 -0.000925 -0.000482</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="30">-0.004638 -0.003437 0.000204 0.003372 0.004841 -0.000033 -0.000010 -0.012066 -0.001463 0.001456 0.012068 -0.000033 0.004709 -0.004706 0.001756 0.001130 0.000379 0.003323 -0.002053 -0.000722 0.000279 -0.001184 -0.001757 -0.001129 -0.000379 -0.003322 0.002054 0.000723 -0.000278 0.001184</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="30">0.242646 -0.085385 0.419484 -0.085353 0.242572 0.392700 0.020814 -0.005967 -0.003346 -0.003345 -0.005961 0.004114 -0.020294 -0.020264 0.001242 0.001230 0.000314 0.004224 -0.000436 -0.000559 0.000034 -0.000110 0.001239 0.001228 0.000314 0.004224 -0.000437 -0.000560 0.000034 -0.000110</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.anisospin">
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9796 -0.1558 0.1267 0.2006 0.7877 -0.5825 -0.009 0.596 0.8029</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1741 -0.1663 0.3404</vector3>
                     <vector3 dictRef="g:coupling.mhz">-23.357 -22.319 45.677</vector3>
                     <vector3 dictRef="g:coupling.g">-8.334 -7.964 16.299</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.791 -7.445 15.236</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0093 0.5787 0.8155 -0.4638 0.72 -0.5163 0.8859 0.383 -0.2617</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1246 0.052 0.0726</vector3>
                     <vector3 dictRef="g:coupling.mhz">-16.716 6.975 9.741</vector3>
                     <vector3 dictRef="g:coupling.g">-5.965 2.489 3.476</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.576 2.327 3.249</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0 0.8212 -0.5706 1.0 -1.0E-4 -2.0E-4 3.0E-4 0.5706 0.8212</matrix>
                     <vector3 dictRef="g:coupling.au">-0.304 -0.2873 0.5912</vector3>
                     <vector3 dictRef="g:coupling.mhz">-40.79 -38.548 79.338</vector3>
                     <vector3 dictRef="g:coupling.g">-14.555 -13.755 28.31</vector3>
                     <vector3 dictRef="g:coupling.ten">-13.606 -12.858 26.464</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0097 0.5786 0.8155 0.4637 0.72 -0.5163 0.8859 -0.3832 0.2613</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1245 0.052 0.0726</vector3>
                     <vector3 dictRef="g:coupling.mhz">-16.712 6.973 9.739</vector3>
                     <vector3 dictRef="g:coupling.g">-5.963 2.488 3.475</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.574 2.326 3.248</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9796 0.1555 -0.127 -0.2005 0.7879 -0.5822 0.0095 0.5959 0.803</matrix>
                     <vector3 dictRef="g:coupling.au">-0.174 -0.1663 0.3403</vector3>
                     <vector3 dictRef="g:coupling.mhz">-23.353 -22.316 45.669</vector3>
                     <vector3 dictRef="g:coupling.g">-8.333 -7.963 16.296</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.79 -7.444 15.234</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 -2.0E-4 2.0E-4 3.0E-4 0.8118 -0.5839 -0.0 0.5839 0.8118</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2778 -0.2753 0.5531</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.714 -10.619 21.333</vector3>
                     <vector3 dictRef="g:coupling.g">-3.823 -3.789 7.612</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.574 -3.542 7.116</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0 0.8202 -0.5721 3.0E-4 0.5721 0.8202 1.0 -1.0E-4 -3.0E-4</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0412 0.0032 0.038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-21.979 1.689 20.291</vector3>
                     <vector3 dictRef="g:coupling.g">-7.843 0.603 7.24</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.331 0.563 6.768</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8476 -0.4321 0.3081 -0.0097 0.5678 0.8231 0.5306 0.7006 -0.477</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0226 -0.0018 0.0244</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.07 -0.944 13.014</vector3>
                     <vector3 dictRef="g:coupling.g">-4.307 -0.337 4.644</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.026 -0.315 4.341</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0016 0.5667 0.8239 -0.3593 0.7692 -0.5284 0.9332 0.2952 -0.2049</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0067 -5.0E-4 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.552 -0.254 3.806</vector3>
                     <vector3 dictRef="g:coupling.g">-1.267 -0.091 1.358</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.185 -0.085 1.269</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0011 0.5666 0.824 0.3592 0.7692 -0.5285 0.9333 -0.2954 0.2043</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0067 -5.0E-4 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.551 -0.253 3.805</vector3>
                     <vector3 dictRef="g:coupling.g">-1.267 -0.09 1.358</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.185 -0.085 1.269</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8475 0.4319 -0.3085 0.0103 0.5677 0.8232 -0.5307 0.7008 -0.4767</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0226 -0.0018 0.0244</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.068 -0.944 13.012</vector3>
                     <vector3 dictRef="g:coupling.g">-4.306 -0.337 4.643</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.025 -0.315 4.34</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0 0.9936 -0.1132 1.0 3.0E-4 0.0027 -0.0027 0.1132 0.9936</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0203 0.004 0.0163</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.476 0.688 2.788</vector3>
                     <vector3 dictRef="g:coupling.g">-1.24 0.246 0.995</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.159 0.23 0.93</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2692 0.7463 0.6087 0.9551 0.2881 0.0692 0.1237 -0.6 0.7904</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0169 -0.0094 0.0262</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.65 -0.362 1.012</vector3>
                     <vector3 dictRef="g:coupling.g">-0.232 -0.129 0.361</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.217 -0.121 0.338</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2689 0.7465 0.6086 0.9552 -0.288 -0.0689 -0.1239 -0.5999 0.7905</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0168 -0.0094 0.0262</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.649 -0.361 1.011</vector3>
                     <vector3 dictRef="g:coupling.g">-0.232 -0.129 0.361</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.217 -0.121 0.337</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3439 -0.0275 0.9386 -0.6798 0.6969 -0.2286 0.6478 0.7167 0.2583</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0014 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.476 -0.192 0.669</vector3>
                     <vector3 dictRef="g:coupling.g">-0.17 -0.069 0.239</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.159 -0.064 0.223</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1183 -0.4514 0.8845 0.7633 -0.611 -0.2097 0.6351 0.6504 0.4168</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0013 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.83 -0.697 1.527</vector3>
                     <vector3 dictRef="g:coupling.g">-0.296 -0.249 0.545</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.277 -0.233 0.509</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1644 0.0294 0.986 0.7835 -0.6034 0.1486 0.5993 0.7969 0.0761</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0016 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.263 -0.85 2.112</vector3>
                     <vector3 dictRef="g:coupling.g">-0.451 -0.303 0.754</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.421 -0.283 0.705</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5922 -0.207 0.7788 0.6704 -0.6628 0.3336 0.4471 0.7196 0.5313</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0028 0.0075</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.508 -1.476 3.984</vector3>
                     <vector3 dictRef="g:coupling.g">-0.895 -0.527 1.422</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.837 -0.492 1.329</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3519 0.8814 -0.3151 0.1743 0.3924 0.9031 0.9197 0.2628 -0.2918</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0023 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.377 -0.311 0.688</vector3>
                     <vector3 dictRef="g:coupling.g">-0.134 -0.111 0.246</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.126 -0.104 0.23</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0574 0.4091 0.9107 -0.5524 0.7729 -0.3123 0.8316 0.4851 -0.2703</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -9.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.698 -0.483 1.181</vector3>
                     <vector3 dictRef="g:coupling.g">-0.249 -0.172 0.422</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.233 -0.161 0.394</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2241 0.4787 0.8489 -0.2118 0.8263 -0.5218 0.9513 0.2967 0.0838</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.615 -0.555 1.17</vector3>
                     <vector3 dictRef="g:coupling.g">-0.219 -0.198 0.417</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.205 -0.185 0.39</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3173 -0.13 0.9394 -0.0831 0.9829 0.1641 0.9447 0.1301 -0.3011</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0012 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.796 -0.621 1.417</vector3>
                     <vector3 dictRef="g:coupling.g">-0.284 -0.221 0.505</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.265 -0.207 0.473</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3449 -0.026 0.9383 0.6792 0.6968 -0.2303 -0.6478 0.7168 0.258</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0014 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.476 -0.193 0.669</vector3>
                     <vector3 dictRef="g:coupling.g">-0.17 -0.069 0.239</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.159 -0.064 0.223</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1194 -0.4499 0.8851 0.763 0.612 0.2081 -0.6353 0.6504 0.4164</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0013 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.83 -0.697 1.527</vector3>
                     <vector3 dictRef="g:coupling.g">-0.296 -0.249 0.545</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.277 -0.232 0.509</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1644 0.0296 0.986 0.7834 0.6035 -0.1487 -0.5994 0.7968 0.076</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0016 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.264 -0.85 2.115</vector3>
                     <vector3 dictRef="g:coupling.g">-0.451 -0.303 0.755</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.422 -0.284 0.705</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5923 -0.2069 0.7787 0.6703 0.6628 -0.3337 -0.4471 0.7196 0.5313</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0028 0.0075</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.508 -1.476 3.984</vector3>
                     <vector3 dictRef="g:coupling.g">-0.895 -0.527 1.422</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.836 -0.492 1.329</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3521 0.8814 -0.3151 -0.1745 0.3925 0.9031 0.9196 -0.263 0.2919</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0023 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.377 -0.311 0.688</vector3>
                     <vector3 dictRef="g:coupling.g">-0.134 -0.111 0.246</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.126 -0.104 0.23</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0573 0.4098 0.9104 0.5524 0.7726 -0.313 0.8316 -0.4849 0.2706</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -9.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.698 -0.483 1.181</vector3>
                     <vector3 dictRef="g:coupling.g">-0.249 -0.172 0.422</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.233 -0.161 0.394</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2241 0.4791 0.8486 0.2119 0.826 -0.5223 0.9513 -0.2969 -0.0836</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.615 -0.554 1.169</vector3>
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                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
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            <propertyList>
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               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.state">
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