<?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:hostname">
                  <scalar dataType="xsd:string">GINC-NODO02</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">BPR</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">coments</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jul-2025</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">46</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">46</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">91</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">449</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H23BIN2)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H23BIN2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wB97xD/Def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=(XQC)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfprint</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfinput</scalar>
               </parameter>
            </parameterList>
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                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="2">
               <atomArray>
                  <atom elementType="C"
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                        x3="0.67713"
                        y3="-2.4201"
                        z3="-1.22514"/>
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                        y3="-1.39203"
                        z3="-0.3901"/>
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                        x3="-1.07491"
                        y3="-1.39208"
                        z3="-0.3901"/>
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                        z3="0.12688"/>
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                        z3="0.54198"/>
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                        y3="0.09907"
                        z3="-0.45406"/>
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                        x3="4.54872"
                        y3="-1.87162"
                        z3="0.8127"/>
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                        x3="2.73004"
                        y3="-3.04727"
                        z3="0.83184"/>
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                        z3="-0.93176"/>
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                        x3="-4.36281"
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                        z3="-0.16791"/>
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                        z3="0.46005"/>
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                        x3="-4.8113"
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                        z3="-0.43897"/>
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                        x3="-5.14217"
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                        x3="-6.18133"
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                        x3="0.00001"
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                        z3="1.17979"/>
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                        x3="-1.02562"
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                        z3="1.82801"/>
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                        id="a32"
                        x3="1.02565"
                        y3="0.45028"
                        z3="1.82797"/>
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                        id="a33"
                        x3="0.28923"
                        y3="5.27369"
                        z3="-2.08768"/>
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                        x3="1.47966"
                        y3="4.85506"
                        z3="-2.97042"/>
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                        x3="1.22985"
                        y3="3.96349"
                        z3="-3.50671"/>
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                        x3="1.70179"
                        y3="5.63843"
                        z3="-3.6646"/>
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                        id="a37"
                        x3="2.33445"
                        y3="4.67238"
                        z3="-2.35328"/>
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                        id="a38"
                        x3="0.64877"
                        y3="6.55688"
                        z3="-1.31582"/>
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                        id="a39"
                        x3="-0.17906"
                        y3="6.84883"
                        z3="-0.70396"/>
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                        id="a40"
                        x3="1.50238"
                        y3="6.37365"
                        z3="-0.69722"/>
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                        id="a41"
                        x3="0.87278"
                        y3="7.33972"
                        z3="-2.0100"/>
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                        id="a42"
                        x3="-0.94103"
                        y3="5.53661"
                        z3="-2.9759"/>
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                        id="a43"
                        x3="-1.19071"
                        y3="4.64511"
                        z3="-3.51236"/>
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                        id="a44"
                        x3="-1.7682"
                        y3="5.82727"
                        z3="-2.36255"/>
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                        id="a45"
                        x3="-0.71897"
                        y3="6.32013"
                        z3="-3.66994"/>
                  <atom elementType="I"
                        id="a46"
                        x3="-0.14673"
                        y3="3.73623"
                        z3="-0.72527"/>
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               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
               </bondArray>
               <formula concise="C19H23BIN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">393.9321699999999</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/C15H14BN2.C4H9I/c16-15-17(13-7-3-1-4-8-13)11-12-18(15)14-9-5-2-6-10-14;1-4(2,3)5/h1-12H,16H2;1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,26,11,13,22,24,9,10,20,21,1,2,8,19,7,30,5,6;34,38,42,33,46/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3;/rA:46nC3C3HHNNC3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHBHHCCHHHCHHHCHHHI/rB:s1;s1;s2;s1;s2;s5s6;s5;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s6;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s7;s30;s30;;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;s33;/rC:.6771,-2.4201,-1.2251;-.677,-2.4202,-1.2251;1.3955,-3.0398,-1.7525;-1.3953,-3.0399,-1.7525;1.075,-1.392,-.3901;-1.0749,-1.3921,-.3901;.0001,-.7511,.1269;2.4504,-1.1184,-.0912;3.203,-2.1066,.542;3.0193,.0991,-.4541;4.5487,-1.8716,.8127;2.73,-3.0473,.8318;4.3628,.3283,-.1678;2.4058,.8649,-.9318;5.1284,-.6534,.4601;5.1424,-2.6399,1.3118;4.8113,1.2858,-.4389;6.1814,-.4668,.6803;-2.4502,-1.1185,-.0912;-3.0192,.0989,-.4541;-3.2028,-2.1067,.5421;-4.3628,.3281,-.1679;-2.4058,.8647,-.9319;-4.5486,-1.8718,.8128;-2.7298,-3.0473,.832;-5.1283,-.6536,.4601;-4.8113,1.2855,-.439;-5.1422,-2.64,1.3119;-6.1813,-.4671,.6803;0,.4568,1.1798;-1.0256,.4502,1.828;1.0256,.4503,1.828;.2892,5.2737,-2.0877;1.4797,4.8551,-2.9704;1.2299,3.9635,-3.5067;1.7018,5.6384,-3.6646;2.3344,4.6724,-2.3533;.6488,6.5569,-1.3158;-.1791,6.8488,-.704;1.5024,6.3736,-.6972;.8728,7.3397,-2.01;-.941,5.5366,-2.9759;-1.1907,4.6451,-3.5124;-1.7682,5.8273,-2.3626;-.719,6.3201,-3.6699;-.1467,3.7362,-.7253;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/usr/local/CompChem/Gaussian/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=2Ph_Bh2_tBuI_add1.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=2Ph_Bh2_tBuI_add1.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/Def2SVP opt freq SCF=(XQC) gfprint gfinput</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,24=110,25=1,30=1,71=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=2,8=3,13=1,38=5/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">12 12 1 1 14 14 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 1 1 2 2 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 1 2 2 5 5 6 6 7 8 8 9 9 10 10 11 11 13 13 15 19 19 20 20 21 21 22 22 23 24 24 26 30 30 30 33 33 33 33 34 34 34 38 38 38 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 3 5 4 6 7 8 7 19 30 9 10 11 12 13 14 15 16 15 17 18 20 21 22 23 24 25 26 27 46 26 28 29 31 32 46 34 38 42 46 35 36 37 39 40 41 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.3541 1.0855 1.383 1.0855 1.383 1.3541 1.4338 1.3541 1.4338 1.6024 1.3943 1.3919 1.3927 1.092 1.3927 1.0913 1.3944 1.0917 1.3943 1.0915 1.0919 1.3919 1.3943 1.3927 1.0913 1.3927 1.092 1.3943 1.0915 3.6594 1.3944 1.0917 1.0919 1.2133 1.2133 3.7954 1.54 1.54 1.54 2.1 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">2 2 3 1 1 4 1 1 7 2 2 7 5 5 6 5 5 9 8 8 11 8 8 13 9 9 15 10 10 15 11 11 13 6 6 20 19 19 22 19 19 24 20 20 26 20 21 21 26 22 22 24 7 7 7 31 31 32 34 34 34 38 38 42 33 33 33 35 35 36 33 33 33 39 39 40 33 33 33 43 43 44 23 23 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 24 24 24 26 26 26 30 30 30 30 30 30 33 33 33 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 46 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">3 5 5 4 6 6 7 8 8 7 19 19 6 30 30 9 10 10 11 12 12 13 14 14 15 16 16 15 17 17 13 18 18 20 21 21 22 23 23 24 25 25 26 27 27 46 26 28 28 24 29 29 31 32 46 32 46 46 38 42 46 42 46 46 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 30 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">131.4377 106.7226 121.827 131.4378 106.7225 121.827 110.7306 122.9401 126.2671 110.7307 122.9404 126.2666 105.0932 127.4218 127.4209 118.5015 120.3069 121.1783 119.3581 119.8207 120.8156 118.9914 119.8745 121.1153 119.9977 119.7087 120.2897 120.421 119.322 120.2569 120.0497 119.9464 120.0033 120.3066 118.5017 121.1784 118.9913 119.8743 121.1155 119.3581 119.8206 120.8157 120.4209 119.3222 120.2568 150.7992 119.9977 119.7086 120.2897 120.0498 120.0033 119.9464 110.2997 110.3001 108.7545 115.412 103.8998 107.7875 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 51.2591 131.7605 161.8413</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="125">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">3 3 5 5 2 2 3 3 1 1 4 4 1 1 8 8 1 1 7 7 2 2 19 19 2 2 7 7 5 5 5 6 6 6 5 5 10 10 5 5 9 9 8 8 12 12 8 8 14 14 9 9 16 16 10 10 17 17 6 6 21 21 6 6 20 20 19 19 23 23 19 22 19 19 25 25 20 20 27 27 20 20 21 21 28 28 7 7 31 31 32 32 38 38 38 42 42 42 46 46 46 34 34 34 42 42 42 46 46 46 34 34 34 38 38 38 46 46 46 34 34 38 38 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 24 24 24 24 30 30 30 30 30 30 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 19 19 19 19 30 30 30 30 30 30 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 24 24 24 24 26 26 26 26 46 46 26 26 26 26 46 46 46 46 46 46 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 46 46 46 46 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">4 6 4 6 7 8 7 8 7 19 7 19 6 30 6 30 9 10 9 10 5 30 5 30 20 21 20 21 31 32 46 31 32 46 11 12 11 12 13 14 13 14 15 16 15 16 15 17 15 17 13 18 13 18 11 18 11 18 22 23 22 23 24 25 24 25 26 27 26 27 46 46 26 28 26 28 24 29 24 29 30 33 22 29 22 29 23 33 23 33 23 33 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 43 44 45 43 44 45 43 44 45 23 30 23 30 23 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">-0.0002 -178.6893 178.6903 0.0011 -0.1289 177.164 178.7156 -3.9914 0.127 -177.1657 -178.7164 3.9909 0.2019 177.4441 -176.9802 0.262 -61.0599 117.6259 115.7995 -65.5147 -0.2012 -177.4434 176.9808 -0.2615 -117.6232 61.0626 65.5176 -115.7966 -152.6507 -23.9923 94.0151 23.996 152.6545 -89.3382 178.5157 -2.3377 -0.1581 178.9885 -179.0627 2.5014 -0.4126 -178.8485 0.4775 179.7539 -178.6604 0.6161 0.6679 -179.2457 179.0836 -0.83 -0.2248 179.4862 -179.4971 0.214 -0.3553 179.9338 179.5575 -0.1534 179.0624 -2.5026 0.4123 178.8473 -178.5158 2.3377 0.1581 -178.9884 -0.6675 179.2459 -179.0824 0.831 -87.8907 90.5104 -0.477 -179.7539 178.6608 -0.6161 0.3553 -179.9339 -179.5573 0.1536 47.3055 -156.2337 0.2244 -179.4866 179.4971 -0.2139 54.6435 -52.4344 -62.8382 -169.916 174.2288 67.151 180.0 -60.0 60.0 -60.0 60.0 180.0 60.0 180.0 -60.0 179.8889 -60.1111 59.8889 59.8889 179.8889 -60.1111 -60.1111 59.8889 179.8889 59.9878 179.9878 -60.0122 179.9878 -60.0122 59.9878 -60.0122 59.9878 179.9878 -90.7753 0.9625 149.2247 -119.0375 29.2247 120.9625</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <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">473</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">449</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">778</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">473</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">1998.4169357279</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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 cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 47 out of a maximum of 269</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="132">0.00007 0.00012 0.00032 0.00238 0.00278 0.00325 0.00388 0.00416 0.00470 0.00824 0.01105 0.01352 0.01624 0.01742 0.01802 0.01922 0.01999 0.02071 0.02150 0.02163 0.02165 0.02168 0.02172 0.02172 0.02175 0.02176 0.02178 0.02179 0.02181 0.02183 0.02191 0.02253 0.02405 0.02478 0.02742 0.03017 0.03160 0.03750 0.04050 0.05261 0.05297 0.05298 0.05607 0.05617 0.05649 0.05650 0.05651 0.06963 0.08455 0.09711 0.12626 0.13514 0.15118 0.15142 0.15450 0.15864 0.15959 0.15978 0.15986 0.15993 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16005 0.16013 0.16024 0.16048 0.16061 0.16086 0.16132 0.16202 0.18187 0.21636 0.21935 0.21980 0.22023 0.22832 0.23257 0.23611 0.23721 0.23756 0.24327 0.24891 0.25159 0.25637 0.28479 0.28533 0.28576 0.32799 0.34314 0.34582 0.34590 0.34599 0.34602 0.34621 0.34622 0.34643 0.34645 0.35340 0.35347 0.35641 0.37171 0.37229 0.37230 0.37231 0.37232 0.37234 0.37235 0.37249 0.39225 0.40229 0.40694 0.41919 0.42492 0.42659 0.42716 0.43055 0.45649 0.46102 0.46293 0.46628 0.46694 0.46914 0.46967 0.47119 0.47667 0.49192 0.52975 0.55489</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-5.40914219e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="259">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
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                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000018 0.000003 0.001394 0.000321</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.771867e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 1 2 2 5 5 6 6 7 8 8 9 9 10 10 11 11 13 13 15 19 19 20 20 21 21 22 22 23 24 24 26 30 30 30 33 33 33 33 34 34 34 38 38 38 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 3 5 4 6 7 8 7 19 30 9 10 11 12 13 14 15 16 15 17 18 20 21 22 23 24 25 26 27 46 26 28 29 31 32 46 34 38 42 46 35 36 37 39 40 41 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.3517 1.0857 1.3834 1.0857 1.3832 1.393 1.4185 1.3929 1.4186 1.5081 1.3969 1.3964 1.3935 1.0921 1.3914 1.0906 1.3935 1.092 1.3954 1.0919 1.0919 1.3963 1.3968 1.3913 1.0906 1.3935 1.0921 1.3954 1.0919 3.0931 1.3935 1.092 1.0919 1.2075 1.2073 3.5002 1.5247 1.5247 1.5248 2.2199 1.0995 1.1041 1.0995 1.0994 1.0995 1.104 1.0995 1.0994 1.104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">2 2 3 1 1 4 1 1 7 2 2 7 5 5 6 5 5 9 8 8 11 8 8 13 9 9 15 10 10 15 11 11 13 6 6 20 19 19 22 19 19 24 20 20 26 20 21 21 26 22 22 24 7 7 7 31 31 32 34 34 34 38 38 42 33 33 33 35 35 36 33 33 33 39 39 40 33 33 33 43 43 44 23 23 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 24 24 24 26 26 26 30 30 30 30 30 30 33 33 33 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 46 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">3 5 5 4 6 6 7 8 8 7 19 19 6 30 30 9 10 10 11 12 12 13 14 14 15 16 16 15 17 17 13 18 18 20 21 21 22 23 23 24 25 25 26 27 27 46 26 28 28 24 29 29 31 32 46 32 46 46 38 42 46 42 46 46 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 30 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">130.5127 107.6569 121.7509 130.5253 107.651 121.7453 110.4661 123.141 126.3463 110.4792 123.1694 126.3095 103.6962 128.0732 127.9895 119.2172 120.5633 120.2002 119.8536 119.5927 120.5478 119.544 119.6131 120.8428 120.1497 119.6093 120.2354 120.5263 119.3272 120.1451 119.7203 120.1285 120.1511 120.5231 119.243 120.2153 119.5526 119.5982 120.8492 119.8373 119.5868 120.57 120.5052 119.3369 120.1564 166.202 120.1495 119.612 120.2329 119.7342 120.1459 120.1198 119.2567 119.3489 95.6863 121.3477 88.2364 88.3342 111.3179 111.2926 107.6045 111.2964 107.5614 107.5485 111.7405 108.8803 111.7359 107.9896 108.3923 107.9642 111.746 111.7365 108.8684 108.3819 108.0047 107.9657 111.7246 111.7329 108.8781 108.4405 107.9519 107.9741 54.5798 124.9172 177.1759</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="124">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">3 3 5 5 2 2 3 3 1 1 4 4 1 1 8 8 1 1 7 7 2 2 19 19 2 2 7 7 5 5 5 6 6 6 5 5 10 10 5 5 9 9 8 8 12 12 8 8 14 14 9 9 16 16 10 10 17 17 6 6 21 21 6 6 20 20 19 19 23 23 19 22 19 19 25 25 20 20 27 27 20 20 21 21 28 28 7 7 31 31 32 32 38 38 38 42 42 42 46 46 46 34 34 34 42 42 42 46 46 46 34 34 34 38 38 38 46 46 46 34 34 38 38 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 24 24 24 24 30 30 30 30 30 30 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 19 19 19 19 30 30 30 30 30 30 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 24 24 24 24 26 26 26 26 46 46 26 26 26 26 46 46 46 46 46 46 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 46 46 46 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">4 6 4 6 7 8 7 8 7 19 7 19 6 30 6 30 9 10 9 10 5 30 5 30 20 21 20 21 31 32 46 31 32 46 11 12 11 12 13 14 13 14 15 16 15 16 15 17 15 17 13 18 13 18 11 18 11 18 22 23 22 23 24 25 24 25 26 27 26 27 46 46 26 28 26 28 24 29 24 29 30 33 22 29 22 29 23 33 23 33 23 33 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 43 44 45 43 44 45 43 44 45 23 30 23 30 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">0.0212 -176.731 176.751 -0.0012 1.4171 179.0757 178.4936 -3.8478 -1.4153 -179.1935 -178.5125 3.7093 -2.185 172.482 -179.7509 -5.0839 -50.5527 127.8548 126.7235 -54.8689 2.1846 -172.4886 179.8767 5.2035 -127.2634 51.1674 55.3198 -126.2495 -175.514 2.0334 93.3212 -2.0931 175.4543 -93.258 177.9776 -2.9072 -0.4359 178.6793 -178.6714 1.2339 -0.2794 179.6258 0.7852 179.9292 -178.3214 0.8225 0.6514 -179.7816 -179.2526 0.3144 -0.4172 179.4685 -179.5557 0.33 -0.3053 179.809 -179.8687 0.2456 178.7169 -1.1878 0.3015 -179.6032 -178.0207 2.8574 0.415 -178.7069 -0.6574 179.7727 179.2461 -0.3238 -55.3867 124.7099 -0.7812 -179.927 178.3318 -0.8139 0.2943 -179.8168 179.8607 -0.2504 11.2716 -172.1281 0.4291 -179.4597 179.5696 -0.3193 65.3668 -15.3556 -53.8625 -134.5849 -175.3016 103.9761 178.4108 -62.3947 56.7654 -56.8025 62.3919 -178.4479 60.7892 179.9837 -60.8562 -178.4293 -56.7929 62.3618 56.7861 178.4225 -62.4228 -60.7816 60.8547 -179.9905 56.6926 178.3868 -62.4439 -178.5086 -56.8144 62.3548 -60.933 60.7611 179.9304 -85.3256 -6.5617 154.6434 -126.5928 34.6685</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="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">-0.0340585240</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="0.677133"
                                 y3="-2.420101"
                                 z3="-1.225139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.676955"
                                 y3="-2.420147"
                                 z3="-1.225126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="1.395526"
                                 y3="-3.039831"
                                 z3="-1.752504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-1.395317"
                                 y3="-3.039923"
                                 z3="-1.752478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.075035"
                                 y3="-1.392028"
                                 z3="-0.390096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.074907"
                                 y3="-1.392084"
                                 z3="-0.390095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.000048"
                                 y3="-0.751091"
                                 z3="0.126877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.450359"
                                 y3="-1.118368"
                                 z3="-0.091164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.2030"
                                 y3="-2.106642"
                                 z3="0.541984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.019272"
                                 y3="0.099067"
                                 z3="-0.454058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.548724"
                                 y3="-1.871617"
                                 z3="0.812702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.730043"
                                 y3="-3.047274"
                                 z3="0.831842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.362852"
                                 y3="0.3283"
                                 z3="-0.167842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.405791"
                                 y3="0.86487"
                                 z3="-0.931758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.128397"
                                 y3="-0.653382"
                                 z3="0.460048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.142376"
                                 y3="-2.639859"
                                 z3="1.311829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.811292"
                                 y3="1.285791"
                                 z3="-0.438853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="6.18142"
                                 y3="-0.466813"
                                 z3="0.680257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.450242"
                                 y3="-1.118479"
                                 z3="-0.091162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.019216"
                                 y3="0.098908"
                                 z3="-0.454121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.202826"
                                 y3="-2.106753"
                                 z3="0.542051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.362806"
                                 y3="0.328091"
                                 z3="-0.167911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.405768"
                                 y3="0.864718"
                                 z3="-0.931855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.548558"
                                 y3="-1.871777"
                                 z3="0.812771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.729818"
                                 y3="-3.047345"
                                 z3="0.831958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.128296"
                                 y3="-0.653593"
                                 z3="0.460045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.811298"
                                 y3="1.285542"
                                 z3="-0.438974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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7.184048 9.968587 10.082596 7.946247 6.099580 9.325217 11.056540 7.589154 10.006890 7.408755 6.344040 8.712790 6.835353 5.305673 9.069317 9.559490 8.225421 6.283834 10.143594 8.767684 6.630198 6.996901 7.267446 1.540000 2.514810 2.732978 2.732977 3.444314 2.514809 2.732078 3.444313 2.733878 0.000000 7.657501 7.444001 8.297224 7.886615 7.164431 6.797763 6.616710 7.627551 9.018227 6.909672 9.701281 9.665249 7.788620 5.821036 9.153416 10.791265 7.533618 9.902422 6.819817 5.776172 8.128619 6.315390 4.735683 8.511854 8.967482 7.704596 5.817305 9.589630 8.283630 6.401228 6.792957 7.143381 2.148263 2.732879 2.514702 3.062093 3.710920 3.444314 3.710380 4.262111 3.711605 1.070000 0.000000 8.677127 8.396694 9.434344 8.895975 8.005802 7.516006 7.252504 8.437853 9.802865 7.705490 10.452687 10.449685 8.523219 6.640393 9.875678 11.530371 8.222858 10.586344 7.339472 6.166141 8.569925 6.464473 5.203876 8.780001 9.480951 7.826807 5.795507 9.827544 8.267587 6.672063 6.857514 7.367370 2.148263 3.444314 3.710942 3.711043 4.262112 2.733076 2.513939 3.710604 3.063754 1.070000 1.747303 0.000000 9.182468 9.075862 9.785522 9.578342 8.570481 8.388222 8.058221 8.842142 10.204536 7.938382 10.721349 10.950338 8.601835 6.857228 9.993913 11.809094 8.146669 10.611414 8.434324 7.371310 9.742830 7.838767 6.332764 10.092956 10.585846 9.226686 7.247991 11.165489 9.737942 7.642978 8.048473 8.229570 2.148263 2.733077 3.062393 2.514917 3.711066 2.732879 3.060732 3.711379 2.515682 1.070000 1.747303 1.747303 0.000000 6.231297 6.199355 7.024870 6.966376 5.282434 5.222402 4.569877 5.542032 6.853161 4.829711 7.473998 7.531029 5.679883 3.847431 6.964243 8.531060 5.537932 7.725710 5.410775 4.642717 6.714634 5.449896 3.659443 7.293246 7.423896 6.744741 5.276934 8.352319 7.487292 3.795432 4.253225 4.323311 2.100000 2.989582 3.111757 3.959171 3.111758 2.989582 3.112836 3.110680 3.959170 2.989582 3.111876 3.111639 3.959171 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H23BIN2(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="-3.299955"
                                 y3="0.894002"
                                 z3="1.567073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.392855"
                                 y3="-0.456858"
                                 z3="1.57725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="-3.716505"
                                 y3="1.64772"
                                 z3="2.227876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-3.907972"
                                 y3="-1.136468"
                                 z3="2.248853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.489932"
                                 y3="1.229117"
                                 z3="0.497439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.63741"
                                 y3="-0.9157"
                                 z3="0.513613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.074748"
                                 y3="0.118102"
                                 z3="-0.155957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.206532"
                                 y3="2.585469"
                                 z3="0.128984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.268187"
                                 y3="3.410092"
                                 z3="-0.241038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.90092"
                                 y3="3.066308"
                                 z3="0.169896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.017028"
                                 y3="4.73927"
                                 z3="-0.572251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-4.281619"
                                 y3="3.005359"
                                 z3="-0.281566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.659395"
                                 y3="4.393897"
                                 z3="-0.174845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.083577"
                                 y3="2.39725"
                                 z3="0.444345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.71248"
                                 y3="5.230891"
                                 z3="-0.541532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.843471"
                                 y3="5.388927"
                                 z3="-0.866676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.363896"
                                 y3="4.77321"
                                 z3="-0.156612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.515482"
                                 y3="6.270869"
                                 z3="-0.809478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.54268"
                                 y3="-2.30345"
                                 z3="0.165847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.315124"
                                 y3="-2.957786"
                                 z3="0.215388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.707566"
                                 y3="-2.980466"
                                 z3="-0.192922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.257908"
                                 y3="-4.310962"
                                 z3="-0.109135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.413633"
                                 y3="-2.402838"
                                 z3="0.480645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.641011"
                                 y3="-4.336329"
                                 z3="-0.503894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.656105"
                                 y3="-2.441491"
                                 z3="-0.240619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.415996"
                                 y3="-5.001355"
                                 z3="-0.464376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.296146"
                                 y3="-4.826443"
                                 z3="-0.084099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.548878"
                                 y3="-4.871105"
                                 z3="-0.789443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.363451"
                                 y3="-6.062411"
                                 z3="-0.716478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a30"
                                 x3="-1.173125"
                                 y3="0.04612"
                                 z3="-1.478678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.412781"
                                 y3="-0.970137"
                                 z3="-2.096674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.272001"
                                 y3="1.076241"
                                 z3="-2.112086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.318388"
                                 y3="-0.026734"
                                 z3="0.470728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="4.217665"
                                 y3="1.180623"
                                 z3="1.421382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.474517"
                                 y3="0.986914"
                                 z3="2.166438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.16367"
                                 y3="1.341829"
                                 z3="1.894655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.944824"
                                 y3="2.052006"
                                 z3="0.863573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="5.387965"
                                 y3="0.252064"
                                 z3="-0.601596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.459313"
                                 y3="-0.587607"
                                 z3="-1.26096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.114143"
                                 y3="1.122325"
                                 z3="-1.160674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.333585"
                                 y3="0.415185"
                                 z3="-0.12821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="4.711076"
                                 y3="-1.280872"
                                 z3="1.273556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.968037"
                                 y3="-1.474459"
                                 z3="2.018752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.780852"
                                 y3="-2.119793"
                                 z3="0.61307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.657181"
                                 y3="-1.119746"
                                 z3="1.746656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a46"
                                 x3="2.461743"
                                 y3="-0.343119"
                                 z3="-0.458125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a33 a38" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a33 a46" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a41" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                        </bondArray>
                        <formula concise="C19H23BIN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">393.9321699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C15H14BN2.C4H9I/c16-15-17(13-7-3-1-4-8-13)11-12-18(15)14-9-5-2-6-10-14;1-4(2,3)5/h1-12H,16H2;1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,26,11,13,22,24,9,10,20,21,1,2,8,19,7,30,5,6;34,38,42,33,46/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3;/rA:46nC3C3HHNNC3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHBHHCCHHHCHHHCHHHI/rB:s1;s1;s2;s1;s2;s5s6;s5;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s6;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s7;s30;s30;;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;s33;/rC:-3.3,.894,1.5671;-3.3929,-.4569,1.5773;-3.7165,1.6477,2.2279;-3.908,-1.1365,2.2489;-2.4899,1.2291,.4974;-2.6374,-.9157,.5136;-2.0747,.1181,-.156;-2.2065,2.5855,.129;-3.2682,3.4101,-.241;-.9009,3.0663,.1699;-3.017,4.7393,-.5723;-4.2816,3.0054,-.2816;-.6594,4.3939,-.1748;-.0836,2.3973,.4443;-1.7125,5.2309,-.5415;-3.8435,5.3889,-.8667;.3639,4.7732,-.1566;-1.5155,6.2709,-.8095;-2.5427,-2.3035,.1658;-1.3151,-2.9578,.2154;-3.7076,-2.9805,-.1929;-1.2579,-4.311,-.1091;-.4136,-2.4028,.4806;-3.641,-4.3363,-.5039;-4.6561,-2.4415,-.2406;-2.416,-5.0014,-.4644;-.2961,-4.8264,-.0841;-4.5489,-4.8711,-.7894;-2.3635,-6.0624,-.7165;-1.1731,.0461,-1.4787;-1.4128,-.9701,-2.0967;-1.272,1.0762,-2.1121;4.3184,-.0267,.4707;4.2177,1.1806,1.4214;3.4745,.9869,2.1664;5.1637,1.3418,1.8947;3.9448,2.052,.8636;5.388,.2521,-.6016;5.4593,-.5876,-1.261;5.1141,1.1223,-1.1607;6.3336,.4152,-.1282;4.7111,-1.2809,1.2736;3.968,-1.4745,2.0188;4.7809,-2.1198,.6131;5.6572,-1.1197,1.7467;2.4617,-.3431,-.4581;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1848774 0.1343740 0.0836064</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-14.51247 -14.51241 -10.35349 -10.35255 -10.35231 -10.34625 -10.34560 -10.34113 -10.31488 -10.31462 -10.31278 -10.31250 -10.31109 -10.31087 -10.31072 -10.31053 -10.31047 -10.31004 -10.28735 -10.28677 -10.28569 -6.93380 -6.78972 -4.95583 -4.94130 -4.94127 -1.99008 -1.98539 -1.98537 -1.97296 -1.97296 -1.15138 -1.04579 -0.96721 -0.95070 -0.92132 -0.88563 -0.85794 -0.85044 -0.84778 -0.83557 -0.78842 -0.78752 -0.76742 -0.76087 -0.73423 -0.71044 -0.70593 -0.68831 -0.67587 -0.65594 -0.62393 -0.62346 -0.59402 -0.58243 -0.56956 -0.56113 -0.55256 -0.54728 -0.54656 -0.54493 -0.53513 -0.53467 -0.53082 -0.52623 -0.52214 -0.51749 -0.51305 -0.48716 -0.48639 -0.47229 -0.46882 -0.45889 -0.45317 -0.44927 -0.44567 -0.43852 -0.42071 -0.42052 -0.40448 -0.39418 -0.38644 -0.35942 -0.35222 -0.34231 -0.34079 -0.33694 -0.32779 -0.31449 -0.31429 -0.19572</array>
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                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.3581 0.4846 4.4309</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6596</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.8940 -136.7507 -166.7774</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.2494 -2.9201 0.1178</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.2467 7.3900 -22.6367 1.2494 -2.9201 0.1178</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">117.5124 -10.3682 15.4045 2.0969 -3.5281 24.6076 51.1304 -5.6336 -33.2401 -2.4292</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8042.2017 -6153.4034 -857.7672 -13.4942 -45.0109 -29.6937 -16.6849 -126.3873 13.2581 -2386.5640 -1576.2320 -1373.5808 19.2028 62.9402 -23.2140</array>
                  </list>
               </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="0.804189"
                                 y3="-2.23889"
                                 z3="-1.155121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.545641"
                                 y3="-2.237887"
                                 z3="-1.225955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a3"
                                 x3="1.538393"
                                 y3="-2.828188"
                                 z3="-1.695892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-1.22029"
                                 y3="-2.826246"
                                 z3="-1.840336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.178424"
                                 y3="-1.247748"
                                 z3="-0.265551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.009277"
                                 y3="-1.246212"
                                 z3="-0.380397">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.05399"
                                 y3="-0.621516"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a8"
                                 x3="2.529746"
                                 y3="-0.976534"
                                 z3="0.069733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.358709"
                                 y3="-2.029154"
                                 z3="0.464838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a10"
                                 x3="3.038231"
                                 y3="0.320552"
                                 z3="-0.024886">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a11"
                                 x3="4.699171"
                                 y3="-1.784551"
                                 z3="0.756447">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.9455"
                                 y3="-3.035855"
                                 z3="0.556427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a13"
                                 x3="4.374288"
                                 y3="0.557835"
                                 z3="0.282669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a14"
                                 x3="2.384057"
                                 y3="1.134153"
                                 z3="-0.340204">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-0.49066"
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                           </atom>
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                                 id="a16"
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                                 y3="-2.610168"
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a18"
                                 x3="6.257648"
                                 y3="-0.297991"
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                           </atom>
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                                 id="a19"
                                 x3="-2.387767"
                                 y3="-0.970725"
                                 z3="-0.189639">
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                              </property>
                           </atom>
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                                 id="a20"
                                 x3="-2.880434"
                                 y3="0.326072"
                                 z3="-0.348686">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a21"
                                 x3="-3.255479"
                                 y3="-2.01837"
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                           </atom>
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                                 id="a22"
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                                 y3="0.568634"
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                           </atom>
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                                 id="a23"
                                 x3="-2.194933"
                                 y3="1.135332"
                                 z3="-0.602667">
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                              </property>
                           </atom>
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5.931871 9.703041 10.030500 8.949334 7.103398 10.778461 9.543015 6.274051 6.260341 6.071433 2.185260 3.484472 4.342141 3.781515 3.780359 1.099381 0.000000 7.972027 8.296926 8.482935 9.097520 7.010037 7.596588 6.754777 6.754472 7.953741 5.534099 8.115386 8.896466 5.773412 4.599618 7.136263 9.159968 5.078110 7.563857 8.052735 7.331942 9.439318 8.183761 6.250306 10.111417 10.090024 9.551335 7.902447 11.199478 10.284109 6.235442 6.554726 5.893133 2.185213 2.766327 3.780478 3.119832 2.558969 1.099473 1.783208 0.000000 9.152887 9.292793 9.699864 9.968169 8.318555 8.566318 7.932810 8.257248 9.522377 7.128184 9.784837 10.411525 7.484935 6.127489 8.857845 10.843620 6.827353 9.310792 8.805871 7.877509 10.161788 8.506902 6.800463 10.651127 10.929315 9.902142 8.025617 11.738560 10.501750 7.450771 7.569181 7.298783 2.152291 2.768824 3.781229 2.561194 3.118954 1.104049 1.782667 1.782301 0.000000 8.002974 7.761300 8.713732 8.255033 7.376582 6.945498 6.696127 7.789447 9.175759 7.028608 9.818139 9.854228 7.855730 5.939420 9.231094 10.909297 7.553358 9.951326 6.838239 5.711676 8.092456 6.105647 4.720608 8.367598 8.984176 7.480338 5.514078 9.429064 7.985586 6.362426 6.199147 6.660874 1.524760 2.517537 2.766011 2.768836 3.484286 2.517589 2.766008 3.484308 2.768972 0.000000 7.548869 7.168452 8.271236 7.548103 7.082163 6.409642 6.370683 7.672418 9.064072 7.083566 9.834243 9.646480 8.052251 6.016834 9.387196 10.915252 7.886697 10.187538 6.199768 5.054207 7.396131 5.383601 4.137420 7.616228 8.306755 6.722486 4.805723 8.658831 7.215057 6.222189 6.019101 6.705112 2.185178 2.764980 2.557689 3.117989 3.779563 3.484279 3.780662 4.342006 3.780904 1.099539 0.000000 8.373406 8.073915 9.170051 8.603775 7.647423 7.106368 6.814833 8.073453 9.457405 7.326010 10.107910 10.123527 8.153443 6.243225 9.525676 11.196621 7.850155 10.244415 6.870372 5.658881 8.077444 5.911435 4.716206 8.250072 9.014407 7.276319 5.220598 9.296384 7.707320 6.265178 5.933620 6.548042 2.185208 3.484195 3.780056 3.781306 4.341983 2.766069 2.558902 3.780278 3.119850 1.099443 1.783970 0.000000 8.939117 8.721647 9.591930 9.173826 8.354665 7.973484 7.743032 8.717569 10.090799 7.895867 10.674491 10.798460 8.637713 6.813378 10.020095 11.763195 8.251790 10.684803 7.871722 6.738758 9.108774 7.067744 5.770412 9.346144 10.004880 8.419721 6.418028 10.393688 8.865681 7.443798 7.301404 7.700548 2.152467 2.769240 3.120072 2.561495 3.781411 2.768567 3.118844 3.781011 2.560856 1.104030 1.782183 1.782357 0.000000 5.502285 5.501467 6.274619 6.273242 4.597994 4.596447 3.946139 4.893014 6.270995 4.168076 6.936742 6.969544 5.118890 3.099046 6.449364 8.023171 5.023611 7.260969 4.887537 4.160330 6.263939 5.107838 3.093102 6.927018 6.963518 6.437853 5.011477 8.013081 7.248273 3.500232 3.667354 3.669279 2.219864 3.049558 3.191890 4.063087 3.192525 3.048758 3.190823 3.191468 4.062390 3.048571 3.191869 3.190186 4.062300 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H23BIN2(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="-3.045211"
                                 y3="0.719123"
                                 z3="1.53165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.065795"
                                 y3="-0.632408"
                                 z3="1.532289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="-3.44643"
                                 y3="1.430947"
                                 z3="2.246557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-3.488688"
                                 y3="-1.331192"
                                 z3="2.247581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.316835"
                                 y3="1.12716"
                                 z3="0.428598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.350272"
                                 y3="-1.063299"
                                 z3="0.429699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.88959"
                                 y3="0.024741"
                                 z3="-0.307913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.104615"
                                 y3="2.490765"
                                 z3="0.100596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.199175"
                                 y3="3.356817"
                                 z3="0.044138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.814722"
                                 y3="2.972934"
                                 z3="-0.130989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.001251"
                                 y3="4.707548"
                                 z3="-0.23525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-4.205697"
                                 y3="2.965081"
                                 z3="0.205488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.628237"
                                 y3="4.320273"
                                 z3="-0.423974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.033544"
                                 y3="2.289559"
                                 z3="-0.078469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.716696"
                                 y3="5.191919"
                                 z3="-0.474223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.859869"
                                 y3="5.380798"
                                 z3="-0.279563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.381539"
                                 y3="4.692794"
                                 z3="-0.607985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.562962"
                                 y3="6.248749"
                                 z3="-0.701664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.177176"
                                 y3="-2.433052"
                                 z3="0.103612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.90037"
                                 y3="-2.953947"
                                 z3="-0.115781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.296985"
                                 y3="-3.265251"
                                 z3="0.036322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.751753"
                                 y3="-4.306102"
                                 z3="-0.408045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.032503"
                                 y3="-2.296408"
                                 z3="-0.054372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.137332"
                                 y3="-4.621258"
                                 z3="-0.242222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.29251"
                                 y3="-2.842996"
                                 z3="0.188683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.865775"
                                 y3="-5.144129"
                                 z3="-0.469419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.247984"
                                 y3="-4.708951"
                                 z3="-0.582666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.015414"
                                 y3="-5.268271"
                                 z3="-0.29514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.742079"
                                 y3="-6.205012"
                                 z3="-0.696334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a30"
                                 x3="-1.208095"
                                 y3="0.01253"
                                 z3="-1.653185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.977445"
                                 y3="-1.045049"
                                 z3="-2.188288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.944878"
                                 y3="1.060049"
                                 z3="-2.192725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.084674"
                                 y3="-0.041522"
                                 z3="0.511138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.962142"
                                 y3="0.509863"
                                 z3="1.927349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.30054"
                                 y3="-0.109597"
                                 z3="2.549721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.9620"
                                 y3="0.517531"
                                 z3="2.395502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.577905"
                                 y3="1.540019"
                                 z3="1.931387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="4.972655"
                                 y3="0.845772"
                                 z3="-0.354238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.043527"
                                 y3="0.469617"
                                 z3="-1.384831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.604561"
                                 y3="1.881259"
                                 z3="-0.387632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.989881"
                                 y3="0.859623"
                                 z3="0.074694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="4.581962"
                                 y3="-1.482887"
                                 z3="0.519241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.931389"
                                 y3="-2.134502"
                                 z3="1.120189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.645872"
                                 y3="-1.897207"
                                 z3="-0.49714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.592889"
                                 y3="-1.509498"
                                 z3="0.962188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a46"
                                 x3="2.055218"
                                 y3="-0.038721"
                                 z3="-0.388359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a33 a46" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a38" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a41" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                        </bondArray>
                        <formula concise="C19H23BIN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">393.9321699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C15H14BN2.C4H9I/c16-15-17(13-7-3-1-4-8-13)11-12-18(15)14-9-5-2-6-10-14;1-4(2,3)5/h1-12H,16H2;1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,26,11,13,22,24,9,10,20,21,1,2,8,19,7,30,5,6;34,38,42,33,46/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3;/rA:46nC3C3HHNNC3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHBHHCCHHHCHHHCHHHI/rB:s1;s1;s2;s1;s2;s5s6;s5;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s6;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s7;s30;s30;;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;s33;/rC:-3.0452,.7191,1.5316;-3.0658,-.6324,1.5323;-3.4464,1.4309,2.2466;-3.4887,-1.3312,2.2476;-2.3168,1.1272,.4286;-2.3503,-1.0633,.4297;-1.8896,.0247,-.3079;-2.1046,2.4908,.1006;-3.1992,3.3568,.0441;-.8147,2.9729,-.131;-3.0013,4.7075,-.2352;-4.2057,2.9651,.2055;-.6282,4.3203,-.424;.0335,2.2896,-.0785;-1.7167,5.1919,-.4742;-3.8599,5.3808,-.2796;.3815,4.6928,-.608;-1.563,6.2487,-.7017;-2.1772,-2.4331,.1036;-.9004,-2.9539,-.1158;-3.297,-3.2653,.0363;-.7518,-4.3061,-.408;-.0325,-2.2964,-.0544;-3.1373,-4.6213,-.2422;-4.2925,-2.843,.1887;-1.8658,-5.1441,-.4694;.248,-4.709,-.5827;-4.0154,-5.2683,-.2951;-1.7421,-6.205,-.6963;-1.2081,.0125,-1.6532;-.9774,-1.045,-2.1883;-.9449,1.06,-2.1927;4.0847,-.0415,.5111;3.9621,.5099,1.9273;3.3005,-.1096,2.5497;4.962,.5175,2.3955;3.5779,1.54,1.9314;4.9727,.8458,-.3542;5.0435,.4696,-1.3848;4.6046,1.8813,-.3876;5.9899,.8596,.0747;4.582,-1.4829,.5192;3.9314,-2.1345,1.1202;4.6459,-1.8972,-.4971;5.5929,-1.5095,.9622;2.0552,-.0387,-.3884;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1830580 0.1619417 0.0927878</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="8">Defaulting to unpruned grid for atomic number 53.</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= 468 468 468 468 468 MxSgAt= 46 MxSgA2= 46.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 53.</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= 467 467 467 467 467 MxSgAt= 46 MxSgA2= 46.</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.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7562</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="46">C C H H N N C C C C C H C H C H H H C C C C H C H C H H H B H H C C H H H C H H H C H H H I</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="46">13 13 1 1 14 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="46">-0.00269 -0.00281 -0.00031 -0.00030 0.03968 0.03990 -0.01458 -0.00645 0.00424 0.00199 -0.00015 -0.00014 -0.00069 0.00005 0.00090 0.00008 0.00010 -0.00007 -0.00644 0.00189 0.00430 -0.00067 0.00006 -0.00013 -0.00014 0.00087 0.00010 0.00008 -0.00007 0.14973 -0.00598 -0.00630 0.01676 -0.00091 0.00003 0.00016 0.00003 -0.00018 0.00006 0.00005 0.00045 -0.00034 0.00005 0.00006 0.00041 0.00007</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="46">-3.02078 -3.16329 -1.38715 -1.33767 12.82046 12.89107 -16.39158 -7.25181 4.76318 2.23408 -0.17256 -0.62653 -0.77739 0.20728 1.00789 0.37117 0.42974 -0.31154 -7.23687 2.12737 4.83851 -0.75359 0.25663 -0.14671 -0.62039 0.97499 0.44235 0.35693 -0.29534 214.76150 -26.72939 -28.15563 18.84064 -1.01743 0.12605 0.73537 0.12692 -0.19831 0.28524 0.23726 1.99205 -0.38667 0.21467 0.26921 1.81593 0.06525</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="46">-1.07789 -1.12874 -0.49497 -0.47731 4.57466 4.59986 -5.84892 -2.58762 1.69962 0.79718 -0.06157 -0.22356 -0.27739 0.07396 0.35964 0.13244 0.15334 -0.11116 -2.58229 0.75910 1.72650 -0.26890 0.09157 -0.05235 -0.22137 0.34790 0.15784 0.12736 -0.10538 76.63224 -9.53771 -10.04663 6.72281 -0.36304 0.04498 0.26240 0.04529 -0.07076 0.10178 0.08466 0.71081 -0.13797 0.07660 0.09606 0.64797 0.02328</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="46">-1.00762 -1.05516 -0.46271 -0.44620 4.27644 4.30000 -5.46764 -2.41894 1.58883 0.74521 -0.05756 -0.20899 -0.25931 0.06914 0.33620 0.12381 0.14335 -0.10392 -2.41396 0.70961 1.61395 -0.25137 0.08560 -0.04894 -0.20694 0.32522 0.14755 0.11906 -0.09851 71.63672 -8.91596 -9.39171 6.28456 -0.33938 0.04205 0.24529 0.04233 -0.06615 0.09515 0.07914 0.66448 -0.12898 0.07161 0.08980 0.60573 0.02177</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="46">0.006321 0.006180 -0.000883 -0.000342 0.127137 0.123761 -0.030379 -0.000257 -0.001728 0.002799 -0.000280 0.001081 -0.000937 -0.002045 -0.003457 -0.000279 -0.000653 -0.000836 0.000148 0.003880 0.000196 -0.001158 -0.002588 -0.000129 0.001825 -0.003276 -0.000841 -0.000069 -0.000820 0.240834 0.000423 -0.000370 0.022783 0.000761 0.000530 0.000435 0.000749 0.001668 0.000979 0.001014 0.000988 0.000393 0.000421 0.000544 0.000576 -0.002063</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="46">-0.011086 -0.011033 -0.000234 -0.000855 -0.147582 -0.145211 -0.039175 0.007998 0.003088 0.000778 0.003043 0.000924 0.002897 0.003898 -0.000469 0.001001 0.001672 0.001397 0.007477 0.000216 0.001245 0.002888 0.004324 0.002719 0.000190 -0.000528 0.001852 0.000795 0.001389 -0.142421 0.007770 0.007748 -0.015018 -0.000520 -0.000816 -0.000297 -0.000006 -0.000988 -0.000759 -0.000594 -0.000611 -0.000296 -0.000442 0.000197 -0.000335 0.001601</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="46">0.004765 0.004853 0.001117 0.001197 0.020444 0.021450 0.069554 -0.007740 -0.001360 -0.003577 -0.002762 -0.002005 -0.001960 -0.001853 0.003925 -0.000723 -0.001019 -0.000561 -0.007626 -0.004096 -0.001441 -0.001730 -0.001736 -0.002589 -0.002015 0.003804 -0.001011 -0.000725 -0.000569 -0.098413 -0.008193 -0.007378 -0.007765 -0.000241 0.000286 -0.000138 -0.000744 -0.000680 -0.000220 -0.000420 -0.000377 -0.000097 0.000020 -0.000741 -0.000241 0.000462</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="46">-0.002310 0.000037 -0.002002 0.001947 -0.004627 -0.029372 -0.000231 -0.001018 -0.006340 -0.001144 -0.000697 -0.002702 0.000608 0.002175 -0.000104 -0.000656 0.000812 0.000124 0.002056 0.001050 0.006759 -0.000044 -0.001152 0.001159 0.002589 0.000499 -0.000493 0.000822 0.000183 -0.024279 0.002963 -0.002140 0.004810 0.000473 0.000203 0.000318 0.000701 0.000538 -0.000292 0.000503 0.000187 -0.000790 -0.000334 -0.000681 -0.000271 -0.001221</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="46">0.010147 0.009553 -0.002186 -0.002573 0.209760 0.208873 0.054704 -0.001454 -0.003722 -0.005215 0.000178 -0.000162 0.000620 0.001345 0.000198 0.000070 -0.000016 -0.000068 -0.001526 -0.005765 -0.004333 0.000532 0.000790 0.000092 -0.000213 0.000058 -0.000060 0.000075 -0.000054 0.127722 0.010697 0.007448 0.017493 0.000870 0.000949 0.000579 0.000651 -0.000792 -0.000438 -0.000280 -0.000004 0.000952 0.000731 0.000377 0.000593 -0.002429</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="46">-0.000317 -0.000768 0.002729 -0.002335 0.001278 -0.027227 -0.002868 0.000195 0.004328 0.003886 0.000110 0.000053 0.000231 0.004305 0.001573 -0.000092 0.000338 -0.000089 -0.000270 -0.003298 -0.003767 -0.000426 -0.004582 -0.000347 -0.000067 -0.001431 -0.000384 0.000057 0.000065 -0.008078 0.024399 -0.025817 0.002414 0.000497 0.000586 0.000393 0.000520 -0.000325 0.000191 -0.000348 -0.000063 -0.000950 -0.000663 -0.000219 -0.000301 0.000717</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">0.1803 0.9792 -0.0935 -0.6537 0.1903 0.7324 0.7349 -0.0709 0.6744</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0115 -0.0044 0.0159</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.541 -0.587 2.128</vector3>
                     <vector3 dictRef="g:coupling.g">-0.55 -0.209 0.759</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.514 -0.196 0.71</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">-0.0429 0.9964 0.0737 -0.6814 -0.0832 0.7272 0.7307 -0.019 0.6825</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0111 -0.004 0.0151</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.488 -0.538 2.026</vector3>
                     <vector3 dictRef="g:coupling.g">-0.531 -0.192 0.723</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.496 -0.18 0.676</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">0.6687 0.7298 -0.1426 0.5825 -0.3949 0.7105 -0.4622 0.5581 0.6891</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0022 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.388 -1.169 2.558</vector3>
                     <vector3 dictRef="g:coupling.g">-0.495 -0.417 0.913</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.463 -0.39 0.853</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</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">-0.5988 0.7964 0.0848 0.5967 0.3729 0.7106 -0.5343 -0.4761 0.6985</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0022 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.37 -1.168 2.538</vector3>
                     <vector3 dictRef="g:coupling.g">-0.489 -0.417 0.906</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.457 -0.39 0.847</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</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">0.2985 0.8778 -0.3746 -0.5363 0.479 0.695 0.7895 -0.0066 0.6138</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1497 -0.1405 0.2902</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.774 -5.421 11.194</vector3>
                     <vector3 dictRef="g:coupling.g">-2.06 -1.934 3.994</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.926 -1.808 3.734</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</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">-0.1733 0.9181 0.3564 -0.5974 -0.3857 0.7031 0.783 -0.0911 0.6153</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1502 -0.1411 0.2913</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.794 -5.441 11.235</vector3>
                     <vector3 dictRef="g:coupling.g">-2.068 -1.941 4.009</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.933 -1.815 3.748</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">0.9128 -0.0616 -0.4037 0.0646 0.9979 -0.0062 0.4033 -0.0204 0.9149</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0546 -0.0392 0.0937</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.321 -5.256 12.578</vector3>
                     <vector3 dictRef="g:coupling.g">-2.612 -1.876 4.488</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.442 -1.753 4.196</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</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">0.1843 -3.0E-4 0.9829 0.975 0.1268 -0.1828 -0.1245 0.9919 0.0236</matrix>
                     <vector3 dictRef="g:coupling.au">-0.008 -1.0E-4 0.0081</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.075 -0.016 1.091</vector3>
                     <vector3 dictRef="g:coupling.g">-0.384 -0.006 0.389</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.359 -0.005 0.364</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</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">0.8513 0.4709 0.2313 0.0384 -0.4956 0.8677 -0.5233 0.7298 0.44</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0062 -0.004 0.0102</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.838 -0.536 1.375</vector3>
                     <vector3 dictRef="g:coupling.g">-0.299 -0.191 0.491</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.28 -0.179 0.459</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</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">0.392 -0.3445 0.853 0.5571 0.8268 0.0779 0.7321 -0.4447 -0.516</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0075 4.0E-4 0.0072</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.012 0.05 0.962</vector3>
                     <vector3 dictRef="g:coupling.g">-0.361 0.018 0.343</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.338 0.017 0.321</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</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">-0.0788 -0.0283 0.9965 0.9773 0.195 0.0828 -0.1966 0.9804 0.0122</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -4.0E-4 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.373 -0.054 0.427</vector3>
                     <vector3 dictRef="g:coupling.g">-0.133 -0.019 0.152</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.124 -0.018 0.143</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</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">0.1741 0.1419 0.9745 0.6746 0.7037 -0.223 0.7173 -0.6962 -0.0268</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0017 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.081 -0.898 1.979</vector3>
                     <vector3 dictRef="g:coupling.g">-0.386 -0.32 0.706</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.361 -0.3 0.66</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</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">-0.43 0.0103 0.9028 0.8882 -0.1745 0.4251 0.1619 0.9846 0.0659</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -8.0E-4 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.302 -0.102 0.404</vector3>
                     <vector3 dictRef="g:coupling.g">-0.108 -0.036 0.144</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.101 -0.034 0.135</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</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">-0.107 -0.4453 0.8889 0.9558 -0.2922 -0.0313 0.2737 0.8463 0.4569</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -0.0028 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.226 -1.469 3.695</vector3>
                     <vector3 dictRef="g:coupling.g">-0.794 -0.524 1.319</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.742 -0.49 1.233</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</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">0.9978 0.0546 -0.0383 -0.0636 0.9508 -0.3033 0.0198 0.3051 0.9521</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.001 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.466 -0.129 0.595</vector3>
                     <vector3 dictRef="g:coupling.g">-0.166 -0.046 0.212</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.155 -0.043 0.198</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">-0.1657 -0.0101 0.9861 0.9064 0.3924 0.1563 -0.3885 0.9197 -0.0559</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.391 -0.294 0.685</vector3>
                     <vector3 dictRef="g:coupling.g">-0.14 -0.105 0.244</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.131 -0.098 0.229</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">0.4362 -0.2323 0.8693 0.8504 -0.2095 -0.4827 0.2942 0.9498 0.1062</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -8.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.596 -0.45 1.047</vector3>
                     <vector3 dictRef="g:coupling.g">-0.213 -0.161 0.373</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.199 -0.15 0.349</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">0.9763 -0.0455 0.2118 -0.2091 0.058 0.9762 0.0567 0.9973 -0.0471</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.457 -0.295 0.751</vector3>
                     <vector3 dictRef="g:coupling.g">-0.163 -0.105 0.268</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.152 -0.098 0.251</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">0.1878 -0.0079 0.9822 0.9473 -0.2626 -0.1833 0.2594 0.9649 -0.0419</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0079 -1.0E-4 0.008</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.062 -0.017 1.079</vector3>
                     <vector3 dictRef="g:coupling.g">-0.379 -0.006 0.385</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.354 -0.006 0.36</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">0.3977 0.3012 0.8667 -0.4284 0.8963 -0.1149 0.8114 0.3256 -0.4855</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0079 1.0E-4 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.058 0.018 1.04</vector3>
                     <vector3 dictRef="g:coupling.g">-0.378 0.007 0.371</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.353 0.006 0.347</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</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">0.7771 -0.578 0.2491 0.0919 0.4957 0.8636 0.6226 0.6482 -0.4383</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0062 -0.0041 0.0103</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.835 -0.545 1.38</vector3>
                     <vector3 dictRef="g:coupling.g">-0.298 -0.195 0.492</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.278 -0.182 0.46</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</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">-0.4996 0.0697 0.8635 0.866 0.0665 0.4956 -0.0228 0.9954 -0.0936</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -9.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.278 -0.115 0.393</vector3>
                     <vector3 dictRef="g:coupling.g">-0.099 -0.041 0.14</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.093 -0.038 0.131</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</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">-0.1029 0.4595 0.8822 0.9843 0.175 0.0237 -0.1435 0.8708 -0.4703</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -0.0028 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.249 -1.48 3.729</vector3>
                     <vector3 dictRef="g:coupling.g">-0.802 -0.528 1.331</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.75 -0.494 1.244</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">-0.0741 0.0806 0.994 0.9404 -0.3259 0.0965 0.3318 0.9419 -0.0517</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -5.0E-4 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.352 -0.07 0.422</vector3>
                     <vector3 dictRef="g:coupling.g">-0.126 -0.025 0.151</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.117 -0.023 0.141</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</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">0.1542 -0.1498 0.9766 -0.5711 0.7931 0.2119 0.8063 0.5904 -0.0368</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0017 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.088 -0.903 1.99</vector3>
                     <vector3 dictRef="g:coupling.g">-0.388 -0.322 0.71</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.363 -0.301 0.664</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">0.9797 -0.1949 -0.0468 0.2001 0.9373 0.2853 -0.0118 -0.2888 0.9573</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -9.0E-4 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.453 -0.115 0.568</vector3>
                     <vector3 dictRef="g:coupling.g">-0.162 -0.041 0.203</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.151 -0.038 0.19</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</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">0.4976 0.1912 0.8461 0.851 0.0815 -0.5188 -0.1681 0.9782 -0.1221</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.605 -0.455 1.059</vector3>
                     <vector3 dictRef="g:coupling.g">-0.216 -0.162 0.378</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.202 -0.152 0.353</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</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">-0.1934 0.0677 0.9788 0.8337 -0.5146 0.2003 0.5173 0.8547 0.0431</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.393 -0.298 0.691</vector3>
                     <vector3 dictRef="g:coupling.g">-0.14 -0.106 0.247</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.131 -0.099 0.231</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">0.9742 -0.0856 0.2089 -0.2108 -0.0126 0.9775 0.081 0.9963 0.0303</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.452 -0.298 0.75</vector3>
                     <vector3 dictRef="g:coupling.g">-0.161 -0.106 0.268</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.151 -0.099 0.25</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</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">0.061 0.9981 0.006 -0.3163 0.0136 0.9486 0.9467 -0.0597 0.3166</matrix>
                     <vector3 dictRef="g:coupling.au">-0.144 -0.1411 0.2851</vector3>
                     <vector3 dictRef="g:coupling.mhz">-24.647 -24.162 48.809</vector3>
                     <vector3 dictRef="g:coupling.g">-8.795 -8.622 17.416</vector3>
                     <vector3 dictRef="g:coupling.ten">-8.221 -8.06 16.281</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</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">-0.2509 -0.5345 0.8071 0.9183 -0.3952 0.0237 0.3063 0.7471 0.59</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0277 -6.0E-4 0.0283</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.768 -0.308 15.076</vector3>
                     <vector3 dictRef="g:coupling.g">-5.27 -0.11 5.379</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.926 -0.103 5.029</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</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">-0.174 0.5745 0.7998 0.9616 0.2744 0.0121 -0.2125 0.7711 -0.6002</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0275 -9.0E-4 0.0284</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.696 -0.473 15.169</vector3>
                     <vector3 dictRef="g:coupling.g">-5.244 -0.169 5.413</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.902 -0.158 5.06</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</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">-0.2497 -0.6389 0.7276 -0.3467 0.7606 0.5489 0.9041 0.1152 0.4114</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0159 -0.0155 0.0314</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.132 -2.076 4.208</vector3>
                     <vector3 dictRef="g:coupling.g">-0.761 -0.741 1.501</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.711 -0.692 1.403</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</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">-0.1849 -0.668 0.7208 -0.5598 0.6744 0.4814 0.8077 0.3146 0.4987</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -6.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.124 -0.075 0.199</vector3>
                     <vector3 dictRef="g:coupling.g">-0.044 -0.027 0.071</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.041 -0.025 0.066</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</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">0.1724 0.8598 -0.4806 0.6859 -0.455 -0.5679 0.707 0.2318 0.6682</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -4.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.588 -0.208 0.797</vector3>
                     <vector3 dictRef="g:coupling.g">-0.21 -0.074 0.284</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.196 -0.07 0.266</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</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">-0.2036 -0.6465 0.7352 -0.6017 0.6751 0.4269 0.7724 0.3554 0.5264</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -3.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.344 -0.177 0.521</vector3>
                     <vector3 dictRef="g:coupling.g">-0.123 -0.063 0.186</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.115 -0.059 0.174</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</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">-0.2106 -0.314 0.9258 -0.5707 0.8084 0.1444 0.7937 0.498 0.3494</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -4.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.57 -0.218 0.787</vector3>
                     <vector3 dictRef="g:coupling.g">-0.203 -0.078 0.281</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.19 -0.073 0.263</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</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">-0.0194 0.8582 0.5129 0.3561 -0.4734 0.8056 0.9342 0.1983 -0.2965</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -8.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.16 -0.113 0.273</vector3>
                     <vector3 dictRef="g:coupling.g">-0.057 -0.04 0.097</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.038 0.091</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</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">0.1003 0.9681 -0.2296 0.3449 0.1826 0.9207 0.9333 -0.1716 -0.3156</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -3.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.445 -0.184 0.63</vector3>
                     <vector3 dictRef="g:coupling.g">-0.159 -0.066 0.225</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.149 -0.062 0.21</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</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">-0.1433 0.8383 0.526 0.3395 -0.4576 0.8218 0.9296 0.2963 -0.219</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -3.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.479 -0.183 0.662</vector3>
                     <vector3 dictRef="g:coupling.g">-0.171 -0.065 0.236</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.16 -0.061 0.221</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</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">-0.1102 0.9682 0.2247 0.0338 -0.2223 0.9744 0.9933 0.1149 -0.0082</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.345 -0.194 0.539</vector3>
                     <vector3 dictRef="g:coupling.g">-0.123 -0.069 0.192</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.115 -0.065 0.18</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">-0.0665 0.712 0.699 0.7539 0.4948 -0.4322 0.6536 -0.4983 0.5697</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -7.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.155 -0.09 0.245</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.032 0.087</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.03 0.082</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</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">-0.161 0.7498 0.6418 0.703 0.5436 -0.4587 0.6928 -0.3774 0.6145</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -3.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.5 -0.168 0.668</vector3>
                     <vector3 dictRef="g:coupling.g">-0.178 -0.06 0.238</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.167 -0.056 0.223</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</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">-0.2405 0.0461 0.9695 0.584 0.8048 0.1066 0.7753 -0.5918 0.2205</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -3.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.451 -0.174 0.625</vector3>
                     <vector3 dictRef="g:coupling.g">-0.161 -0.062 0.223</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.15 -0.058 0.208</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</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">-0.2677 0.5407 0.7975 0.4743 0.7944 -0.3794 0.8387 -0.2767 0.4691</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.344 -0.188 0.532</vector3>
                     <vector3 dictRef="g:coupling.g">-0.123 -0.067 0.19</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.115 -0.063 0.178</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.34314093e-01 1.90646616e-01 1.74324191e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">6 6 1 1 7 7 6 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 5 1 1 6 6 1 1 1 6 1 1 1 6 1 1 1 53</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002337476 -0.003068392 -0.001268286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002290742 -0.002991006 -0.001226162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000238565 -0.000211659 -0.000235503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000235224 -0.000206350 -0.000232451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019258146 -0.005169952 -0.007576382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019163474 -0.005314826 -0.007682706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000148309 0.044429713 0.030917861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008118661 -0.002481884 -0.001344560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000945789 0.000746244 -0.000106185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000686299 0.001239651 0.001620448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000546075 0.000387596 -0.000235917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000270647 0.000352492 -0.000163047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000805820 0.000726277 -0.000602225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000497981 -0.000227921 0.000014758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000519165 -0.000599805 0.000348219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000207329 -0.000002608 0.000037648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000425157 0.000052232 0.000000714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000054628 0.000064123 0.000007410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008032859 -0.002485981 -0.001293923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000726306 0.001082178 0.001710000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000898724 0.000745059 -0.000096164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000757658 0.000834276 -0.000614982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000344172 -0.000274539 -0.000181487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000551511 0.000375531 -0.000226326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000272614 0.000346728 -0.000170990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000474429 -0.000617335 0.000342693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000376083 0.000065515 -0.000018122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000209804 -0.000001879 0.000033058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000049352 0.000069573 0.000004427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000046476 -0.048327855 -0.003445285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004507125 0.011579620 -0.004328608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004289180 0.011656036 -0.004412323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007497568 0.030372332 -0.026471833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022688230 0.001925124 0.020456451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001687349 -0.017539622 -0.012322413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004902608 0.016208871 -0.014626008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018903249 -0.004274877 0.009258245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007857769 -0.028088991 -0.008933778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014386498 0.008712245 0.013209620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016739062 -0.000082327 0.013364728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004746078 0.016605575 -0.014300092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020382864 -0.009811573 0.020275721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007655238 -0.015833938 -0.012330357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018363885 0.006204258 0.009091223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004261351 0.016402506 -0.014716931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004238102 -0.023570435 0.018469824</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048327855</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010895722</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7567</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7570</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7569</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7569</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7570</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7571</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7572</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7573</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7575</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7575</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7575</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7575</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7575</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7575</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7575</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <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">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1169.07788610162</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1169.07788973784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003636220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1169.07788996593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000228089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1169.07788997250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1169.07788997444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1169.07788997467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1169.07788997477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1169.07788997479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1169.07788997479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1169.07788997478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1169.07788997</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7574</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.747305336396e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.723240865125e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.540799304115e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1572864000 LenX=  1572404718 LenY=  1572180516</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="46">C C H H N N C C C C C H C H C H H H C C C C H C H C H H H B H H C C H H H C H H H C H H H I</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="46">13 13 1 1 14 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="46">-0.00427 -0.00441 -0.00050 -0.00049 0.05744 0.05758 -0.01816 -0.01156 0.00767 0.00503 -0.00234 -0.00036 -0.00282 -0.00024 0.00342 0.00020 0.00026 -0.00027 -0.01152 0.00498 0.00767 -0.00275 -0.00022 -0.00226 -0.00035 0.00334 0.00025 0.00020 -0.00026 0.04427 -0.00621 -0.00621 0.02122 -0.00142 0.00008 0.00057 0.00008 -0.00102 0.00011 0.00010 0.00074 -0.00118 0.00009 0.00010 0.00068 0.00007</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="46">-4.79495 -4.95832 -2.22523 -2.18050 18.55888 18.60374 -20.41212 -12.99780 8.61891 5.65964 -2.62886 -1.58776 -3.17549 -1.05374 3.84871 0.89759 1.14991 -1.19169 -12.94823 5.60078 8.61740 -3.08761 -1.00428 -2.53812 -1.56135 3.75037 1.13915 0.88129 -1.16134 63.50608 -27.76305 -27.76375 23.85375 -1.59496 0.36271 2.52585 0.36314 -1.14895 0.48086 0.45015 3.32292 -1.32319 0.40672 0.44713 3.05422 0.06579</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="46">-1.71096 -1.76925 -0.79402 -0.77805 6.62227 6.63828 -7.28355 -4.63794 3.07544 2.01950 -0.93804 -0.56655 -1.13310 -0.37600 1.37332 0.32028 0.41032 -0.42523 -4.62025 1.99850 3.07490 -1.10174 -0.35835 -0.90567 -0.55713 1.33823 0.40648 0.31447 -0.41440 22.66055 -9.90655 -9.90680 8.51161 -0.56912 0.12943 0.90129 0.12958 -0.40998 0.17158 0.16063 1.18570 -0.47215 0.14513 0.15955 1.08982 0.02347</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="46">-1.59942 -1.65392 -0.74226 -0.72733 6.19057 6.20554 -6.80875 -4.33560 2.87496 1.88785 -0.87689 -0.52962 -1.05923 -0.35149 1.28379 0.29941 0.38357 -0.39751 -4.31906 1.86822 2.87445 -1.02992 -0.33499 -0.84663 -0.52081 1.25099 0.37998 0.29397 -0.38738 21.18335 -9.26076 -9.26099 7.95675 -0.53202 0.12099 0.84253 0.12113 -0.38325 0.16040 0.15015 1.10841 -0.44137 0.13567 0.14915 1.01878 0.02194</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="46">0.018865 0.018379 -0.001346 -0.001216 0.237393 0.237571 0.091589 0.001793 -0.010690 -0.005072 0.003254 0.001486 0.002889 -0.000246 -0.009556 -0.000372 -0.000738 -0.001724 0.001844 -0.004549 -0.010028 0.002750 -0.000409 0.003175 0.001634 -0.009480 -0.000766 -0.000354 -0.001722 0.181790 -0.001398 -0.000904 0.038338 0.000125 0.000434 0.000344 0.000445 0.001148 0.000803 0.000592 0.000937 0.000436 0.000387 0.000591 0.000638 -0.005042</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="46">-0.015934 -0.015609 -0.000345 -0.000478 -0.215971 -0.216577 -0.083499 0.014692 -0.001647 -0.006286 0.006422 0.000695 0.006383 0.003832 -0.006756 0.001246 0.001821 0.002221 0.014478 -0.006116 -0.001753 0.006285 0.003932 0.006290 0.000564 -0.006480 0.001844 0.001228 0.002220 -0.122856 0.006996 0.006313 -0.024854 -0.000889 -0.001067 -0.000641 -0.000366 -0.000391 -0.000813 0.000091 -0.000447 0.000618 0.000318 0.000117 -0.000025 0.003237</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="46">-0.002932 -0.002770 0.001691 0.001694 -0.021422 -0.020993 -0.008090 -0.016485 0.012336 0.011358 -0.009675 -0.002180 -0.009272 -0.003586 0.016312 -0.000874 -0.001084 -0.000497 -0.016322 0.010665 0.011781 -0.009035 -0.003524 -0.009465 -0.002198 0.015960 -0.001078 -0.000874 -0.000498 -0.058934 -0.005598 -0.005409 -0.013484 0.000764 0.000632 0.000296 -0.000079 -0.000757 0.000011 -0.000683 -0.000490 -0.001054 -0.000705 -0.000707 -0.000613 0.001805</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="46">-0.001527 0.000463 -0.002186 0.002189 -0.010084 -0.002928 -0.002611 -0.000942 -0.005631 0.000178 -0.000491 -0.002464 0.000453 0.002925 0.000987 -0.000231 0.000702 0.000503 0.001266 -0.000229 0.006038 -0.000398 -0.002815 0.000566 0.002473 -0.000844 -0.000640 0.000293 -0.000380 -0.004237 -0.008551 0.008753 -0.000215 0.000154 -0.000071 0.000110 0.000244 0.001087 0.000215 0.000708 0.000436 -0.001164 -0.000474 -0.000680 -0.000561 0.000067</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="46">0.011981 0.011500 -0.002754 -0.002876 0.294995 0.295633 0.102223 -0.006395 -0.005220 -0.011588 -0.001518 -0.000974 -0.000631 0.001064 0.005594 -0.000120 -0.000065 0.000099 -0.006028 -0.011883 -0.005759 -0.000408 0.001031 -0.001296 -0.000967 0.005111 -0.000062 -0.000111 0.000093 0.126151 0.002364 0.001730 0.026634 0.000699 0.000559 0.000632 0.000549 -0.000673 -0.000554 0.000008 -0.000039 0.000324 0.000496 -0.000049 0.000371 -0.003824</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="46">0.000423 -0.000756 0.003856 -0.003730 -0.002150 -0.006312 -0.001491 -0.003133 0.012073 0.006484 -0.002207 0.000688 -0.002145 0.002172 0.004142 -0.000045 -0.000086 -0.000311 0.003255 -0.006000 -0.011737 0.002062 -0.002237 0.002155 -0.000645 -0.004213 0.000075 0.000045 0.000296 -0.001736 0.019883 -0.020022 -0.000036 0.000605 -0.000022 0.000301 0.000787 -0.000528 -0.000291 -0.000400 -0.000192 -0.000305 -0.000486 0.000423 -0.000133 0.000065</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">0.0788 0.9915 -0.1035 -0.3968 0.1264 0.9092 0.9145 -0.0305 0.4034</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0161 -0.0081 0.0242</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.16 -1.087 3.248</vector3>
                     <vector3 dictRef="g:coupling.g">-0.771 -0.388 1.159</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.721 -0.363 1.083</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">-0.0472 0.9939 0.1 -0.3991 -0.1106 0.9102 0.9157 0.0031 0.4019</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0157 -0.0077 0.0234</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.108 -1.036 3.144</vector3>
                     <vector3 dictRef="g:coupling.g">-0.752 -0.37 1.122</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.703 -0.346 1.049</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">0.1188 0.8175 -0.5636 0.9004 0.1506 0.4082 -0.4186 0.5559 0.7181</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.003 0.0063</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.772 -1.58 3.352</vector3>
                     <vector3 dictRef="g:coupling.g">-0.632 -0.564 1.196</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.591 -0.527 1.118</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</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">-0.0652 0.816 0.5744 0.8976 -0.2035 0.3911 -0.436 -0.5411 0.7191</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.003 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.749 -1.582 3.331</vector3>
                     <vector3 dictRef="g:coupling.g">-0.624 -0.564 1.189</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.584 -0.528 1.111</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</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">0.3434 0.7924 -0.5042 -0.4258 0.6098 0.6684 0.8371 -0.0149 0.5468</matrix>
                     <vector3 dictRef="g:coupling.au">-0.219 -0.2113 0.4303</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.445 -8.149 16.594</vector3>
                     <vector3 dictRef="g:coupling.g">-3.013 -2.908 5.921</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.817 -2.718 5.535</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</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">-0.3194 0.804 0.5015 -0.4447 -0.5945 0.6699 0.8368 -0.0091 0.5474</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2194 -0.2117 0.431</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.46 -8.163 16.623</vector3>
                     <vector3 dictRef="g:coupling.g">-3.019 -2.913 5.931</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.822 -2.723 5.545</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">0.0161 0.9999 -0.0021 -0.5298 0.0103 0.848 0.8479 -0.0126 0.5299</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0835 -0.072 0.1555</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.21 -9.658 20.868</vector3>
                     <vector3 dictRef="g:coupling.g">-4.0 -3.446 7.446</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.739 -3.222 6.961</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</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">0.299 0.0971 0.9493 0.9539 -0.0038 -0.3 -0.0255 0.9953 -0.0938</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0188 0.0038 0.015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.525 0.511 2.014</vector3>
                     <vector3 dictRef="g:coupling.g">-0.901 0.182 0.719</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.842 0.17 0.672</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</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">0.886 0.4623 -0.0372 -0.4046 0.7314 -0.549 -0.2266 0.5014 0.835</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0134 -0.0076 0.021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.799 -1.019 2.818</vector3>
                     <vector3 dictRef="g:coupling.g">-0.642 -0.364 1.006</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.6 -0.34 0.94</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</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">0.7257 -0.4934 0.4795 0.5401 0.8403 0.0472 -0.4262 0.2247 0.8763</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0128 -0.0058 0.0187</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.724 -0.779 2.504</vector3>
                     <vector3 dictRef="g:coupling.g">-0.615 -0.278 0.893</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.575 -0.26 0.835</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</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">0.1163 0.1345 0.9841 0.9896 0.0687 -0.1263 -0.0846 0.9885 -0.1251</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0102 0.0034 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.363 0.458 0.905</vector3>
                     <vector3 dictRef="g:coupling.g">-0.486 0.163 0.323</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.455 0.153 0.302</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</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">0.2137 -0.0464 0.9758 0.6269 0.7725 -0.1006 0.7492 -0.6333 -0.1942</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0014 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.295 -0.744 2.038</vector3>
                     <vector3 dictRef="g:coupling.g">-0.462 -0.265 0.727</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.432 -0.248 0.68</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</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">0.0453 0.1317 0.9902 0.9895 -0.1424 -0.0264 0.1375 0.981 -0.1368</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0096 0.0028 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.286 0.381 0.905</vector3>
                     <vector3 dictRef="g:coupling.g">-0.459 0.136 0.323</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.429 0.127 0.302</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</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">-0.0914 -0.2288 0.9692 0.89 -0.4554 -0.0236 0.4467 0.8604 0.2453</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -0.0018 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.24 -0.945 3.185</vector3>
                     <vector3 dictRef="g:coupling.g">-0.799 -0.337 1.137</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.747 -0.315 1.063</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</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">0.9797 -0.0382 -0.1969 0.0038 0.985 -0.1724 0.2005 0.1682 0.9651</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0107 -0.0075 0.0182</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.438 -1.003 2.442</vector3>
                     <vector3 dictRef="g:coupling.g">-0.513 -0.358 0.871</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.48 -0.335 0.814</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">0.2385 0.046 0.9701 0.9613 0.1304 -0.2425 -0.1377 0.9904 -0.0132</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -4.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.483 -0.199 0.682</vector3>
                     <vector3 dictRef="g:coupling.g">-0.173 -0.071 0.243</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.161 -0.066 0.228</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">0.2289 -0.0265 0.9731 0.9412 -0.2491 -0.2282 0.2485 0.9681 -0.0321</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.585 -0.484 1.069</vector3>
                     <vector3 dictRef="g:coupling.g">-0.209 -0.173 0.382</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.195 -0.162 0.357</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">0.9856 -0.1315 -0.1062 0.1186 0.0905 0.9888 0.1204 0.9872 -0.1048</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -5.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.961 -0.274 1.236</vector3>
                     <vector3 dictRef="g:coupling.g">-0.343 -0.098 0.441</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.321 -0.091 0.412</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">0.2884 -0.105 0.9517 0.956 -0.0239 -0.2923 0.0534 0.9942 0.0935</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0185 0.0037 0.0149</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.484 0.491 1.993</vector3>
                     <vector3 dictRef="g:coupling.g">-0.886 0.175 0.711</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.828 0.164 0.665</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">0.7302 0.4733 0.4926 -0.5141 0.8556 -0.0601 -0.45 -0.2094 0.8682</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0127 -0.0056 0.0183</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.706 -0.746 2.452</vector3>
                     <vector3 dictRef="g:coupling.g">-0.609 -0.266 0.875</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.569 -0.249 0.818</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</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">0.8723 -0.4882 -0.0282 0.4179 0.7143 0.5613 -0.2538 -0.5014 0.8271</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0132 -0.0074 0.0207</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.774 -0.999 2.773</vector3>
                     <vector3 dictRef="g:coupling.g">-0.633 -0.356 0.989</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.592 -0.333 0.925</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</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">0.0292 -0.1302 0.9911 0.9929 0.1183 -0.0138 -0.1154 0.9844 0.1328</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0093 0.0027 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.25 0.363 0.887</vector3>
                     <vector3 dictRef="g:coupling.g">-0.446 0.13 0.316</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.417 0.121 0.296</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</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">-0.0881 0.2367 0.9676 0.9008 0.4336 -0.0241 -0.4253 0.8694 -0.2515</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -0.0018 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.222 -0.956 3.178</vector3>
                     <vector3 dictRef="g:coupling.g">-0.793 -0.341 1.134</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.741 -0.319 1.06</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.1036 -0.1348 0.9854 0.9879 -0.1013 -0.1177 0.1157 0.9857 0.1227</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0099 0.0033 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.328 0.439 0.889</vector3>
                     <vector3 dictRef="g:coupling.g">-0.474 0.157 0.317</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.443 0.146 0.297</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</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">0.2099 0.037 0.977 -0.6067 0.7886 0.1004 0.7667 0.6138 -0.188</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0014 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.297 -0.758 2.055</vector3>
                     <vector3 dictRef="g:coupling.g">-0.463 -0.27 0.733</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.433 -0.253 0.685</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">0.982 0.0088 -0.1885 0.0244 0.9846 0.1734 0.1871 -0.1749 0.9666</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0105 -0.0072 0.0177</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.405 -0.972 2.377</vector3>
                     <vector3 dictRef="g:coupling.g">-0.501 -0.347 0.848</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.469 -0.324 0.793</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</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">0.2388 0.0273 0.9707 0.9444 0.2263 -0.2387 -0.2262 0.9737 0.0283</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.582 -0.482 1.064</vector3>
                     <vector3 dictRef="g:coupling.g">-0.208 -0.172 0.38</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.194 -0.161 0.355</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</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">0.2245 -0.0515 0.9731 0.9585 -0.1685 -0.2301 0.1758 0.9844 0.0115</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -4.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.481 -0.202 0.683</vector3>
                     <vector3 dictRef="g:coupling.g">-0.172 -0.072 0.244</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.161 -0.067 0.228</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">0.9902 0.1015 -0.0962 0.1057 -0.0926 0.9901 -0.0916 0.9905 0.1024</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -5.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.945 -0.275 1.22</vector3>
                     <vector3 dictRef="g:coupling.g">-0.337 -0.098 0.435</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.315 -0.092 0.407</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</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">0.0146 0.9999 -0.0016 -0.3934 0.0072 0.9193 0.9192 -0.0128 0.3935</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1229 -0.1129 0.2358</vector3>
                     <vector3 dictRef="g:coupling.mhz">-21.045 -19.335 40.38</vector3>
                     <vector3 dictRef="g:coupling.g">-7.509 -6.899 14.409</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.02 -6.45 13.469</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</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">-0.322 -0.5913 0.7394 0.9181 -0.0043 0.3964 -0.2312 0.8065 0.5442</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0225 -3.0E-4 0.0229</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.019 -0.18 12.199</vector3>
                     <vector3 dictRef="g:coupling.g">-4.289 -0.064 4.353</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.009 -0.06 4.069</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</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">-0.3035 0.6039 0.7371 0.9185 -0.0203 0.3948 0.2534 0.7968 -0.5485</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0225 -4.0E-4 0.0229</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.018 -0.189 12.207</vector3>
                     <vector3 dictRef="g:coupling.g">-4.288 -0.067 4.356</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.009 -0.063 4.072</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</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">0.1337 0.9414 -0.3097 -0.3653 0.3374 0.8676 0.9212 -0.0028 0.389</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0249 -0.0247 0.0496</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.338 -3.316 6.654</vector3>
                     <vector3 dictRef="g:coupling.g">-1.191 -1.183 2.374</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.113 -1.106 2.22</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</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">0.0728 0.9398 -0.3338 0.8647 -0.2263 -0.4484 0.497 0.256 0.8291</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -3.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.147 -0.037 0.184</vector3>
                     <vector3 dictRef="g:coupling.g">-0.052 -0.013 0.066</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.049 -0.012 0.061</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</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">0.0484 0.9988 -0.003 0.7642 -0.0389 -0.6438 0.6432 -0.0289 0.7652</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.0 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.571 -0.018 0.589</vector3>
                     <vector3 dictRef="g:coupling.g">-0.204 -0.006 0.21</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.19 -0.006 0.196</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</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">0.1003 0.937 -0.3346 0.7107 -0.3028 -0.635 0.6963 0.1741 0.6963</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -3.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.393 -0.142 0.535</vector3>
                     <vector3 dictRef="g:coupling.g">-0.14 -0.051 0.191</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.131 -0.047 0.179</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</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">0.127 0.7319 -0.6694 0.7329 -0.524 -0.4339 0.6684 0.4355 0.603</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -1.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.557 -0.029 0.586</vector3>
                     <vector3 dictRef="g:coupling.g">-0.199 -0.01 0.209</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.186 -0.01 0.196</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</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">-0.0964 0.6628 0.7426 0.5322 -0.5961 0.6012 0.8411 0.4531 -0.2952</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -8.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.153 -0.111 0.264</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.04 0.094</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.037 0.088</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</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">-0.0271 0.9573 0.2878 0.4954 -0.2372 0.8356 0.8682 0.1652 -0.4678</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -2.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.484 -0.126 0.609</vector3>
                     <vector3 dictRef="g:coupling.g">-0.173 -0.045 0.217</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.161 -0.042 0.203</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</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">-0.2358 0.495 0.8363 -0.5611 0.6333 -0.5331 0.7935 0.5949 -0.1284</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -2.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.492 -0.107 0.598</vector3>
                     <vector3 dictRef="g:coupling.g">-0.175 -0.038 0.213</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.164 -0.036 0.2</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</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">-0.1858 0.7585 0.6247 0.2216 -0.587 0.7787 0.9573 0.2831 -0.059</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.38 -0.19 0.57</vector3>
                     <vector3 dictRef="g:coupling.g">-0.136 -0.068 0.204</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.127 -0.064 0.19</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">-0.1508 0.0718 0.986 0.7248 0.6862 0.0609 -0.6722 0.7238 -0.1555</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -6.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.151 -0.086 0.237</vector3>
                     <vector3 dictRef="g:coupling.g">-0.054 -0.031 0.084</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.05 -0.029 0.079</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</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">-0.2497 0.2598 0.9328 0.6897 0.7239 -0.017 0.6797 -0.6391 0.3599</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -1.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.519 -0.065 0.584</vector3>
                     <vector3 dictRef="g:coupling.g">-0.185 -0.023 0.209</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.173 -0.022 0.195</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</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">-0.1824 -0.4691 0.8641 0.5925 0.6489 0.4773 0.7846 -0.5991 -0.1596</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -2.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.494 -0.103 0.598</vector3>
                     <vector3 dictRef="g:coupling.g">-0.176 -0.037 0.213</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.165 -0.034 0.199</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</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">-0.2807 -0.0436 0.9588 0.4434 0.8801 0.1698 0.8512 -0.4728 0.2277</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -3.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.382 -0.178 0.56</vector3>
                     <vector3 dictRef="g:coupling.g">-0.136 -0.063 0.2</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.127 -0.059 0.187</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT53614.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-07-13T14:46:33.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-14.50720 -14.50713 -10.35489 -10.34850 -10.34845 -10.34620 -10.34196 -10.34130 -10.31064 -10.31057 -10.30905 -10.30900 -10.30658 -10.30652 -10.30616 -10.30609 -10.30464 -10.30453 -10.30070 -10.30062 -10.30003 -6.93539 -6.79633 -4.95704 -4.94312 -4.94282 -1.99078 -1.98676 -1.98649 -1.97467 -1.97467 -1.13606 -1.04161 -0.96210 -0.94565 -0.92170 -0.88237 -0.85279 -0.84597 -0.84068 -0.83086 -0.78699 -0.78664 -0.76223 -0.75814 -0.73111 -0.70580 -0.70027 -0.67846 -0.67626 -0.65363 -0.62927 -0.61886 -0.58939 -0.57644 -0.56731 -0.56063 -0.55651 -0.54611 -0.54425 -0.53885 -0.53544 -0.53527 -0.52721 -0.52278 -0.51671 -0.51273 -0.50747 -0.48123 -0.48089 -0.47150 -0.46484 -0.45586 -0.45047 -0.44694 -0.44079 -0.43365 -0.43035 -0.43025 -0.41794 -0.40689 -0.37705 -0.37611 -0.35312 -0.33783 -0.33604 -0.33387 -0.32112 -0.31827 -0.31697 -0.19784</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="358">0.03645 0.05336 0.05567 0.05677 0.05720 0.09754 0.12223 0.14100 0.14324 0.14494 0.15908 0.17773 0.18060 0.18621 0.18823 0.18973 0.19041 0.19561 0.19842 0.20496 0.20769 0.21813 0.22221 0.22585 0.22664 0.22922 0.23340 0.24065 0.24389 0.24521 0.24764 0.26426 0.26720 0.26909 0.27442 0.29360 0.29726 0.30747 0.31819 0.32359 0.33419 0.35273 0.35356 0.36116 0.36462 0.37786 0.38267 0.38416 0.39422 0.40562 0.41081 0.42747 0.43314 0.43540 0.44115 0.44821 0.45251 0.45706 0.46152 0.46351 0.47032 0.47565 0.48370 0.48807 0.50068 0.50079 0.50539 0.52182 0.52250 0.53251 0.53818 0.54381 0.55029 0.55269 0.56342 0.56726 0.57176 0.57247 0.57540 0.58158 0.58310 0.58520 0.59257 0.60249 0.61109 0.61836 0.61985 0.63004 0.64315 0.65491 0.65882 0.66925 0.66978 0.67200 0.68884 0.69539 0.69798 0.70020 0.70379 0.71387 0.71580 0.71935 0.72076 0.72420 0.72776 0.73170 0.73494 0.73778 0.73818 0.74316 0.74544 0.74958 0.75089 0.77083 0.77176 0.77576 0.77728 0.77984 0.78485 0.78569 0.78839 0.79184 0.79734 0.79799 0.80747 0.80776 0.81461 0.81550 0.81821 0.83623 0.83968 0.84138 0.84229 0.85575 0.86448 0.87025 0.87307 0.87392 0.88670 0.89372 0.90376 0.91539 0.92174 0.92457 0.93033 0.96127 0.97307 0.98491 1.00171 1.00418 1.02142 1.03441 1.06618 1.07994 1.08666 1.10604 1.11484 1.12046 1.12844 1.16404 1.16712 1.17069 1.17433 1.19246 1.21489 1.23228 1.23251 1.25957 1.26803 1.27256 1.28432 1.29576 1.30094 1.32000 1.32015 1.33191 1.33326 1.34187 1.34577 1.34694 1.36989 1.37787 1.37836 1.38090 1.38434 1.41070 1.41849 1.42494 1.47941 1.50542 1.54165 1.54347 1.56742 1.57332 1.60285 1.60311 1.61585 1.61666 1.61810 1.65982 1.65986 1.66799 1.67186 1.69037 1.70513 1.71345 1.72971 1.75539 1.75605 1.76091 1.76312 1.76918 1.78290 1.79415 1.79982 1.81993 1.83307 1.83473 1.83538 1.83778 1.84141 1.84209 1.84647 1.84706 1.86256 1.86862 1.87117 1.87306 1.87352 1.88547 1.88814 1.88848 1.89883 1.90430 1.91030 1.91222 1.92236 1.92413 1.92931 1.93611 1.95009 1.96091 1.96322 1.99194 1.99213 1.99295 2.00148 2.00205 2.00502 2.02749 2.02819 2.03300 2.05959 2.06213 2.06519 2.07035 2.07227 2.07479 2.07681 2.09482 2.11102 2.12207 2.16687 2.17336 2.19741 2.19990 2.20592 2.22590 2.22966 2.23111 2.23194 2.23252 2.24077 2.25052 2.27023 2.27160 2.27410 2.27518 2.33975 2.34326 2.35292 2.36263 2.36430 2.37131 2.38273 2.38994 2.39745 2.40296 2.41538 2.42634 2.42890 2.43468 2.43699 2.46333 2.46514 2.46665 2.49334 2.52395 2.54453 2.55769 2.59664 2.60227 2.61412 2.61452 2.65034 2.65598 2.66266 2.67649 2.68746 2.70364 2.70391 2.71284 2.71801 2.72864 2.72912 2.74355 2.78963 2.79376 2.80195 2.80367 2.81416 2.82101 2.82193 2.82664 2.84314 2.91239 2.93818 2.93905 2.95762 2.95907 2.96787 2.97035 2.97472 2.98115 2.98904 3.00124 3.01083 3.01217 3.03020 3.05392 3.10316 3.13171 3.13205 3.16069 3.16888 3.21450 3.23675 3.29470 3.36873 3.43814 3.51107 3.58494 3.76037 3.76242 18.95704 19.11048 19.68543 56.74757</array>
                     <array dataType="xsd:double" dictRef="g:betaocc" size="90">-14.50373 -14.50366 -10.35425 -10.34883 -10.34878 -10.34516 -10.34180 -10.34115 -10.31036 -10.31029 -10.30915 -10.30911 -10.30661 -10.30657 -10.30603 -10.30594 -10.30436 -10.30425 -10.30072 -10.30064 -10.30005 -6.93536 -6.79327 -4.95715 -4.94304 -4.94275 -1.99079 -1.98679 -1.98651 -1.97458 -1.97458 -1.13051 -1.03527 -0.96166 -0.94448 -0.92077 -0.88042 -0.85102 -0.84559 -0.83918 -0.82989 -0.78687 -0.78652 -0.76179 -0.75507 -0.72983 -0.70493 -0.69963 -0.67727 -0.66970 -0.65163 -0.62834 -0.61798 -0.58860 -0.56889 -0.56598 -0.55490 -0.55216 -0.54499 -0.53828 -0.53655 -0.53519 -0.53501 -0.52446 -0.52217 -0.51503 -0.51246 -0.50491 -0.48104 -0.48068 -0.46922 -0.46375 -0.45585 -0.44989 -0.44635 -0.43819 -0.43305 -0.43005 -0.42995 -0.41194 -0.39299 -0.37350 -0.37204 -0.34570 -0.33677 -0.33492 -0.32203 -0.31811 -0.31531 -0.31473</array>
                     <array dataType="xsd:double" dictRef="g:betavirt" size="359">0.00368 0.04258 0.05453 0.05652 0.05790 0.07168 0.10391 0.12267 0.14339 0.14530 0.15940 0.16899 0.17789 0.18098 0.18639 0.18828 0.18986 0.19070 0.19604 0.19868 0.20528 0.20794 0.22022 0.22312 0.22652 0.22739 0.22985 0.23372 0.24094 0.24546 0.24660 0.24816 0.26625 0.26848 0.27335 0.27562 0.29411 0.29826 0.30944 0.32027 0.32802 0.33512 0.35321 0.35461 0.36223 0.36473 0.37790 0.38349 0.38500 0.39497 0.40643 0.41173 0.42756 0.43353 0.43589 0.44191 0.44880 0.45426 0.45855 0.46251 0.46675 0.47402 0.47560 0.48578 0.49720 0.50148 0.50181 0.50599 0.52304 0.52346 0.53297 0.53909 0.54415 0.55113 0.55476 0.56503 0.56839 0.57235 0.57265 0.57604 0.58319 0.58362 0.58667 0.59534 0.60320 0.61212 0.61915 0.62091 0.63040 0.64338 0.65531 0.65994 0.66980 0.67009 0.67235 0.69083 0.69626 0.69892 0.70103 0.70503 0.71529 0.71593 0.71973 0.72236 0.72479 0.72815 0.73319 0.73592 0.73825 0.73906 0.74348 0.74610 0.74990 0.75210 0.77142 0.77220 0.77610 0.77788 0.78129 0.78520 0.78600 0.78884 0.79243 0.79797 0.79882 0.80759 0.80795 0.81470 0.81578 0.81876 0.83671 0.84007 0.84210 0.84233 0.85896 0.86648 0.87076 0.87396 0.87838 0.88692 0.89703 0.90547 0.91722 0.92249 0.92918 0.93258 0.96486 0.97709 0.98547 1.00279 1.00586 1.02340 1.03630 1.06803 1.08263 1.08721 1.11608 1.11912 1.12256 1.13595 1.16483 1.16741 1.17272 1.17675 1.19674 1.22734 1.23263 1.23289 1.26338 1.26995 1.27456 1.28496 1.29871 1.30245 1.32058 1.32106 1.33319 1.33390 1.34187 1.34681 1.34884 1.37048 1.37851 1.37910 1.38145 1.38471 1.41396 1.41946 1.42651 1.48222 1.51668 1.54284 1.54390 1.57389 1.58725 1.60333 1.60385 1.61599 1.61675 1.61819 1.66037 1.66039 1.67319 1.67415 1.69211 1.70554 1.71425 1.73035 1.75593 1.75662 1.76202 1.76459 1.77164 1.78350 1.79474 1.80023 1.82067 1.83351 1.83531 1.83597 1.83825 1.84187 1.84260 1.84705 1.84770 1.86310 1.86930 1.87272 1.87390 1.87455 1.88657 1.88826 1.88858 1.90080 1.90517 1.91057 1.91242 1.92241 1.92529 1.92989 1.93703 1.95437 1.96245 1.96451 1.99220 1.99232 1.99948 2.00229 2.00595 2.00737 2.02816 2.02903 2.03466 2.06258 2.06414 2.06561 2.07079 2.07270 2.07568 2.07885 2.09900 2.11175 2.12304 2.16763 2.17881 2.19762 2.20100 2.20672 2.22623 2.23001 2.23162 2.23239 2.23296 2.24112 2.25152 2.27103 2.27283 2.27466 2.27581 2.34118 2.34513 2.35458 2.36483 2.36561 2.37189 2.38346 2.39043 2.39844 2.40419 2.41593 2.42678 2.42910 2.43517 2.43738 2.46493 2.46531 2.46723 2.49535 2.52398 2.54822 2.56361 2.60020 2.60319 2.61461 2.61500 2.65222 2.65822 2.66317 2.67777 2.68971 2.70380 2.70408 2.71536 2.71883 2.72998 2.73053 2.74638 2.78993 2.79950 2.80243 2.80468 2.81434 2.82157 2.82681 2.82715 2.84573 2.91993 2.93853 2.93941 2.95917 2.96025 2.96937 2.97043 2.97507 2.98366 2.99304 3.00353 3.01103 3.01237 3.03027 3.05788 3.10429 3.13187 3.13221 3.16209 3.16994 3.21501 3.23721 3.29550 3.37034 3.44068 3.51342 3.58609 3.76094 3.76294 18.95717 19.11061 19.68506 56.74759</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.43152653e-02 4.70042211e-03 1.57680589e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0618 0.0119 4.0078</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0083</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-131.8407 -140.2956 -166.3794</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0192 -5.6749 0.0831</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.3312 5.8763 -20.2075 -0.0192 -5.6749 0.0831</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">122.8997 -0.0138 18.8981 2.4594 -1.7837 35.0444 46.6398 -1.4689 -24.0503 -0.7650</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6830.8537 -6324.1240 -849.4384 -3.2180 -94.0487 0.1482 1.1789 -109.7189 0.7095 -2193.4099 -1353.9209 -1410.0423 4.9560 -5.3678 -5.6083</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:occupiedorbs">
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               <property dictRef="cc:occupiedorbs">
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               <property dictRef="cc:occupiedorbs">
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               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="90">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1169.07789</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2">0.757428</scalar>
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.3190946,10.9868958,-15.3059904,0.2417946,1.0014526,-3.0147182</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C19H23B1I1N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0839667 -0.3996296 -1.5232124</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000060625 0.000000519 -0.000021416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003488 -0.000004125 -0.000000314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001868 0.000003535 0.000001408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001006 -0.000000552 0.000003008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001427 0.000001599 0.000001640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000003251 0.000001321 0.000006975</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  </atom>
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                        x3="-0.54564127"
                        y3="-2.23788657"
                        z3="-1.22595498"/>
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                        y3="-0.97653394"
                        z3="0.06973253"/>
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                        x3="3.35870886"
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                        z3="0.46483766"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.03823118"
                        y3="0.32055163"
                        z3="-0.02488626"/>
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                        x3="4.69917096"
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                        z3="0.7564471"/>
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                        id="a12"
                        x3="2.94549965"
                        y3="-3.03585481"
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                        x3="4.37428763"
                        y3="0.55783522"
                        z3="0.28266863"/>
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                        x3="2.38405702"
                        y3="1.13415257"
                        z3="-0.3402037"/>
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                        x3="5.20932681"
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                        x3="0.10488369"
                        y3="3.20078506"
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               <bondArray>
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                  <bond atomRefs2="a1 a2" order="S"/>
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                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
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                  <bond atomRefs2="a8 a10" order="S"/>
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                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
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                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
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                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">393.9321699999999</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H14BN2.C4H9I/c16-15-17(13-7-3-1-4-8-13)11-12-18(15)14-9-5-2-6-10-14;1-4(2,3)5/h1-12H,16H2;1-3H3">
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      </module>
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-NODO02</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">BPR</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">coments</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
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            </parameterList>
         </module>
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               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H23BIN2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#P</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">UwB97XD/def2SVP</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="2">
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                        y3="-2.237887"
                        z3="-1.225955">
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                        y3="-2.828188"
                        z3="-1.695892">
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                        id="a4"
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                        y3="-2.826246"
                        z3="-1.840336">
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                  </atom>
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                        id="a5"
                        x3="1.178424"
                        y3="-1.247748"
                        z3="-0.265551">
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                  </atom>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.009277"
                        y3="-1.246212"
                        z3="-0.380397">
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                  </atom>
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                        id="a7"
                        x3="0.05399"
                        y3="-0.621516"
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                  </atom>
                  <atom elementType="C"
                        id="a8"
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                        y3="-0.976534"
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                        <scalar dataType="xsd:integer">0</scalar>
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                        x3="3.358709"
                        y3="-2.029154"
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                        <scalar dataType="xsd:integer">0</scalar>
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                        id="a10"
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                        z3="-0.024886">
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                        id="a11"
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                        y3="-1.784551"
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
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                        id="a12"
                        x3="2.9455"
                        y3="-3.035855"
                        z3="0.556427">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
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                        id="a13"
                        x3="4.374288"
                        y3="0.557835"
                        z3="0.282669">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a14"
                        x3="2.384057"
                        y3="1.134153"
                        z3="-0.340204">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a15"
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                        y3="-0.49066"
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                     </property>
                  </atom>
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                        id="a17"
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                  </atom>
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                        x3="-2.387767"
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                        id="a20"
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                        id="a21"
                        x3="-3.255479"
                        y3="-2.01837"
                        z3="0.127491">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.240406"
                        y3="0.568634"
                        z3="-0.182945">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.194933"
                        y3="1.135332"
                        z3="-0.602667">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.618282"
                        y3="-1.768797"
                        z3="0.276869">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.856192"
                        y3="-3.024715"
                        z3="0.270392">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.113468"
                        y3="-0.474933"
                        z3="0.12662">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.621302"
                        y3="1.584707"
                        z3="-0.30447">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.29316"
                        y3="-2.590339"
                        z3="0.525999">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.180152"
                        y3="-0.27843"
                        z3="0.252463">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a30"
                        x3="-0.004783"
                        y3="0.395976"
                        z3="1.378749">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.080314"
                        y3="0.778118"
                        z3="1.772713">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="1.021979"
                        y3="0.777967"
                        z3="1.886219">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a33"
                        x3="0.207732"
                        y3="4.91436"
                        z3="-2.119775">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a34"
                        x3="0.825056"
                        y3="4.407868"
                        z3="-3.418647">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="0.217814"
                        y3="3.613272"
                        z3="-3.875448">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="0.886005"
                        y3="5.245254"
                        z3="-4.135593">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="1.842153"
                        y3="4.02067"
                        z3="-3.262221">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a38"
                        x3="1.077037"
                        y3="5.988033"
                        z3="-1.474633">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="0.652306"
                        y3="6.338601"
                        z3="-0.523137">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="2.098075"
                        y3="5.626344"
                        z3="-1.286205">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="1.142726"
                        y3="6.852574"
                        z3="-2.158137">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a42"
                        x3="-1.215884"
                        y3="5.413583"
                        z3="-2.341106">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.855964"
                        y3="4.635857"
                        z3="-2.782042">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.678216"
                        y3="5.754224"
                        z3="-1.403562">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.190081"
                        y3="6.268926"
                        z3="-3.038678">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="I"
                        id="a46"
                        x3="0.104884"
                        y3="3.200785"
                        z3="-0.712338">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
               </bondArray>
               <formula concise="C19H23BIN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">393.9321699999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H14BN2.C4H9I/c16-15-17(13-7-3-1-4-8-13)11-12-18(15)14-9-5-2-6-10-14;1-4(2,3)5/h1-12H,16H2;1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,26,11,13,22,24,9,10,20,21,1,2,8,19,7,30,5,6;34,38,42,33,46/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3;/rA:46nC3C3HHNNC3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHBHHCCHHHCHHHCHHHI/rB:s1;s1;s2;s1;s2;s5s6;s5;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s6;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s7;s30;s30;;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;s33;/rC:.8042,-2.2389,-1.1551;-.5456,-2.2379,-1.226;1.5384,-2.8282,-1.6959;-1.2203,-2.8262,-1.8403;1.1784,-1.2477,-.2656;-1.0093,-1.2462,-.3804;.054,-.6215,.2672;2.5297,-.9765,.0697;3.3587,-2.0292,.4648;3.0382,.3206,-.0249;4.6992,-1.7846,.7564;2.9455,-3.0359,.5564;4.3743,.5578,.2827;2.3841,1.1342,-.3402;5.2093,-.4907,.6705;5.3433,-2.6102,1.0661;4.7673,1.574,.2109;6.2576,-.298,.9075;-2.3878,-.9707,-.1896;-2.8804,.3261,-.3487;-3.2555,-2.0184,.1275;-4.2404,.5686,-.1829;-2.1949,1.1353,-.6027;-4.6183,-1.7688,.2769;-2.8562,-3.0247,.2704;-5.1135,-.4749,.1266;-4.6213,1.5847,-.3045;-5.2932,-2.5903,.526;-6.1802,-.2784,.2525;-.0048,.396,1.3787;-1.0803,.7781,1.7727;1.022,.778,1.8862;.2077,4.9144,-2.1198;.8251,4.4079,-3.4186;.2178,3.6133,-3.8754;.886,5.2453,-4.1356;1.8422,4.0207,-3.2622;1.077,5.988,-1.4746;.6523,6.3386,-.5231;2.0981,5.6263,-1.2862;1.1427,6.8526,-2.1581;-1.2159,5.4136,-2.3411;-1.856,4.6359,-2.782;-1.6782,5.7542,-1.4036;-1.1901,6.2689,-3.0387;.1049,3.2008,-.7123;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <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.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">12 12 1 1 14 14 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 1 1 2 2 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "2Ph_Bh2_tBuI_add1.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 1 2 2 5 5 6 6 7 8 8 9 9 10 10 11 11 13 13 15 19 19 20 20 21 21 22 22 23 24 24 26 30 30 30 33 33 33 33 34 34 34 38 38 38 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 3 5 4 6 7 8 7 19 30 9 10 11 12 13 14 15 16 15 17 18 20 21 22 23 24 25 26 27 46 26 28 29 31 32 46 34 38 42 46 35 36 37 39 40 41 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.3517 1.0857 1.3834 1.0857 1.3832 1.393 1.4185 1.3929 1.4186 1.5081 1.3969 1.3964 1.3935 1.0921 1.3914 1.0906 1.3935 1.092 1.3954 1.0919 1.0919 1.3963 1.3968 1.3913 1.0906 1.3935 1.0921 1.3954 1.0919 3.0931 1.3935 1.092 1.0919 1.2075 1.2073 3.5002 1.5247 1.5247 1.5248 2.2199 1.0995 1.1041 1.0995 1.0994 1.0995 1.104 1.0995 1.0994 1.104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">2 2 3 1 1 4 1 1 7 2 2 7 5 5 6 5 5 9 8 8 11 8 8 13 9 9 15 10 10 15 11 11 13 6 6 20 19 19 22 19 19 24 20 20 26 20 21 21 26 22 22 24 7 7 7 31 31 32 34 34 34 38 38 42 33 33 33 35 35 36 33 33 33 39 39 40 33 33 33 43 43 44 23 23 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 24 24 24 26 26 26 30 30 30 30 30 30 33 33 33 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 46 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">3 5 5 4 6 6 7 8 8 7 19 19 6 30 30 9 10 10 11 12 12 13 14 14 15 16 16 15 17 17 13 18 18 20 21 21 22 23 23 24 25 25 26 27 27 46 26 28 28 24 29 29 31 32 46 32 46 46 38 42 46 42 46 46 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 30 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">130.5127 107.6569 121.7509 130.5253 107.651 121.7453 110.4661 123.141 126.3463 110.4792 123.1694 126.3095 103.6962 128.0732 127.9895 119.2172 120.5633 120.2002 119.8536 119.5927 120.5478 119.544 119.6131 120.8428 120.1497 119.6093 120.2354 120.5263 119.3272 120.1451 119.7203 120.1285 120.1511 120.5231 119.243 120.2153 119.5526 119.5982 120.8492 119.8373 119.5868 120.57 120.5052 119.3369 120.1564 166.202 120.1495 119.612 120.2329 119.7342 120.1459 120.1198 119.2567 119.3489 95.6863 121.3477 88.2364 88.3342 111.3179 111.2926 107.6045 111.2964 107.5614 107.5485 111.7405 108.8803 111.7359 107.9896 108.3923 107.9642 111.746 111.7365 108.8684 108.3819 108.0047 107.9657 111.7246 111.7329 108.8781 108.4405 107.9519 107.9741 54.5798 124.9172 177.1759</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="125">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">3 3 5 5 2 2 3 3 1 1 4 4 1 1 8 8 1 1 7 7 2 2 19 19 2 2 7 7 5 5 5 6 6 6 5 5 10 10 5 5 9 9 8 8 12 12 8 8 14 14 9 9 16 16 10 10 17 17 6 6 21 21 6 6 20 20 19 19 23 23 19 22 19 19 25 25 20 20 27 27 20 20 21 21 28 28 7 7 31 31 32 32 38 38 38 42 42 42 46 46 46 34 34 34 42 42 42 46 46 46 34 34 34 38 38 38 46 46 46 34 34 38 38 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 24 24 24 24 30 30 30 30 30 30 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 19 19 19 19 30 30 30 30 30 30 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 24 24 24 24 26 26 26 26 46 46 26 26 26 26 46 46 46 46 46 46 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 46 46 46 46 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">4 6 4 6 7 8 7 8 7 19 7 19 6 30 6 30 9 10 9 10 5 30 5 30 20 21 20 21 31 32 46 31 32 46 11 12 11 12 13 14 13 14 15 16 15 16 15 17 15 17 13 18 13 18 11 18 11 18 22 23 22 23 24 25 24 25 26 27 26 27 46 46 26 28 26 28 24 29 24 29 30 33 22 29 22 29 23 33 23 33 23 33 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 43 44 45 43 44 45 43 44 45 23 30 23 30 23 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">0.0212 -176.731 176.751 -0.0012 1.4171 179.0757 178.4936 -3.8478 -1.4153 -179.1935 -178.5125 3.7093 -2.185 172.482 -179.7509 -5.0839 -50.5527 127.8548 126.7235 -54.8689 2.1846 -172.4886 179.8767 5.2035 -127.2634 51.1674 55.3198 -126.2495 -175.514 2.0334 93.3212 -2.0931 175.4543 -93.258 177.9776 -2.9072 -0.4359 178.6793 -178.6714 1.2339 -0.2794 179.6258 0.7852 179.9292 -178.3214 0.8225 0.6514 -179.7816 -179.2526 0.3144 -0.4172 179.4685 -179.5557 0.33 -0.3053 179.809 -179.8687 0.2456 178.7169 -1.1878 0.3015 -179.6032 -178.0207 2.8574 0.415 -178.7069 -0.6574 179.7727 179.2461 -0.3238 -55.3867 124.7099 -0.7812 -179.927 178.3318 -0.8139 0.2943 -179.8168 179.8607 -0.2504 11.2716 -172.1281 0.4291 -179.4597 179.5696 -0.3193 65.3668 -15.3556 -53.8625 -134.5849 -175.3016 103.9761 178.4108 -62.3947 56.7654 -56.8025 62.3919 -178.4479 60.7892 179.9837 -60.8562 -178.4293 -56.7929 62.3618 56.7861 178.4225 -62.4228 -60.7816 60.8547 -179.9905 56.6926 178.3868 -62.4439 -178.5086 -56.8144 62.3548 -60.933 60.7611 179.9304 -85.3256 -6.5617 154.6434 -126.5928 34.6685 113.4323</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="132">0.00000 0.00008 0.00048 0.00217 0.00276 0.00311 0.00313 0.00446 0.00449 0.00475 0.00492 0.00630 0.00924 0.00966 0.01228 0.01281 0.01543 0.01781 0.01794 0.01811 0.01863 0.01886 0.01977 0.02107 0.02318 0.02441 0.02469 0.02500 0.02545 0.02615 0.02624 0.02762 0.02940 0.02990 0.03030 0.03053 0.03115 0.03503 0.03754 0.04381 0.04385 0.04387 0.04497 0.04523 0.04638 0.04643 0.04853 0.05204 0.05211 0.05317 0.10046 0.10256 0.10651 0.10997 0.11044 0.11421 0.11467 0.11646 0.12093 0.12097 0.12131 0.12142 0.12195 0.12214 0.12220 0.12300 0.12497 0.12644 0.13454 0.14232 0.14724 0.14730 0.15912 0.17073 0.17085 0.17441 0.18553 0.19056 0.19178 0.19541 0.19661 0.20419 0.20954 0.22138 0.23768 0.24018 0.24269 0.26796 0.27999 0.29241 0.29650 0.29657 0.30570 0.31372 0.32840 0.33574 0.33580 0.33799 0.34028 0.34579 0.34738 0.34771 0.34786 0.34814 0.34866 0.36276 0.36382 0.36401 0.36421 0.36514 0.36526 0.36635 0.36658 0.36825 0.37390 0.38076 0.38377 0.38586 0.41599 0.42338 0.43415 0.43678 0.44349 0.45227 0.47229 0.48913 0.49434 0.49591 0.49730 0.53047 0.53396 0.56595</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between NR and scaled steps= 2.15 degrees.</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 82.41 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="4">1 2 3 4</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="4">0.00569087 0.00031303 0.00000152 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="4">0.00106777 0.00002898 0.00002898 0.00002898</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="259">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000018 0.000003 0.028065 0.005848</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.549271e-06</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2SVP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">473</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">449</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">449</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">778</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">473</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">90</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2038.6690043513</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0358669556</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 1.351688 0.000000 1.085708 2.216415 0.000000 2.216534 1.085717 2.762463 0.000000 1.383383 2.207975 2.161769 3.274971 0.000000 2.207774 1.383237 3.274721 2.161586 2.190714 0.000000 2.280706 2.280712 3.305523 3.305483 1.392952 1.392885 0.000000 2.464012 3.567607 2.743872 4.597017 1.418465 3.577712 2.508862 0.000000 3.032132 4.259847 2.936113 5.188103 2.428519 4.517380 3.597455 1.396888 0.000000 3.580379 4.564243 3.867342 5.597606 2.444660 4.354705 3.143006 1.396403 2.421498 0.000000 4.362499 5.625254 4.134448 6.547398 3.705171 5.845391 4.813497 2.414720 1.393451 2.792966 0.000000 2.854778 4.000213 2.663835 4.810635 2.644906 4.440801 3.778033 2.156508 1.092052 3.407637 2.163592 0.000000 4.757574 5.856424 4.839644 6.874478 3.711363 5.716381 4.478402 2.408727 2.785157 1.391381 2.411802 3.876982 0.000000 3.812805 4.553936 4.272374 5.561157 2.670688 4.145174 2.980015 2.155057 3.406544 1.090557 3.883456 4.302107 2.163592 0.000000 5.078817 6.306262 4.953739 7.286917 4.206842 6.351869 5.172744 2.788751 2.415376 2.419765 1.393486 3.408217 1.395361 3.412280 0.000000 5.067087 6.330245 4.706754 7.181577 4.579944 6.656450 5.707027 3.402606 2.153555 3.884946 1.091996 2.488084 3.404264 4.975426 2.160268 0.000000 5.666632 6.694973 5.782854 7.708523 4.590150 6.455400 5.199884 3.395877 3.877063 2.148601 3.403295 4.968850 1.091916 2.485363 2.160928 4.309380 0.000000 6.145040 7.389139 5.954047 8.358348 5.298726 7.440826 6.244999 3.880651 3.405391 3.408299 2.159055 4.311548 2.160982 4.314208 1.091904 2.491443 2.492159 0.000000 3.567770 2.464362 4.597141 2.744224 3.577740 1.418632 2.508546 4.924352 5.879677 5.579964 7.195977 5.767592 6.948738 5.217613 7.660686 8.002158 7.604674 8.740675 0.000000 4.561339 3.576974 5.593778 3.862409 4.354096 2.444241 3.144527 5.580493 6.718319 5.927519 7.945217 6.786994 7.285830 5.326156 8.194510 8.846097 7.769054 9.245101 1.396316 0.000000 4.263172 3.036976 5.192470 2.943977 4.517504 2.428910 3.594899 5.878570 6.622794 6.715993 7.982902 6.298524 8.054456 6.477770 8.618682 8.670108 8.790742 9.698848 1.396802 2.421531 0.000000 5.854507 4.755598 6.871821 4.836657 5.715749 3.711179 4.478939 6.948837 8.056964 7.284578 9.291715 8.073181 8.627274 6.650417 9.547140 10.174130 9.072180 10.590049 2.408722 1.391341 2.785506 0.000000 4.548110 3.806212 5.553589 4.263314 4.143942 2.669632 2.983419 5.218686 6.480468 5.327636 7.609309 6.720591 6.653719 4.586506 7.686861 8.581313 7.023309 8.705229 2.154821 1.090560 3.406424 2.163625 0.000000 5.628035 4.366340 6.551240 4.140906 5.845299 3.705403 4.811078 7.194782 7.983452 7.942206 9.329800 7.674267 9.288679 7.605304 9.918189 10.028189 9.963322 10.993033 2.414487 2.792832 1.393496 2.412013 3.883320 0.000000 4.005996 2.863006 4.818432 2.677824 4.441056 2.645316 3.774194 5.765730 6.297138 6.783969 7.671882 5.808750 8.069366 6.717829 8.463694 8.248467 8.903344 9.534305 2.156369 3.407583 1.092054 3.877334 4.301801 2.163870 0.000000 6.306589 5.079617 7.287429 4.955242 6.351295 4.206700 5.171447 7.659867 8.620196 8.191822 9.919661 8.466996 9.545076 7.682445 10.337124 10.713848 10.091317 11.399268 2.788418 2.419497 2.415434 1.395386 3.412134 1.393510 3.408424 0.000000 6.691745 5.663247 7.703995 5.777739 6.454544 4.589836 5.201206 7.605095 8.793884 7.768185 9.967380 8.907706 9.073028 7.019924 10.094501 10.898135 9.402728 11.106974 3.395893 2.148659 3.877399 1.091903 2.485584 3.403520 4.969190 2.161060 0.000000 6.334615 5.072721 7.187732 4.716298 6.656614 4.580380 5.703969 8.000650 8.670266 8.842445 10.027416 8.250753 10.170042 8.576818 10.711291 10.650217 10.892837 11.782256 3.402440 3.884813 2.153625 3.404410 4.975291 1.091997 2.488540 2.160263 4.309533 0.000000 7.389568 6.145966 8.359025 5.955787 7.440199 5.298591 6.243593 8.739740 9.700516 9.241985 10.994638 9.537993 10.587561 8.700134 11.399123 11.785149 11.103141 12.455050 3.880323 3.408070 3.405395 2.160953 4.314156 2.158987 4.311741 1.091909 2.492282 2.491284 0.000000 3.743988 3.743560 4.714875 4.714093 2.608741 2.607754 1.508093 3.165619 4.246124 3.351987 5.221986 4.599766 4.517062 3.034182 5.336169 6.143049 5.052153 6.318367 3.163277 3.355337 4.238130 4.517654 3.044571 5.213900 4.589131 5.331508 5.055547 6.132878 6.313361 0.000000 4.607158 4.286511 5.647504 5.105405 3.655209 2.956153 2.347822 4.360215 5.412600 4.516984 6.403321 5.677404 5.658749 4.073456 6.510321 7.296788 6.104674 7.466752 2.935764 2.818708 3.906207 3.722185 2.648095 4.608855 4.457831 4.532780 4.183763 5.536142 5.425477 1.207480 0.000000 4.289360 4.608518 5.109066 5.648481 2.959410 3.655250 2.348801 2.941302 3.919255 2.815462 4.622188 4.473647 3.722607 2.634214 4.541068 5.552138 4.179428 5.433958 4.358151 4.519717 5.404561 5.658441 4.082988 6.394417 5.666702 6.504588 6.107092 7.285374 7.460284 1.207346 2.105355 0.000000 7.242603 7.247145 7.867488 7.876186 6.507838 6.516072 6.030512 6.699874 8.051165 5.788208 8.562773 8.824021 6.489316 4.710969 7.875007 9.651038 6.113869 8.540152 6.715375 5.807402 8.068877 6.513261 4.728157 8.584806 8.839086 7.899743 6.140154 9.673698 8.567243 5.718446 5.824004 5.815559 0.000000 7.021636 7.131112 7.472432 7.681596 6.484819 6.675655 6.282875 6.638263 7.933228 5.755164 8.413455 8.700948 6.412451 4.756523 7.741989 9.475248 6.061811 8.388880 7.048261 6.310022 8.397762 7.132208 5.268735 9.024299 9.077659 8.466211 6.879765 10.097906 9.193008 6.308638 6.614812 6.430907 1.524693 0.000000 6.480109 6.468286 6.927250 6.904869 6.130550 6.110296 5.926346 6.478873 7.780763 5.798585 8.406754 8.443499 6.625851 4.830796 7.900820 9.456254 6.446288 8.640238 6.433293 5.730870 7.733219 6.540651 4.761578 8.342435 8.408352 7.820008 6.346968 9.392995 8.550963 6.164992 6.451741 6.471664 2.185250 1.099452 0.000000 8.056197 8.155550 8.459208 8.651808 7.564509 7.735161 7.382112 7.687476 8.955179 6.766290 9.374991 9.738241 7.325370 5.792262 8.642349 10.422702 6.887262 9.220327 8.057700 7.261204 9.385414 7.985880 6.234196 9.948060 10.090051 9.320980 7.642483 11.014038 9.984823 7.397091 7.663537 7.499157 2.152456 1.104057 1.782560 0.000000 6.685755 7.001248 7.032247 7.634171 6.097277 6.646473 6.099511 6.045390 7.265760 5.059823 7.616616 8.099011 5.564995 4.142925 6.867032 8.657965 5.158019 7.452088 7.228209 6.666451 8.599186 7.641728 5.629961 9.369114 9.175579 8.948483 7.513884 10.438809 9.756672 6.171562 6.663746 6.139563 2.185222 1.099489 1.783395 1.782303 0.000000 8.237644 8.388127 8.831056 9.116082 7.336803 7.608177 6.911342 7.280152 8.558204 6.169959 8.860623 9.436467 6.591435 5.153192 7.978145 9.929024 5.995191 8.486881 7.879111 6.999081 9.243375 7.701528 5.917332 9.781249 9.987244 9.091551 7.295864 10.870621 9.742598 6.370496 6.507122 6.200253 1.524688 2.517857 3.484490 2.769282 2.766114 0.000000 8.602082 8.688220 9.283884 9.446483 7.608931 7.765991 7.030348 7.575451 8.849860 6.492904 9.165154 9.711056 6.922407 5.488051 8.296383 10.227990 6.338206 8.804021 7.923352 6.975757 9.248409 7.572771 5.931871 9.703041 10.030500 8.949334 7.103398 10.778461 9.543015 6.274051 6.260341 6.071433 2.185260 3.484472 4.342141 3.781515 3.780359 1.099381 0.000000 7.972027 8.296926 8.482935 9.097520 7.010037 7.596588 6.754777 6.754472 7.953741 5.534099 8.115386 8.896466 5.773412 4.599618 7.136263 9.159968 5.078110 7.563857 8.052735 7.331942 9.439318 8.183761 6.250306 10.111417 10.090024 9.551335 7.902447 11.199478 10.284109 6.235442 6.554726 5.893133 2.185213 2.766327 3.780478 3.119832 2.558969 1.099473 1.783208 0.000000 9.152887 9.292793 9.699864 9.968169 8.318555 8.566318 7.932810 8.257248 9.522377 7.128184 9.784837 10.411525 7.484935 6.127489 8.857845 10.843620 6.827353 9.310792 8.805871 7.877509 10.161788 8.506902 6.800463 10.651127 10.929315 9.902142 8.025617 11.738560 10.501750 7.450771 7.569181 7.298783 2.152291 2.768824 3.781229 2.561194 3.118954 1.104049 1.782667 1.782301 0.000000 8.002974 7.761300 8.713732 8.255033 7.376582 6.945498 6.696127 7.789447 9.175759 7.028608 9.818139 9.854228 7.855730 5.939420 9.231094 10.909297 7.553358 9.951326 6.838239 5.711676 8.092456 6.105647 4.720608 8.367598 8.984176 7.480338 5.514078 9.429064 7.985586 6.362426 6.199147 6.660874 1.524760 2.517537 2.766011 2.768836 3.484286 2.517589 2.766008 3.484308 2.768972 0.000000 7.548869 7.168452 8.271236 7.548103 7.082163 6.409642 6.370683 7.672418 9.064072 7.083566 9.834243 9.646480 8.052251 6.016834 9.387196 10.915252 7.886697 10.187538 6.199768 5.054207 7.396131 5.383601 4.137420 7.616228 8.306755 6.722486 4.805723 8.658831 7.215057 6.222189 6.019101 6.705112 2.185178 2.764980 2.557689 3.117989 3.779563 3.484279 3.780662 4.342006 3.780904 1.099539 0.000000 8.373406 8.073915 9.170051 8.603775 7.647423 7.106368 6.814833 8.073453 9.457405 7.326010 10.107910 10.123527 8.153443 6.243225 9.525676 11.196621 7.850155 10.244415 6.870372 5.658881 8.077444 5.911435 4.716206 8.250072 9.014407 7.276319 5.220598 9.296384 7.707320 6.265178 5.933620 6.548042 2.185208 3.484195 3.780056 3.781306 4.341983 2.766069 2.558902 3.780278 3.119850 1.099443 1.783970 0.000000 8.939117 8.721647 9.591930 9.173826 8.354665 7.973484 7.743032 8.717569 10.090799 7.895867 10.674491 10.798460 8.637713 6.813378 10.020095 11.763195 8.251790 10.684803 7.871722 6.738758 9.108774 7.067744 5.770412 9.346144 10.004880 8.419721 6.418028 10.393688 8.865681 7.443798 7.301404 7.700548 2.152467 2.769240 3.120072 2.561495 3.781411 2.768567 3.118844 3.781011 2.560856 1.104030 1.782183 1.782357 0.000000 5.502285 5.501467 6.274619 6.273242 4.597994 4.596447 3.946139 4.893014 6.270995 4.168076 6.936742 6.969544 5.118890 3.099046 6.449364 8.023171 5.023611 7.260969 4.887537 4.160330 6.263939 5.107838 3.093102 6.927018 6.963518 6.437853 5.011477 8.013081 7.248273 3.500232 3.667354 3.669279 2.219864 3.049558 3.191890 4.063087 3.192525 3.048758 3.190823 3.191468 4.062390 3.048571 3.191869 3.190186 4.062300 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H23BIN2(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="-3.045211"
                                 y3="0.719123"
                                 z3="1.53165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.065795"
                                 y3="-0.632408"
                                 z3="1.532289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="-3.44643"
                                 y3="1.430947"
                                 z3="2.246557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-3.488688"
                                 y3="-1.331192"
                                 z3="2.247581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.316835"
                                 y3="1.12716"
                                 z3="0.428598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.350272"
                                 y3="-1.063299"
                                 z3="0.429699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.88959"
                                 y3="0.024741"
                                 z3="-0.307913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.104615"
                                 y3="2.490765"
                                 z3="0.100596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.199175"
                                 y3="3.356817"
                                 z3="0.044138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.814722"
                                 y3="2.972934"
                                 z3="-0.130989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.001251"
                                 y3="4.707548"
                                 z3="-0.23525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-4.205697"
                                 y3="2.965081"
                                 z3="0.205488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.628237"
                                 y3="4.320273"
                                 z3="-0.423974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.033544"
                                 y3="2.289559"
                                 z3="-0.078469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.716696"
                                 y3="5.191919"
                                 z3="-0.474223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.859869"
                                 y3="5.380798"
                                 z3="-0.279563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.381539"
                                 y3="4.692794"
                                 z3="-0.607985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.562962"
                                 y3="6.248749"
                                 z3="-0.701664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.177176"
                                 y3="-2.433052"
                                 z3="0.103612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.90037"
                                 y3="-2.953947"
                                 z3="-0.115781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.296985"
                                 y3="-3.265251"
                                 z3="0.036322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.751753"
                                 y3="-4.306102"
                                 z3="-0.408045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.032503"
                                 y3="-2.296408"
                                 z3="-0.054372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.137332"
                                 y3="-4.621258"
                                 z3="-0.242222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.29251"
                                 y3="-2.842996"
                                 z3="0.188683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.865775"
                                 y3="-5.144129"
                                 z3="-0.469419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.247984"
                                 y3="-4.708951"
                                 z3="-0.582666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.015414"
                                 y3="-5.268271"
                                 z3="-0.29514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.742079"
                                 y3="-6.205012"
                                 z3="-0.696334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a30"
                                 x3="-1.208095"
                                 y3="0.01253"
                                 z3="-1.653185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.977445"
                                 y3="-1.045049"
                                 z3="-2.188288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.944878"
                                 y3="1.060049"
                                 z3="-2.192725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.084674"
                                 y3="-0.041522"
                                 z3="0.511138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.962142"
                                 y3="0.509863"
                                 z3="1.927349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.30054"
                                 y3="-0.109597"
                                 z3="2.549721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.9620"
                                 y3="0.517531"
                                 z3="2.395502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.577905"
                                 y3="1.540019"
                                 z3="1.931387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="4.972655"
                                 y3="0.845772"
                                 z3="-0.354238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.043527"
                                 y3="0.469617"
                                 z3="-1.384831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.604561"
                                 y3="1.881259"
                                 z3="-0.387632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.989881"
                                 y3="0.859623"
                                 z3="0.074694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="4.581962"
                                 y3="-1.482887"
                                 z3="0.519241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.931389"
                                 y3="-2.134502"
                                 z3="1.120189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.645872"
                                 y3="-1.897207"
                                 z3="-0.49714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.592889"
                                 y3="-1.509498"
                                 z3="0.962188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a46"
                                 x3="2.055218"
                                 y3="-0.038721"
                                 z3="-0.388359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a33 a46" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a38" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a41" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                        </bondArray>
                        <formula concise="C19H23BIN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">393.9321699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C15H14BN2.C4H9I/c16-15-17(13-7-3-1-4-8-13)11-12-18(15)14-9-5-2-6-10-14;1-4(2,3)5/h1-12H,16H2;1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,26,11,13,22,24,9,10,20,21,1,2,8,19,7,30,5,6;34,38,42,33,46/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3;/rA:46nC3C3HHNNC3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHBHHCCHHHCHHHCHHHI/rB:s1;s1;s2;s1;s2;s5s6;s5;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s6;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s7;s30;s30;;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;s33;/rC:-3.0452,.7191,1.5316;-3.0658,-.6324,1.5323;-3.4464,1.4309,2.2466;-3.4887,-1.3312,2.2476;-2.3168,1.1272,.4286;-2.3503,-1.0633,.4297;-1.8896,.0247,-.3079;-2.1046,2.4908,.1006;-3.1992,3.3568,.0441;-.8147,2.9729,-.131;-3.0013,4.7075,-.2352;-4.2057,2.9651,.2055;-.6282,4.3203,-.424;.0335,2.2896,-.0785;-1.7167,5.1919,-.4742;-3.8599,5.3808,-.2796;.3815,4.6928,-.608;-1.563,6.2487,-.7017;-2.1772,-2.4331,.1036;-.9004,-2.9539,-.1158;-3.297,-3.2653,.0363;-.7518,-4.3061,-.408;-.0325,-2.2964,-.0544;-3.1373,-4.6213,-.2422;-4.2925,-2.843,.1887;-1.8658,-5.1441,-.4694;.248,-4.709,-.5827;-4.0154,-5.2683,-.2951;-1.7421,-6.205,-.6963;-1.2081,.0125,-1.6532;-.9774,-1.045,-2.1883;-.9449,1.06,-2.1927;4.0847,-.0415,.5111;3.9621,.5099,1.9273;3.3005,-.1096,2.5497;4.962,.5175,2.3955;3.5779,1.54,1.9314;4.9727,.8458,-.3542;5.0435,.4696,-1.3848;4.6046,1.8813,-.3876;5.9899,.8596,.0747;4.582,-1.4829,.5192;3.9314,-2.1345,1.1202;4.6459,-1.8972,-.4971;5.5929,-1.5095,.9622;2.0552,-.0387,-.3884;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1830580 0.1619417 0.0927878</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 53.</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= 467 467 467 467 467 MxSgAt= 46 MxSgA2= 46.</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="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">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1169.07788997481</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1169.07788997</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7574</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.747305341938e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.723240863590e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.540799302026e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1572864000 LenX=  1572404718 LenY=  1572180516</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  UHF open shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=1111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">13954 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integrals replicated using symmetry.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    1572864000 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=     384.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf=         1 NMat=     138 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NMat0=  138 NMatS0=    138 NMatT0=    0 NMatD0=  138 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Integrals replicated using symmetry in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  0 Test12= 6.49D-14 1.00D-09 XBig12= 3.39D+02 6.46D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   138 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  1 Test12= 6.49D-14 1.00D-09 XBig12= 4.26D+01 1.61D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  2 Test12= 6.49D-14 1.00D-09 XBig12= 1.04D+00 1.83D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  3 Test12= 6.49D-14 1.00D-09 XBig12= 2.40D-02 2.08D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  4 Test12= 6.49D-14 1.00D-09 XBig12= 2.77D-04 1.74D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  5 Test12= 6.49D-14 1.00D-09 XBig12= 3.51D-06 1.52D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  6 Test12= 6.49D-14 1.00D-09 XBig12= 4.17D-08 2.14D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">77 vectors produced by pass  7 Test12= 6.49D-14 1.00D-09 XBig12= 3.73D-10 2.04D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">15 vectors produced by pass  8 Test12= 6.49D-14 1.00D-09 XBig12= 2.94D-12 1.17D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 6.49D-14 1.00D-09 XBig12= 2.43D-14 1.24D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 10 Test12= 6.49D-14 1.00D-09 XBig12= 2.81D-16 1.23D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1062 with   141 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations      1 to       3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      281.48 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">323.682 0.506 339.986 -13.117 0.319 180.758</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">336.036 0.207 331.632 -15.313 0.415 220.132</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="46">C C H H N N C C C C C H C H C H H H C C C C H C H C H H H B H H C C H H H C H H H C H H H I</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="46">13 13 1 1 14 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="46">-0.00427 -0.00441 -0.00050 -0.00049 0.05744 0.05758 -0.01816 -0.01156 0.00767 0.00503 -0.00234 -0.00036 -0.00282 -0.00024 0.00342 0.00020 0.00026 -0.00027 -0.01152 0.00498 0.00767 -0.00275 -0.00022 -0.00226 -0.00035 0.00334 0.00025 0.00020 -0.00026 0.04427 -0.00621 -0.00621 0.02122 -0.00142 0.00008 0.00057 0.00008 -0.00102 0.00011 0.00010 0.00074 -0.00118 0.00009 0.00010 0.00068 0.00007</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="46">-4.79488 -4.95842 -2.22526 -2.18046 18.55890 18.60374 -20.41213 -12.99802 8.61911 5.65985 -2.62906 -1.58782 -3.17570 -1.05379 3.84892 0.89765 1.14997 -1.19175 -12.94831 5.60087 8.61748 -3.08770 -1.00431 -2.53821 -1.56137 3.75046 1.13918 0.88132 -1.16137 63.50607 -27.76304 -27.76374 23.85367 -1.59494 0.36271 2.52584 0.36314 -1.14894 0.48086 0.45015 3.32290 -1.32317 0.40672 0.44713 3.05420 0.06579</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="46">-1.71093 -1.76929 -0.79403 -0.77804 6.62228 6.63828 -7.28356 -4.63802 3.07551 2.01957 -0.93812 -0.56657 -1.13317 -0.37602 1.37339 0.32031 0.41034 -0.42525 -4.62028 1.99853 3.07493 -1.10177 -0.35836 -0.90570 -0.55714 1.33826 0.40649 0.31448 -0.41441 22.66054 -9.90654 -9.90679 8.51158 -0.56912 0.12942 0.90128 0.12958 -0.40997 0.17158 0.16062 1.18569 -0.47214 0.14513 0.15955 1.08982 0.02347</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="46">-1.59940 -1.65395 -0.74227 -0.72732 6.19058 6.20554 -6.80876 -4.33567 2.87503 1.88792 -0.87696 -0.52964 -1.05930 -0.35151 1.28386 0.29943 0.38359 -0.39753 -4.31909 1.86825 2.87448 -1.02995 -0.33500 -0.84666 -0.52082 1.25102 0.37999 0.29398 -0.38739 21.18334 -9.26075 -9.26099 7.95673 -0.53202 0.12099 0.84253 0.12113 -0.38324 0.16040 0.15015 1.10840 -0.44136 0.13567 0.14915 1.01877 0.02194</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="46">0.018865 0.018379 -0.001346 -0.001216 0.237393 0.237571 0.091589 0.001793 -0.010690 -0.005072 0.003254 0.001486 0.002889 -0.000246 -0.009556 -0.000372 -0.000738 -0.001724 0.001844 -0.004549 -0.010028 0.002750 -0.000409 0.003176 0.001634 -0.009480 -0.000766 -0.000354 -0.001722 0.181790 -0.001398 -0.000904 0.038338 0.000125 0.000434 0.000344 0.000445 0.001148 0.000803 0.000592 0.000937 0.000436 0.000387 0.000591 0.000638 -0.005042</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="46">-0.015934 -0.015609 -0.000345 -0.000478 -0.215971 -0.216577 -0.083499 0.014693 -0.001647 -0.006286 0.006422 0.000695 0.006383 0.003832 -0.006757 0.001246 0.001821 0.002221 0.014478 -0.006116 -0.001753 0.006285 0.003932 0.006290 0.000564 -0.006480 0.001844 0.001228 0.002220 -0.122856 0.006996 0.006313 -0.024854 -0.000889 -0.001067 -0.000641 -0.000366 -0.000391 -0.000813 0.000091 -0.000447 0.000618 0.000318 0.000117 -0.000025 0.003237</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="46">-0.002932 -0.002770 0.001691 0.001694 -0.021422 -0.020993 -0.008090 -0.016486 0.012337 0.011358 -0.009676 -0.002180 -0.009272 -0.003586 0.016313 -0.000874 -0.001084 -0.000497 -0.016322 0.010665 0.011781 -0.009035 -0.003524 -0.009465 -0.002198 0.015960 -0.001078 -0.000874 -0.000498 -0.058934 -0.005598 -0.005409 -0.013484 0.000764 0.000632 0.000296 -0.000079 -0.000757 0.000011 -0.000683 -0.000490 -0.001054 -0.000705 -0.000707 -0.000613 0.001805</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="46">-0.001527 0.000463 -0.002186 0.002189 -0.010084 -0.002928 -0.002611 -0.000942 -0.005631 0.000178 -0.000491 -0.002464 0.000453 0.002925 0.000987 -0.000231 0.000702 0.000503 0.001266 -0.000229 0.006038 -0.000397 -0.002815 0.000566 0.002473 -0.000844 -0.000640 0.000293 -0.000380 -0.004237 -0.008551 0.008753 -0.000215 0.000154 -0.000071 0.000110 0.000244 0.001087 0.000215 0.000708 0.000436 -0.001164 -0.000474 -0.000680 -0.000561 0.000067</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="46">0.011981 0.011500 -0.002754 -0.002876 0.294995 0.295633 0.102223 -0.006395 -0.005220 -0.011588 -0.001518 -0.000974 -0.000631 0.001064 0.005594 -0.000120 -0.000065 0.000099 -0.006028 -0.011883 -0.005759 -0.000408 0.001031 -0.001296 -0.000967 0.005111 -0.000062 -0.000111 0.000093 0.126151 0.002364 0.001730 0.026634 0.000699 0.000559 0.000632 0.000549 -0.000673 -0.000554 0.000008 -0.000039 0.000324 0.000496 -0.000049 0.000371 -0.003824</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="46">0.000423 -0.000756 0.003856 -0.003730 -0.002150 -0.006312 -0.001491 -0.003133 0.012073 0.006484 -0.002207 0.000688 -0.002145 0.002172 0.004142 -0.000045 -0.000086 -0.000311 0.003255 -0.006000 -0.011737 0.002062 -0.002237 0.002155 -0.000645 -0.004213 0.000075 0.000045 0.000296 -0.001736 0.019883 -0.020022 -0.000036 0.000605 -0.000022 0.000301 0.000787 -0.000528 -0.000291 -0.000400 -0.000192 -0.000305 -0.000486 0.000423 -0.000133 0.000065</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">0.0788 0.9915 -0.1035 -0.3968 0.1264 0.9092 0.9145 -0.0305 0.4034</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0161 -0.0081 0.0242</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.16 -1.087 3.248</vector3>
                     <vector3 dictRef="g:coupling.g">-0.771 -0.388 1.159</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.721 -0.363 1.083</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">-0.0472 0.9939 0.1 -0.3991 -0.1106 0.9102 0.9157 0.0031 0.4019</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0157 -0.0077 0.0234</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.108 -1.036 3.144</vector3>
                     <vector3 dictRef="g:coupling.g">-0.752 -0.37 1.122</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.703 -0.346 1.049</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">0.1188 0.8175 -0.5636 0.9004 0.1506 0.4082 -0.4186 0.5559 0.7181</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.003 0.0063</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.772 -1.58 3.352</vector3>
                     <vector3 dictRef="g:coupling.g">-0.632 -0.564 1.196</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.591 -0.527 1.118</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</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">-0.0652 0.816 0.5744 0.8976 -0.2035 0.3911 -0.436 -0.5411 0.7191</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.003 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.749 -1.582 3.331</vector3>
                     <vector3 dictRef="g:coupling.g">-0.624 -0.564 1.189</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.584 -0.528 1.111</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</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">0.3434 0.7924 -0.5042 -0.4258 0.6098 0.6684 0.8371 -0.0149 0.5468</matrix>
                     <vector3 dictRef="g:coupling.au">-0.219 -0.2113 0.4303</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.445 -8.149 16.594</vector3>
                     <vector3 dictRef="g:coupling.g">-3.013 -2.908 5.921</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.817 -2.718 5.535</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</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">-0.3194 0.804 0.5015 -0.4447 -0.5945 0.6699 0.8368 -0.0091 0.5474</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2194 -0.2117 0.431</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.46 -8.163 16.623</vector3>
                     <vector3 dictRef="g:coupling.g">-3.019 -2.913 5.931</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.822 -2.723 5.545</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">0.0161 0.9999 -0.0021 -0.5298 0.0103 0.848 0.8479 -0.0126 0.5299</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0835 -0.072 0.1555</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.21 -9.658 20.868</vector3>
                     <vector3 dictRef="g:coupling.g">-4.0 -3.446 7.446</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.739 -3.222 6.961</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</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">0.299 0.0971 0.9493 0.9539 -0.0038 -0.3 -0.0255 0.9953 -0.0938</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0188 0.0038 0.015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.526 0.511 2.014</vector3>
                     <vector3 dictRef="g:coupling.g">-0.901 0.182 0.719</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.842 0.17 0.672</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</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">0.886 0.4623 -0.0372 -0.4046 0.7314 -0.549 -0.2266 0.5014 0.835</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0134 -0.0076 0.021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.799 -1.019 2.818</vector3>
                     <vector3 dictRef="g:coupling.g">-0.642 -0.364 1.006</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.6 -0.34 0.94</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</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">0.7257 -0.4934 0.4795 0.5401 0.8403 0.0472 -0.4262 0.2247 0.8763</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0128 -0.0058 0.0187</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.724 -0.779 2.504</vector3>
                     <vector3 dictRef="g:coupling.g">-0.615 -0.278 0.893</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.575 -0.26 0.835</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</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">0.1163 0.1345 0.9841 0.9896 0.0687 -0.1263 -0.0846 0.9885 -0.1251</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0102 0.0034 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.363 0.458 0.905</vector3>
                     <vector3 dictRef="g:coupling.g">-0.486 0.163 0.323</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.455 0.153 0.302</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</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">0.2137 -0.0464 0.9758 0.6269 0.7725 -0.1006 0.7492 -0.6333 -0.1942</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0014 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.295 -0.744 2.038</vector3>
                     <vector3 dictRef="g:coupling.g">-0.462 -0.265 0.727</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.432 -0.248 0.68</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</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">0.0453 0.1317 0.9902 0.9895 -0.1424 -0.0264 0.1375 0.981 -0.1368</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0096 0.0028 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.286 0.381 0.905</vector3>
                     <vector3 dictRef="g:coupling.g">-0.459 0.136 0.323</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.429 0.127 0.302</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</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">-0.0914 -0.2288 0.9692 0.89 -0.4554 -0.0236 0.4467 0.8604 0.2453</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -0.0018 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.24 -0.945 3.185</vector3>
                     <vector3 dictRef="g:coupling.g">-0.799 -0.337 1.137</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.747 -0.315 1.063</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</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">0.9797 -0.0382 -0.1969 0.0038 0.985 -0.1724 0.2005 0.1682 0.9651</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0107 -0.0075 0.0182</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.438 -1.003 2.442</vector3>
                     <vector3 dictRef="g:coupling.g">-0.513 -0.358 0.871</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.48 -0.335 0.815</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">0.2385 0.046 0.97 0.9613 0.1304 -0.2425 -0.1376 0.9904 -0.0132</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -4.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.483 -0.199 0.682</vector3>
                     <vector3 dictRef="g:coupling.g">-0.173 -0.071 0.243</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.161 -0.066 0.228</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">0.2289 -0.0265 0.9731 0.9412 -0.2491 -0.2282 0.2484 0.9681 -0.0321</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.585 -0.484 1.069</vector3>
                     <vector3 dictRef="g:coupling.g">-0.209 -0.173 0.382</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.195 -0.162 0.357</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">0.9856 -0.1315 -0.1062 0.1186 0.0905 0.9888 0.1204 0.9872 -0.1048</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -5.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.961 -0.274 1.236</vector3>
                     <vector3 dictRef="g:coupling.g">-0.343 -0.098 0.441</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.321 -0.091 0.412</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">0.2884 -0.105 0.9517 0.956 -0.0239 -0.2923 0.0534 0.9942 0.0935</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0185 0.0037 0.0149</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.484 0.491 1.993</vector3>
                     <vector3 dictRef="g:coupling.g">-0.886 0.175 0.711</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.828 0.164 0.665</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">0.7302 0.4733 0.4926 -0.5141 0.8556 -0.0601 -0.45 -0.2094 0.8682</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0127 -0.0056 0.0183</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.706 -0.746 2.452</vector3>
                     <vector3 dictRef="g:coupling.g">-0.609 -0.266 0.875</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.569 -0.249 0.818</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</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">0.8723 -0.4882 -0.0282 0.4179 0.7143 0.5613 -0.2538 -0.5014 0.8271</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0132 -0.0074 0.0207</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.774 -0.999 2.773</vector3>
                     <vector3 dictRef="g:coupling.g">-0.633 -0.356 0.989</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.592 -0.333 0.925</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</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">0.0292 -0.1302 0.9911 0.9929 0.1183 -0.0138 -0.1154 0.9844 0.1328</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0093 0.0027 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.25 0.363 0.887</vector3>
                     <vector3 dictRef="g:coupling.g">-0.446 0.13 0.316</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.417 0.121 0.296</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</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">-0.0881 0.2367 0.9676 0.9008 0.4336 -0.0241 -0.4253 0.8694 -0.2515</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -0.0018 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.222 -0.956 3.178</vector3>
                     <vector3 dictRef="g:coupling.g">-0.793 -0.341 1.134</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.741 -0.319 1.06</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.1036 -0.1349 0.9854 0.9879 -0.1013 -0.1177 0.1157 0.9857 0.1227</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0099 0.0033 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.328 0.439 0.889</vector3>
                     <vector3 dictRef="g:coupling.g">-0.474 0.157 0.317</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.443 0.146 0.297</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</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">0.2099 0.037 0.977 -0.6067 0.7886 0.1004 0.7667 0.6138 -0.188</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0014 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.297 -0.758 2.055</vector3>
                     <vector3 dictRef="g:coupling.g">-0.463 -0.27 0.733</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.433 -0.253 0.685</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">0.982 0.0088 -0.1885 0.0244 0.9846 0.1734 0.1871 -0.1749 0.9666</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0105 -0.0072 0.0177</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.405 -0.972 2.377</vector3>
                     <vector3 dictRef="g:coupling.g">-0.501 -0.347 0.848</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.469 -0.324 0.793</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</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">0.2388 0.0273 0.9707 0.9444 0.2263 -0.2387 -0.2262 0.9737 0.0283</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.582 -0.482 1.064</vector3>
                     <vector3 dictRef="g:coupling.g">-0.208 -0.172 0.38</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.194 -0.161 0.355</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</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">0.2245 -0.0515 0.9731 0.9585 -0.1685 -0.2301 0.1758 0.9844 0.0115</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -4.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.481 -0.202 0.683</vector3>
                     <vector3 dictRef="g:coupling.g">-0.172 -0.072 0.244</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.161 -0.067 0.228</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">0.9902 0.1015 -0.0962 0.1057 -0.0926 0.9901 -0.0916 0.9905 0.1024</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -5.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.945 -0.275 1.22</vector3>
                     <vector3 dictRef="g:coupling.g">-0.337 -0.098 0.435</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.315 -0.092 0.407</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</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">0.0146 0.9999 -0.0016 -0.3934 0.0072 0.9193 0.9192 -0.0128 0.3935</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1229 -0.1129 0.2358</vector3>
                     <vector3 dictRef="g:coupling.mhz">-21.045 -19.335 40.38</vector3>
                     <vector3 dictRef="g:coupling.g">-7.509 -6.899 14.409</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.02 -6.45 13.469</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</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">-0.322 -0.5913 0.7394 0.9181 -0.0043 0.3964 -0.2312 0.8065 0.5442</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0225 -3.0E-4 0.0229</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.019 -0.18 12.199</vector3>
                     <vector3 dictRef="g:coupling.g">-4.289 -0.064 4.353</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.009 -0.06 4.069</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</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">-0.3035 0.6039 0.7371 0.9185 -0.0203 0.3948 0.2534 0.7968 -0.5485</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0225 -4.0E-4 0.0229</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.018 -0.189 12.207</vector3>
                     <vector3 dictRef="g:coupling.g">-4.288 -0.067 4.356</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.009 -0.063 4.072</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</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">0.1337 0.9414 -0.3098 -0.3653 0.3374 0.8676 0.9212 -0.0028 0.389</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0249 -0.0247 0.0496</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.338 -3.316 6.654</vector3>
                     <vector3 dictRef="g:coupling.g">-1.191 -1.183 2.374</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.113 -1.106 2.22</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</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">0.0728 0.9398 -0.3338 0.8647 -0.2263 -0.4484 0.497 0.256 0.8291</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -3.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.147 -0.037 0.184</vector3>
                     <vector3 dictRef="g:coupling.g">-0.052 -0.013 0.066</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.049 -0.012 0.061</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</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">0.0484 0.9988 -0.003 0.7642 -0.0389 -0.6438 0.6432 -0.0289 0.7652</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.0 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.571 -0.018 0.589</vector3>
                     <vector3 dictRef="g:coupling.g">-0.204 -0.006 0.21</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.19 -0.006 0.196</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</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">0.1003 0.937 -0.3346 0.7107 -0.3028 -0.635 0.6963 0.1741 0.6963</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -3.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.393 -0.142 0.535</vector3>
                     <vector3 dictRef="g:coupling.g">-0.14 -0.051 0.191</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.131 -0.047 0.179</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</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">0.127 0.7319 -0.6694 0.7329 -0.524 -0.4339 0.6684 0.4355 0.603</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -1.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.557 -0.029 0.586</vector3>
                     <vector3 dictRef="g:coupling.g">-0.199 -0.01 0.209</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.186 -0.01 0.196</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</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">-0.0964 0.6628 0.7426 0.5322 -0.5961 0.6012 0.8411 0.4531 -0.2952</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -8.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.153 -0.111 0.264</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.04 0.094</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.037 0.088</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</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">-0.0271 0.9573 0.2878 0.4954 -0.2372 0.8356 0.8682 0.1652 -0.4678</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -2.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.484 -0.126 0.609</vector3>
                     <vector3 dictRef="g:coupling.g">-0.173 -0.045 0.217</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.161 -0.042 0.203</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</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">-0.2358 0.495 0.8363 -0.5611 0.6333 -0.5331 0.7935 0.5949 -0.1284</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -2.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.492 -0.107 0.598</vector3>
                     <vector3 dictRef="g:coupling.g">-0.175 -0.038 0.213</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.164 -0.036 0.2</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</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">-0.1858 0.7585 0.6247 0.2216 -0.587 0.7787 0.9573 0.2831 -0.059</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.38 -0.19 0.57</vector3>
                     <vector3 dictRef="g:coupling.g">-0.136 -0.068 0.204</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.127 -0.064 0.19</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">-0.1508 0.0718 0.986 0.7248 0.6862 0.0609 -0.6722 0.7238 -0.1555</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -6.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.151 -0.086 0.237</vector3>
                     <vector3 dictRef="g:coupling.g">-0.054 -0.031 0.084</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.05 -0.029 0.079</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</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">-0.2497 0.2598 0.9328 0.6897 0.7239 -0.017 0.6797 -0.6391 0.3599</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -1.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.519 -0.065 0.584</vector3>
                     <vector3 dictRef="g:coupling.g">-0.185 -0.023 0.209</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.173 -0.022 0.195</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</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">-0.1824 -0.4691 0.8641 0.5925 0.6489 0.4773 0.7846 -0.5991 -0.1596</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -2.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.494 -0.103 0.598</vector3>
                     <vector3 dictRef="g:coupling.g">-0.176 -0.037 0.213</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.165 -0.034 0.199</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</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">-0.2807 -0.0436 0.9588 0.4434 0.8801 0.1698 0.8512 -0.4728 0.2277</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -3.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.382 -0.178 0.56</vector3>
                     <vector3 dictRef="g:coupling.g">-0.136 -0.063 0.2</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.127 -0.059 0.187</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12656.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-07-13T15:04:34.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-14.50720 -14.50713 -10.35489 -10.34850 -10.34845 -10.34620 -10.34196 -10.34130 -10.31064 -10.31057 -10.30905 -10.30900 -10.30658 -10.30652 -10.30616 -10.30609 -10.30464 -10.30453 -10.30070 -10.30062 -10.30003 -6.93539 -6.79633 -4.95704 -4.94312 -4.94282 -1.99078 -1.98676 -1.98649 -1.97467 -1.97467 -1.13606 -1.04161 -0.96210 -0.94565 -0.92170 -0.88237 -0.85279 -0.84597 -0.84068 -0.83086 -0.78699 -0.78664 -0.76223 -0.75814 -0.73111 -0.70580 -0.70027 -0.67846 -0.67626 -0.65363 -0.62927 -0.61886 -0.58939 -0.57644 -0.56731 -0.56063 -0.55651 -0.54611 -0.54425 -0.53885 -0.53544 -0.53527 -0.52721 -0.52278 -0.51671 -0.51273 -0.50747 -0.48123 -0.48089 -0.47150 -0.46484 -0.45586 -0.45047 -0.44694 -0.44079 -0.43365 -0.43035 -0.43025 -0.41794 -0.40689 -0.37705 -0.37611 -0.35312 -0.33783 -0.33604 -0.33387 -0.32112 -0.31827 -0.31697 -0.19784</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="358">0.03645 0.05336 0.05567 0.05677 0.05720 0.09754 0.12223 0.14100 0.14324 0.14494 0.15908 0.17773 0.18060 0.18621 0.18823 0.18973 0.19041 0.19561 0.19842 0.20496 0.20769 0.21813 0.22221 0.22585 0.22664 0.22922 0.23340 0.24065 0.24389 0.24521 0.24764 0.26426 0.26720 0.26909 0.27442 0.29360 0.29726 0.30747 0.31819 0.32359 0.33419 0.35273 0.35356 0.36116 0.36462 0.37786 0.38267 0.38416 0.39422 0.40562 0.41081 0.42747 0.43314 0.43540 0.44115 0.44821 0.45251 0.45706 0.46152 0.46351 0.47032 0.47565 0.48370 0.48807 0.50068 0.50079 0.50539 0.52182 0.52250 0.53251 0.53818 0.54381 0.55029 0.55269 0.56342 0.56726 0.57176 0.57247 0.57540 0.58158 0.58310 0.58520 0.59257 0.60249 0.61109 0.61836 0.61985 0.63004 0.64315 0.65491 0.65882 0.66925 0.66978 0.67200 0.68884 0.69539 0.69798 0.70020 0.70379 0.71387 0.71580 0.71935 0.72076 0.72420 0.72776 0.73170 0.73494 0.73778 0.73818 0.74316 0.74544 0.74958 0.75089 0.77083 0.77176 0.77576 0.77728 0.77984 0.78485 0.78569 0.78839 0.79184 0.79734 0.79799 0.80747 0.80776 0.81461 0.81550 0.81821 0.83623 0.83968 0.84138 0.84229 0.85575 0.86448 0.87025 0.87307 0.87392 0.88670 0.89372 0.90375 0.91539 0.92174 0.92457 0.93033 0.96127 0.97307 0.98491 1.00171 1.00418 1.02142 1.03441 1.06618 1.07994 1.08666 1.10604 1.11484 1.12046 1.12844 1.16404 1.16712 1.17069 1.17433 1.19246 1.21489 1.23228 1.23251 1.25957 1.26803 1.27256 1.28432 1.29576 1.30094 1.32000 1.32015 1.33191 1.33326 1.34187 1.34577 1.34694 1.36989 1.37787 1.37836 1.38090 1.38434 1.41070 1.41849 1.42494 1.47941 1.50542 1.54165 1.54347 1.56742 1.57332 1.60285 1.60311 1.61585 1.61666 1.61810 1.65982 1.65986 1.66799 1.67186 1.69037 1.70513 1.71345 1.72971 1.75539 1.75605 1.76091 1.76312 1.76918 1.78290 1.79415 1.79982 1.81993 1.83307 1.83473 1.83538 1.83778 1.84141 1.84209 1.84647 1.84706 1.86256 1.86862 1.87117 1.87306 1.87352 1.88547 1.88814 1.88848 1.89883 1.90430 1.91030 1.91222 1.92236 1.92413 1.92931 1.93611 1.95009 1.96091 1.96322 1.99194 1.99213 1.99295 2.00148 2.00205 2.00502 2.02749 2.02819 2.03300 2.05959 2.06213 2.06519 2.07035 2.07227 2.07479 2.07681 2.09482 2.11102 2.12207 2.16687 2.17336 2.19741 2.19990 2.20592 2.22590 2.22966 2.23111 2.23194 2.23252 2.24077 2.25052 2.27023 2.27160 2.27410 2.27518 2.33975 2.34326 2.35292 2.36263 2.36430 2.37131 2.38273 2.38994 2.39745 2.40296 2.41538 2.42634 2.42890 2.43468 2.43699 2.46333 2.46514 2.46665 2.49334 2.52395 2.54453 2.55769 2.59664 2.60227 2.61412 2.61452 2.65034 2.65598 2.66266 2.67649 2.68746 2.70364 2.70391 2.71284 2.71801 2.72864 2.72912 2.74355 2.78963 2.79376 2.80195 2.80367 2.81416 2.82101 2.82193 2.82664 2.84314 2.91239 2.93818 2.93905 2.95762 2.95907 2.96787 2.97035 2.97472 2.98115 2.98904 3.00124 3.01083 3.01217 3.03020 3.05392 3.10316 3.13171 3.13205 3.16069 3.16888 3.21450 3.23675 3.29470 3.36873 3.43814 3.51107 3.58494 3.76037 3.76242 18.95704 19.11048 19.68543 56.74757</array>
                     <array dataType="xsd:double" dictRef="g:betaocc" size="90">-14.50373 -14.50366 -10.35425 -10.34883 -10.34878 -10.34516 -10.34180 -10.34115 -10.31036 -10.31029 -10.30915 -10.30911 -10.30661 -10.30657 -10.30603 -10.30594 -10.30436 -10.30425 -10.30072 -10.30064 -10.30005 -6.93536 -6.79327 -4.95715 -4.94304 -4.94275 -1.99079 -1.98679 -1.98651 -1.97458 -1.97458 -1.13051 -1.03527 -0.96166 -0.94448 -0.92077 -0.88042 -0.85102 -0.84559 -0.83918 -0.82989 -0.78687 -0.78652 -0.76179 -0.75507 -0.72983 -0.70493 -0.69963 -0.67727 -0.66970 -0.65163 -0.62834 -0.61798 -0.58860 -0.56889 -0.56598 -0.55490 -0.55216 -0.54499 -0.53828 -0.53655 -0.53519 -0.53501 -0.52446 -0.52217 -0.51503 -0.51246 -0.50491 -0.48104 -0.48068 -0.46922 -0.46375 -0.45585 -0.44989 -0.44635 -0.43819 -0.43305 -0.43005 -0.42995 -0.41194 -0.39299 -0.37350 -0.37204 -0.34570 -0.33677 -0.33492 -0.32203 -0.31811 -0.31531 -0.31473</array>
                     <array dataType="xsd:double" dictRef="g:betavirt" size="359">0.00368 0.04258 0.05453 0.05652 0.05790 0.07168 0.10391 0.12267 0.14339 0.14530 0.15940 0.16899 0.17789 0.18098 0.18639 0.18828 0.18986 0.19070 0.19604 0.19868 0.20528 0.20794 0.22022 0.22312 0.22652 0.22739 0.22985 0.23372 0.24094 0.24546 0.24660 0.24816 0.26625 0.26848 0.27335 0.27562 0.29411 0.29826 0.30944 0.32027 0.32802 0.33512 0.35321 0.35461 0.36223 0.36473 0.37790 0.38349 0.38500 0.39497 0.40643 0.41173 0.42756 0.43353 0.43589 0.44191 0.44880 0.45426 0.45855 0.46251 0.46675 0.47402 0.47560 0.48578 0.49720 0.50148 0.50181 0.50599 0.52304 0.52346 0.53297 0.53909 0.54415 0.55113 0.55476 0.56503 0.56839 0.57235 0.57265 0.57604 0.58319 0.58362 0.58667 0.59534 0.60320 0.61212 0.61915 0.62091 0.63040 0.64338 0.65531 0.65994 0.66980 0.67009 0.67235 0.69083 0.69626 0.69892 0.70103 0.70503 0.71529 0.71593 0.71973 0.72236 0.72479 0.72815 0.73319 0.73592 0.73825 0.73906 0.74348 0.74610 0.74990 0.75210 0.77142 0.77220 0.77610 0.77788 0.78129 0.78520 0.78600 0.78884 0.79243 0.79797 0.79882 0.80759 0.80795 0.81470 0.81578 0.81876 0.83671 0.84007 0.84210 0.84233 0.85896 0.86648 0.87076 0.87396 0.87838 0.88692 0.89703 0.90547 0.91722 0.92249 0.92918 0.93258 0.96486 0.97709 0.98547 1.00279 1.00586 1.02340 1.03630 1.06803 1.08263 1.08721 1.11608 1.11912 1.12256 1.13595 1.16483 1.16741 1.17272 1.17675 1.19674 1.22734 1.23263 1.23289 1.26338 1.26995 1.27456 1.28496 1.29871 1.30245 1.32058 1.32106 1.33319 1.33390 1.34187 1.34681 1.34884 1.37048 1.37851 1.37910 1.38145 1.38471 1.41396 1.41946 1.42651 1.48222 1.51668 1.54284 1.54390 1.57389 1.58725 1.60333 1.60385 1.61599 1.61675 1.61819 1.66037 1.66039 1.67319 1.67415 1.69211 1.70554 1.71425 1.73035 1.75593 1.75662 1.76202 1.76459 1.77164 1.78350 1.79474 1.80023 1.82067 1.83351 1.83531 1.83597 1.83825 1.84187 1.84260 1.84704 1.84770 1.86310 1.86930 1.87272 1.87390 1.87455 1.88657 1.88826 1.88858 1.90080 1.90517 1.91057 1.91242 1.92241 1.92529 1.92989 1.93703 1.95437 1.96245 1.96451 1.99220 1.99232 1.99948 2.00229 2.00595 2.00737 2.02816 2.02903 2.03466 2.06258 2.06414 2.06561 2.07079 2.07270 2.07568 2.07885 2.09900 2.11175 2.12304 2.16763 2.17881 2.19762 2.20100 2.20672 2.22623 2.23001 2.23162 2.23239 2.23296 2.24112 2.25152 2.27103 2.27283 2.27466 2.27581 2.34118 2.34513 2.35458 2.36483 2.36561 2.37189 2.38346 2.39043 2.39844 2.40419 2.41593 2.42678 2.42910 2.43517 2.43738 2.46493 2.46531 2.46723 2.49535 2.52398 2.54822 2.56361 2.60020 2.60319 2.61461 2.61500 2.65222 2.65822 2.66317 2.67777 2.68971 2.70380 2.70408 2.71536 2.71883 2.72998 2.73053 2.74638 2.78993 2.79950 2.80243 2.80468 2.81434 2.82157 2.82681 2.82715 2.84573 2.91993 2.93853 2.93941 2.95917 2.96025 2.96937 2.97043 2.97507 2.98366 2.99304 3.00353 3.01103 3.01237 3.03027 3.05788 3.10429 3.13187 3.13221 3.16209 3.16994 3.21501 3.23721 3.29550 3.37034 3.44068 3.51342 3.58609 3.76094 3.76294 18.95717 19.11061 19.68506 56.74759</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.43161731e-02 4.70067170e-03 1.57680535e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.23681509e+02 5.06181968e-01 3.39985700e+02 -1.31166481e+01 3.18578100e-01 1.80758283e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.4802 -0.0009 -0.0006 0.0001 2.0604 5.7818 13.8187 14.1030 18.4472</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="132">13.4689 14.0579 18.4327 19.8289 33.3752 35.6273 41.8047 48.0647 66.6870 87.7070 104.0509 137.6507 205.9180 244.8172 255.8608 257.1457 257.4181 265.2879 282.8787 289.6075 311.1038 311.9216 345.0774 399.4710 399.5158 408.8521 411.5570 426.7357 428.4677 449.0383 471.9245 513.4778 538.3060 580.9201 618.5779 625.6248 644.7005 649.5109 668.4738 721.1933 724.2197 726.7412 728.8870 739.8697 789.1955 796.6850 800.0645 829.3023 838.1776 864.0634 870.6326 873.2817 950.1722 950.2071 958.0385 960.4028 968.3469 971.7326 1009.6183 1015.7754 1017.8119 1024.1085 1026.4785 1038.9117 1040.1944 1045.2192 1045.3411 1061.1430 1062.2791 1109.9701 1111.3999 1124.2917 1144.1681 1165.2743 1168.8089 1177.1622 1177.3895 1195.4912 1196.9188 1260.7762 1261.5966 1261.9147 1277.8614 1327.2308 1332.5595 1356.7665 1371.6011 1373.0420 1397.7130 1398.0791 1410.2703 1419.5074 1450.0842 1451.3772 1463.3854 1463.7613 1477.6368 1478.3672 1478.5314 1494.8788 1502.0405 1507.9468 1559.0002 1560.8735 1656.5514 1679.8210 1682.5137 1697.4946 1699.7803 2572.7022 2658.0164 3036.5846 3036.7648 3041.2327 3132.2246 3132.7911 3136.0410 3163.7232 3165.7730 3166.9955 3204.8101 3205.0209 3212.7715 3212.9384 3220.7950 3220.9626 3229.6348 3229.7483 3236.4141 3237.6475 3296.4053 3317.7178</array>
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="46">6 6 1 1 7 7 6 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 5 1 1 6 6 1 1 1 6 1 1 1 6 1 1 1 53</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="46">12.00000 12.00000 1.00783 1.00783 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 1.00783 1.00783 11.00931 1.00783 1.00783 12.00000 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 126.90040</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">417.09583</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99992 0.0043 0.01159 -0.0043 0.99999 -1.9E-4 -0.01159 1.4E-4 0.99993</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.00879 0.00777 0.00445</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.18306 0.16194 0.09279</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">997222.6</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="132">19.38 20.23 26.52 28.53 48.02 51.26 60.15 69.15 95.95 126.19 149.71 198.05 296.27 352.24 368.13 369.98 370.37 381.69 407.00 416.68 447.61 448.79 496.49 574.75 574.81 588.25 592.14 613.98 616.47 646.07 678.99 738.78 774.50 835.81 890.00 900.13 927.58 934.50 961.78 1037.64 1041.99 1045.62 1048.71 1064.51 1135.48 1146.25 1151.11 1193.18 1205.95 1243.19 1252.65 1256.46 1367.09 1367.14 1378.40 1381.81 1393.24 1398.11 1452.62 1461.47 1464.40 1473.46 1476.87 1494.76 1496.61 1503.84 1504.01 1526.75 1528.38 1597.00 1599.06 1617.60 1646.20 1676.57 1681.66 1693.67 1694.00 1720.05 1722.10 1813.98 1815.16 1815.61 1838.56 1909.59 1917.26 1952.08 1973.43 1975.50 2011.00 2011.52 2029.06 2042.35 2086.35 2088.21 2105.49 2106.03 2125.99 2127.04 2127.28 2150.80 2161.10 2169.60 2243.05 2245.75 2383.41 2416.89 2420.76 2442.32 2445.60 3701.54 3824.29 4368.97 4369.23 4375.66 4506.57 4507.39 4512.06 4551.89 4554.84 4556.60 4611.01 4611.31 4622.46 4622.70 4634.01 4634.25 4646.72 4646.89 4656.48 4658.25 4742.79 4773.46</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.379822</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.403310</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.404254</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.319516</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1168.698068</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1168.674580</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1168.673636</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1168.758374</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">253.081</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">88.180</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">178.347</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">1.377</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.975</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">36.012</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">251.303</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">82.219</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">96.983</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.419</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.334</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.796</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.651</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.618</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.489</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.172</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.895</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.970</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.249</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.958</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.711</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.946</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.377</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.916</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.836</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.831</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.080</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.660</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.771</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.768</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.666</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.753</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.690</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.667</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.751</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.681</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.667</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.750</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.679</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.671</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.737</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.627</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.682</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.705</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.516</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.686</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.693</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.476</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.700</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.653</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.356</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.700</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.352</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.723</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.585</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.189</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.766</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.471</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.965</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.766</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.471</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.964</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.773</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.451</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.931</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.776</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.445</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.921</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.788</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.412</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.869</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.790</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.408</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.864</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.808</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.363</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.799</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.829</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.312</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.732</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.869</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.220</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.625</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.893</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.165</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.569</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.938</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.073</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.484</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.993</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.419</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.548259e+28</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">27.738986</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">63.871375</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.494765e+12</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">11.694399</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">26.927349</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.200000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.301030</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.693147</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.334817e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.524808</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.629095</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.165481e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.218749</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.621784</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0618 0.0119 4.0078</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0083</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-131.8407 -140.2956 -166.3794</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0192 -5.6749 0.0831</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.3312 5.8763 -20.2075 -0.0192 -5.6749 0.0831</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">122.8997 -0.0138 18.8981 2.4594 -1.7837 35.0444 46.6398 -1.4689 -24.0504 -0.7650</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6830.8537 -6324.1232 -849.4384 -3.2180 -94.0488 0.1483 1.1789 -109.7189 0.7095 -2193.4099 -1353.9209 -1410.0422 4.9560 -5.3678 -5.6083</array>
                  </list>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.84" size="3">0.000001030 -0.000001294 -0.000002314</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.85" size="3">-0.000002476 0.000000063 -0.000000445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.86" size="3">0.000000272 -0.000000948 0.000002432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.87" size="3">-0.000006603 -0.000003916 -0.000000531</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.89" size="3">0.000003899 -0.000000658 -0.000001460</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.91" size="3">0.000104584 0.000004155 0.000038676</array>
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                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.54564127"
                        y3="-2.23788657"
                        z3="-1.22595498"/>
                  <atom elementType="H"
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                        z3="-1.69589243"/>
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                        x3="-1.00927687"
                        y3="-1.24621216"
                        z3="-0.38039665"/>
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                        x3="0.0539897"
                        y3="-0.62151554"
                        z3="0.26717344"/>
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                        id="a8"
                        x3="2.52974573"
                        y3="-0.97653394"
                        z3="0.06973253"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.35870886"
                        y3="-2.02915385"
                        z3="0.46483766"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.03823118"
                        y3="0.32055163"
                        z3="-0.02488626"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.69917096"
                        y3="-1.78455142"
                        z3="0.7564471"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.94549965"
                        y3="-3.03585481"
                        z3="0.55642687"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.37428763"
                        y3="0.55783522"
                        z3="0.28266863"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.38405702"
                        y3="1.13415257"
                        z3="-0.3402037"/>
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                        id="a15"
                        x3="5.20932681"
                        y3="-0.49065966"
                        z3="0.67048496"/>
                  <atom elementType="H"
                        id="a16"
                        x3="5.34333601"
                        y3="-2.61016793"
                        z3="1.06606608"/>
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                        id="a17"
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                        y3="1.57404851"
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                        x3="-2.88043433"
                        y3="0.3260718"
                        z3="-0.34868608"/>
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                        x3="-3.25547945"
                        y3="-2.01837"
                        z3="0.12749067"/>
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                        z3="-0.18294488"/>
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                        x3="1.02197947"
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                        z3="-2.11977521"/>
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                        x3="0.82505628"
                        y3="4.40786815"
                        z3="-3.41864676"/>
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                        x3="0.65230633"
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                        z3="-2.15813661"/>
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                        id="a45"
                        x3="-1.19008099"
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                        z3="-3.03867777"/>
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                        id="a46"
                        x3="0.10488369"
                        y3="3.20078506"
                        z3="-0.71233774"/>
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               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">393.9321699999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H14BN2.C4H9I/c16-15-17(13-7-3-1-4-8-13)11-12-18(15)14-9-5-2-6-10-14;1-4(2,3)5/h1-12H,16H2;1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,26,11,13,22,24,9,10,20,21,1,2,8,19,7,30,5,6;34,38,42,33,46/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3;/rA:46nC3C3HHNNC3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHBHHCCHHHCHHHCHHHI/rB:s1;s1;s2;s1;s2;s5s6;s5;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s6;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s7;s30;s30;;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;s33;/rC:.8042,-2.2389,-1.1551;-.5456,-2.2379,-1.226;1.5384,-2.8282,-1.6959;-1.2203,-2.8262,-1.8403;1.1784,-1.2477,-.2656;-1.0093,-1.2462,-.3804;.054,-.6215,.2672;2.5297,-.9765,.0697;3.3587,-2.0292,.4648;3.0382,.3206,-.0249;4.6992,-1.7846,.7564;2.9455,-3.0359,.5564;4.3743,.5578,.2827;2.3841,1.1342,-.3402;5.2093,-.4907,.6705;5.3433,-2.6102,1.0661;4.7673,1.574,.2109;6.2576,-.298,.9075;-2.3878,-.9707,-.1896;-2.8804,.3261,-.3487;-3.2555,-2.0184,.1275;-4.2404,.5686,-.1829;-2.1949,1.1353,-.6027;-4.6183,-1.7688,.2769;-2.8562,-3.0247,.2704;-5.1135,-.4749,.1266;-4.6213,1.5847,-.3045;-5.2932,-2.5903,.526;-6.1802,-.2784,.2525;-.0048,.396,1.3787;-1.0803,.7781,1.7727;1.022,.778,1.8862;.2077,4.9144,-2.1198;.8251,4.4079,-3.4186;.2178,3.6133,-3.8754;.886,5.2453,-4.1356;1.8422,4.0207,-3.2622;1.077,5.988,-1.4746;.6523,6.3386,-.5231;2.0981,5.6263,-1.2862;1.1427,6.8526,-2.1581;-1.2159,5.4136,-2.3411;-1.856,4.6359,-2.782;-1.6782,5.7542,-1.4036;-1.1901,6.2689,-3.0387;.1049,3.2008,-.7123;</scalar>
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            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jul-2025</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:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H23BIN2)]</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">guess=read</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=allcheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=(XQC)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfprint</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfinput</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="2">
               <atomArray>
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                        id="a1"
                        x3="0.804189"
                        y3="-2.23889"
                        z3="-1.155121">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.545641"
                        y3="-2.237887"
                        z3="-1.225955">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a3"
                        x3="1.538393"
                        y3="-2.828188"
                        z3="-1.695892">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a4"
                        x3="-1.22029"
                        y3="-2.826246"
                        z3="-1.840336">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a5"
                        x3="1.178424"
                        y3="-1.247748"
                        z3="-0.265551">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.009277"
                        y3="-1.246212"
                        z3="-0.380397">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="0.05399"
                        y3="-0.621516"
                        z3="0.267173">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="2.529746"
                        y3="-0.976534"
                        z3="0.069733">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a9"
                        x3="3.358709"
                        y3="-2.029154"
                        z3="0.464838">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a10"
                        x3="3.038231"
                        y3="0.320552"
                        z3="-0.024886">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a11"
                        x3="4.699171"
                        y3="-1.784551"
                        z3="0.756447">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a12"
                        x3="2.9455"
                        y3="-3.035855"
                        z3="0.556427">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a13"
                        x3="4.374288"
                        y3="0.557835"
                        z3="0.282669">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="2.384057"
                        y3="1.134153"
                        z3="-0.340204">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a15"
                        x3="5.209327"
                        y3="-0.49066"
                        z3="0.670485">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a16"
                        x3="5.343336"
                        y3="-2.610168"
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                     <property dictRef="g:atomicType">
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                  </atom>
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                        id="a17"
                        x3="4.767283"
                        y3="1.574049"
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                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="6.257648"
                        y3="-0.297991"
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                     </property>
                  </atom>
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                        id="a19"
                        x3="-2.387767"
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                     </property>
                  </atom>
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                        id="a20"
                        x3="-2.880434"
                        y3="0.326072"
                        z3="-0.348686">
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                     </property>
                  </atom>
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                        id="a21"
                        x3="-3.255479"
                        y3="-2.01837"
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                  </atom>
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                        id="a22"
                        x3="-4.240406"
                        y3="0.568634"
                        z3="-0.182945">
                     <property dictRef="g:atomicType">
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                  </atom>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.194933"
                        y3="1.135332"
                        z3="-0.602667">
                     <property dictRef="g:atomicType">
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                  </atom>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.618282"
                        y3="-1.768797"
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                        id="a25"
                        x3="-2.856192"
                        y3="-3.024715"
                        z3="0.270392">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.113468"
                        y3="-0.474933"
                        z3="0.12662">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.621302"
                        y3="1.584707"
                        z3="-0.30447">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.29316"
                        y3="-2.590339"
                        z3="0.525999">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.180152"
                        y3="-0.27843"
                        z3="0.252463">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a30"
                        x3="-0.004783"
                        y3="0.395976"
                        z3="1.378749">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.080314"
                        y3="0.778118"
                        z3="1.772713">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="1.021979"
                        y3="0.777967"
                        z3="1.886219">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a33"
                        x3="0.207732"
                        y3="4.91436"
                        z3="-2.119775">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a34"
                        x3="0.825056"
                        y3="4.407868"
                        z3="-3.418647">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="0.217814"
                        y3="3.613272"
                        z3="-3.875448">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="0.886005"
                        y3="5.245254"
                        z3="-4.135593">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="1.842153"
                        y3="4.02067"
                        z3="-3.262221">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a38"
                        x3="1.077037"
                        y3="5.988033"
                        z3="-1.474633">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="0.652306"
                        y3="6.338601"
                        z3="-0.523137">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="2.098075"
                        y3="5.626344"
                        z3="-1.286205">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="1.142726"
                        y3="6.852574"
                        z3="-2.158137">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a42"
                        x3="-1.215884"
                        y3="5.413583"
                        z3="-2.341106">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.855964"
                        y3="4.635857"
                        z3="-2.782042">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.678216"
                        y3="5.754224"
                        z3="-1.403562">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.190081"
                        y3="6.268926"
                        z3="-3.038678">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="I"
                        id="a46"
                        x3="0.104884"
                        y3="3.200785"
                        z3="-0.712338">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
               </bondArray>
               <formula concise="C19H23BIN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">393.9321699999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H14BN2.C4H9I/c16-15-17(13-7-3-1-4-8-13)11-12-18(15)14-9-5-2-6-10-14;1-4(2,3)5/h1-12H,16H2;1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,26,11,13,22,24,9,10,20,21,1,2,8,19,7,30,5,6;34,38,42,33,46/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3;/rA:46nC3C3HHNNC3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHBHHCCHHHCHHHCHHHI/rB:s1;s1;s2;s1;s2;s5s6;s5;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s6;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s7;s30;s30;;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;s33;/rC:.8042,-2.2389,-1.1551;-.5456,-2.2379,-1.226;1.5384,-2.8282,-1.6959;-1.2203,-2.8262,-1.8403;1.1784,-1.2477,-.2656;-1.0093,-1.2462,-.3804;.054,-.6215,.2672;2.5297,-.9765,.0697;3.3587,-2.0292,.4648;3.0382,.3206,-.0249;4.6992,-1.7846,.7564;2.9455,-3.0359,.5564;4.3743,.5578,.2827;2.3841,1.1342,-.3402;5.2093,-.4907,.6705;5.3433,-2.6102,1.0661;4.7673,1.574,.2109;6.2576,-.298,.9075;-2.3878,-.9707,-.1896;-2.8804,.3261,-.3487;-3.2555,-2.0184,.1275;-4.2404,.5686,-.1829;-2.1949,1.1353,-.6027;-4.6183,-1.7688,.2769;-2.8562,-3.0247,.2704;-5.1135,-.4749,.1266;-4.6213,1.5847,-.3045;-5.2932,-2.5903,.526;-6.1802,-.2784,.2525;-.0048,.396,1.3787;-1.0803,.7781,1.7727;1.022,.778,1.8862;.2077,4.9144,-2.1198;.8251,4.4079,-3.4186;.2178,3.6133,-3.8754;.886,5.2453,-4.1356;1.8422,4.0207,-3.2622;1.077,5.988,-1.4746;.6523,6.3386,-.5231;2.0981,5.6263,-1.2862;1.1427,6.8526,-2.1581;-1.2159,5.4136,-2.3411;-1.856,4.6359,-2.782;-1.6782,5.7542,-1.4036;-1.1901,6.2689,-3.0387;.1049,3.2008,-.7123;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=2Ph_Bh2_tBuI_add1.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 guess=read geom=allcheck SCF=(XQC) gfprint gfinput</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=7,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=6/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</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.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">12 12 1 1 14 14 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 1 1 2 2 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "2Ph_Bh2_tBuI_add1.chk"</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2TZVPP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1196</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">1054</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1054</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1622</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1196</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">90</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2038.6690043513</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0358669556</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 1.351688 0.000000 1.085708 2.216415 0.000000 2.216534 1.085717 2.762463 0.000000 1.383383 2.207975 2.161769 3.274971 0.000000 2.207774 1.383237 3.274721 2.161586 2.190714 0.000000 2.280706 2.280712 3.305523 3.305483 1.392952 1.392885 0.000000 2.464012 3.567607 2.743872 4.597017 1.418465 3.577712 2.508862 0.000000 3.032132 4.259847 2.936113 5.188103 2.428519 4.517380 3.597455 1.396888 0.000000 3.580379 4.564243 3.867342 5.597606 2.444660 4.354705 3.143006 1.396403 2.421498 0.000000 4.362499 5.625254 4.134448 6.547398 3.705171 5.845391 4.813497 2.414720 1.393451 2.792966 0.000000 2.854778 4.000213 2.663835 4.810635 2.644906 4.440801 3.778033 2.156508 1.092052 3.407637 2.163592 0.000000 4.757574 5.856424 4.839644 6.874478 3.711363 5.716381 4.478402 2.408727 2.785157 1.391381 2.411802 3.876982 0.000000 3.812805 4.553936 4.272374 5.561157 2.670688 4.145174 2.980015 2.155057 3.406544 1.090557 3.883456 4.302107 2.163592 0.000000 5.078817 6.306262 4.953739 7.286917 4.206842 6.351869 5.172744 2.788751 2.415376 2.419765 1.393486 3.408217 1.395361 3.412280 0.000000 5.067087 6.330245 4.706754 7.181577 4.579944 6.656450 5.707027 3.402606 2.153555 3.884946 1.091996 2.488084 3.404264 4.975426 2.160268 0.000000 5.666632 6.694973 5.782854 7.708523 4.590150 6.455400 5.199884 3.395877 3.877063 2.148601 3.403295 4.968850 1.091916 2.485363 2.160928 4.309380 0.000000 6.145040 7.389139 5.954047 8.358348 5.298726 7.440826 6.244999 3.880651 3.405391 3.408299 2.159055 4.311548 2.160982 4.314208 1.091904 2.491443 2.492159 0.000000 3.567770 2.464362 4.597141 2.744224 3.577740 1.418632 2.508546 4.924352 5.879677 5.579964 7.195977 5.767592 6.948738 5.217613 7.660686 8.002158 7.604674 8.740675 0.000000 4.561339 3.576974 5.593778 3.862409 4.354096 2.444241 3.144527 5.580493 6.718319 5.927519 7.945217 6.786994 7.285830 5.326156 8.194510 8.846097 7.769054 9.245101 1.396316 0.000000 4.263172 3.036976 5.192470 2.943977 4.517504 2.428910 3.594899 5.878570 6.622794 6.715993 7.982902 6.298524 8.054456 6.477770 8.618682 8.670108 8.790742 9.698848 1.396802 2.421531 0.000000 5.854507 4.755598 6.871821 4.836657 5.715749 3.711179 4.478939 6.948837 8.056964 7.284578 9.291715 8.073181 8.627274 6.650417 9.547140 10.174130 9.072180 10.590049 2.408722 1.391341 2.785506 0.000000 4.548110 3.806212 5.553589 4.263314 4.143942 2.669632 2.983419 5.218686 6.480468 5.327636 7.609309 6.720591 6.653719 4.586506 7.686861 8.581313 7.023309 8.705229 2.154821 1.090560 3.406424 2.163625 0.000000 5.628035 4.366340 6.551240 4.140906 5.845299 3.705403 4.811078 7.194782 7.983452 7.942206 9.329800 7.674267 9.288679 7.605304 9.918189 10.028189 9.963322 10.993033 2.414487 2.792832 1.393496 2.412013 3.883320 0.000000 4.005996 2.863006 4.818432 2.677824 4.441056 2.645316 3.774194 5.765730 6.297138 6.783969 7.671882 5.808750 8.069366 6.717829 8.463694 8.248467 8.903344 9.534305 2.156369 3.407583 1.092054 3.877334 4.301801 2.163870 0.000000 6.306589 5.079617 7.287429 4.955242 6.351295 4.206700 5.171447 7.659867 8.620196 8.191822 9.919661 8.466996 9.545076 7.682445 10.337124 10.713848 10.091317 11.399268 2.788418 2.419497 2.415434 1.395386 3.412134 1.393510 3.408424 0.000000 6.691745 5.663247 7.703995 5.777739 6.454544 4.589836 5.201206 7.605095 8.793884 7.768185 9.967380 8.907706 9.073028 7.019924 10.094501 10.898135 9.402728 11.106974 3.395893 2.148659 3.877399 1.091903 2.485584 3.403520 4.969190 2.161060 0.000000 6.334615 5.072721 7.187732 4.716298 6.656614 4.580380 5.703969 8.000650 8.670266 8.842445 10.027416 8.250753 10.170042 8.576818 10.711291 10.650217 10.892837 11.782256 3.402440 3.884813 2.153625 3.404410 4.975291 1.091997 2.488540 2.160263 4.309533 0.000000 7.389568 6.145966 8.359025 5.955787 7.440199 5.298591 6.243593 8.739740 9.700516 9.241985 10.994638 9.537993 10.587561 8.700134 11.399123 11.785149 11.103141 12.455050 3.880323 3.408070 3.405395 2.160953 4.314156 2.158987 4.311741 1.091909 2.492282 2.491284 0.000000 3.743988 3.743560 4.714875 4.714093 2.608741 2.607754 1.508093 3.165619 4.246124 3.351987 5.221986 4.599766 4.517062 3.034182 5.336169 6.143049 5.052153 6.318367 3.163277 3.355337 4.238130 4.517654 3.044571 5.213900 4.589131 5.331508 5.055547 6.132878 6.313361 0.000000 4.607158 4.286511 5.647504 5.105405 3.655209 2.956153 2.347822 4.360215 5.412600 4.516984 6.403321 5.677404 5.658749 4.073456 6.510321 7.296788 6.104674 7.466752 2.935764 2.818708 3.906207 3.722185 2.648095 4.608855 4.457831 4.532780 4.183763 5.536142 5.425477 1.207480 0.000000 4.289360 4.608518 5.109066 5.648481 2.959410 3.655250 2.348801 2.941302 3.919255 2.815462 4.622188 4.473647 3.722607 2.634214 4.541068 5.552138 4.179428 5.433958 4.358151 4.519717 5.404561 5.658441 4.082988 6.394417 5.666702 6.504588 6.107092 7.285374 7.460284 1.207346 2.105355 0.000000 7.242603 7.247145 7.867488 7.876186 6.507838 6.516072 6.030512 6.699874 8.051165 5.788208 8.562773 8.824021 6.489316 4.710969 7.875007 9.651038 6.113869 8.540152 6.715375 5.807402 8.068877 6.513261 4.728157 8.584806 8.839086 7.899743 6.140154 9.673698 8.567243 5.718446 5.824004 5.815559 0.000000 7.021636 7.131112 7.472432 7.681596 6.484819 6.675655 6.282875 6.638263 7.933228 5.755164 8.413455 8.700948 6.412451 4.756523 7.741989 9.475248 6.061811 8.388880 7.048261 6.310022 8.397762 7.132208 5.268735 9.024299 9.077659 8.466211 6.879765 10.097906 9.193008 6.308638 6.614812 6.430907 1.524693 0.000000 6.480109 6.468286 6.927250 6.904869 6.130550 6.110296 5.926346 6.478873 7.780763 5.798585 8.406754 8.443499 6.625851 4.830796 7.900820 9.456254 6.446288 8.640238 6.433293 5.730870 7.733219 6.540651 4.761578 8.342435 8.408352 7.820008 6.346968 9.392995 8.550963 6.164992 6.451741 6.471664 2.185250 1.099452 0.000000 8.056197 8.155550 8.459208 8.651808 7.564509 7.735161 7.382112 7.687476 8.955179 6.766290 9.374991 9.738241 7.325370 5.792262 8.642349 10.422702 6.887262 9.220327 8.057700 7.261204 9.385414 7.985880 6.234196 9.948060 10.090051 9.320980 7.642483 11.014038 9.984823 7.397091 7.663537 7.499157 2.152456 1.104057 1.782560 0.000000 6.685755 7.001248 7.032247 7.634171 6.097277 6.646473 6.099511 6.045390 7.265760 5.059823 7.616616 8.099011 5.564995 4.142925 6.867032 8.657965 5.158019 7.452088 7.228209 6.666451 8.599186 7.641728 5.629961 9.369114 9.175579 8.948483 7.513884 10.438809 9.756672 6.171562 6.663746 6.139563 2.185222 1.099489 1.783395 1.782303 0.000000 8.237644 8.388127 8.831056 9.116082 7.336803 7.608177 6.911342 7.280152 8.558204 6.169959 8.860623 9.436467 6.591435 5.153192 7.978145 9.929024 5.995191 8.486881 7.879111 6.999081 9.243375 7.701528 5.917332 9.781249 9.987244 9.091551 7.295864 10.870621 9.742598 6.370496 6.507122 6.200253 1.524688 2.517857 3.484490 2.769282 2.766114 0.000000 8.602082 8.688220 9.283884 9.446483 7.608931 7.765991 7.030348 7.575451 8.849860 6.492904 9.165154 9.711056 6.922407 5.488051 8.296383 10.227990 6.338206 8.804021 7.923352 6.975757 9.248409 7.572771 5.931871 9.703041 10.030500 8.949334 7.103398 10.778461 9.543015 6.274051 6.260341 6.071433 2.185260 3.484472 4.342141 3.781515 3.780359 1.099381 0.000000 7.972027 8.296926 8.482935 9.097520 7.010037 7.596588 6.754777 6.754472 7.953741 5.534099 8.115386 8.896466 5.773412 4.599618 7.136263 9.159968 5.078110 7.563857 8.052735 7.331942 9.439318 8.183761 6.250306 10.111417 10.090024 9.551335 7.902447 11.199478 10.284109 6.235442 6.554726 5.893133 2.185213 2.766327 3.780478 3.119832 2.558969 1.099473 1.783208 0.000000 9.152887 9.292793 9.699864 9.968169 8.318555 8.566318 7.932810 8.257248 9.522377 7.128184 9.784837 10.411525 7.484935 6.127489 8.857845 10.843620 6.827353 9.310792 8.805871 7.877509 10.161788 8.506902 6.800463 10.651127 10.929315 9.902142 8.025617 11.738560 10.501750 7.450771 7.569181 7.298783 2.152291 2.768824 3.781229 2.561194 3.118954 1.104049 1.782667 1.782301 0.000000 8.002974 7.761300 8.713732 8.255033 7.376582 6.945498 6.696127 7.789447 9.175759 7.028608 9.818139 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4.341983 2.766069 2.558902 3.780278 3.119850 1.099443 1.783970 0.000000 8.939117 8.721647 9.591930 9.173826 8.354665 7.973484 7.743032 8.717569 10.090799 7.895867 10.674491 10.798460 8.637713 6.813378 10.020095 11.763195 8.251790 10.684803 7.871722 6.738758 9.108774 7.067744 5.770412 9.346144 10.004880 8.419721 6.418028 10.393688 8.865681 7.443798 7.301404 7.700548 2.152467 2.769240 3.120072 2.561495 3.781411 2.768567 3.118844 3.781011 2.560856 1.104030 1.782183 1.782357 0.000000 5.502285 5.501467 6.274619 6.273242 4.597994 4.596447 3.946139 4.893014 6.270995 4.168076 6.936742 6.969544 5.118890 3.099046 6.449364 8.023171 5.023611 7.260969 4.887537 4.160330 6.263939 5.107838 3.093102 6.927018 6.963518 6.437853 5.011477 8.013081 7.248273 3.500232 3.667354 3.669279 2.219864 3.049558 3.191890 4.063087 3.192525 3.048758 3.190823 3.191468 4.062390 3.048571 3.191869 3.190186 4.062300 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H23BIN2(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="-3.045211"
                                 y3="0.719123"
                                 z3="1.53165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.065795"
                                 y3="-0.632408"
                                 z3="1.532289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="-3.44643"
                                 y3="1.430947"
                                 z3="2.246557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-3.488688"
                                 y3="-1.331192"
                                 z3="2.247581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.316835"
                                 y3="1.12716"
                                 z3="0.428598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.350272"
                                 y3="-1.063299"
                                 z3="0.429699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.88959"
                                 y3="0.024741"
                                 z3="-0.307913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.104615"
                                 y3="2.490765"
                                 z3="0.100596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.199175"
                                 y3="3.356817"
                                 z3="0.044138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.814722"
                                 y3="2.972934"
                                 z3="-0.130989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.001251"
                                 y3="4.707548"
                                 z3="-0.23525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-4.205697"
                                 y3="2.965081"
                                 z3="0.205488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.628237"
                                 y3="4.320273"
                                 z3="-0.423974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.033544"
                                 y3="2.289559"
                                 z3="-0.078469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.716696"
                                 y3="5.191919"
                                 z3="-0.474223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.859869"
                                 y3="5.380798"
                                 z3="-0.279563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.381539"
                                 y3="4.692794"
                                 z3="-0.607985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.562962"
                                 y3="6.248749"
                                 z3="-0.701664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.177176"
                                 y3="-2.433052"
                                 z3="0.103612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.90037"
                                 y3="-2.953947"
                                 z3="-0.115781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.296985"
                                 y3="-3.265251"
                                 z3="0.036322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.751753"
                                 y3="-4.306102"
                                 z3="-0.408045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.032503"
                                 y3="-2.296408"
                                 z3="-0.054372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.137332"
                                 y3="-4.621258"
                                 z3="-0.242222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.29251"
                                 y3="-2.842996"
                                 z3="0.188683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.865775"
                                 y3="-5.144129"
                                 z3="-0.469419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.247984"
                                 y3="-4.708951"
                                 z3="-0.582666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.015414"
                                 y3="-5.268271"
                                 z3="-0.29514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.742079"
                                 y3="-6.205012"
                                 z3="-0.696334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a30"
                                 x3="-1.208095"
                                 y3="0.01253"
                                 z3="-1.653185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.977445"
                                 y3="-1.045049"
                                 z3="-2.188288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.944878"
                                 y3="1.060049"
                                 z3="-2.192725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.084674"
                                 y3="-0.041522"
                                 z3="0.511138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.962142"
                                 y3="0.509863"
                                 z3="1.927349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.30054"
                                 y3="-0.109597"
                                 z3="2.549721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.9620"
                                 y3="0.517531"
                                 z3="2.395502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.577905"
                                 y3="1.540019"
                                 z3="1.931387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="4.972655"
                                 y3="0.845772"
                                 z3="-0.354238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.043527"
                                 y3="0.469617"
                                 z3="-1.384831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.604561"
                                 y3="1.881259"
                                 z3="-0.387632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.989881"
                                 y3="0.859623"
                                 z3="0.074694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="4.581962"
                                 y3="-1.482887"
                                 z3="0.519241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.931389"
                                 y3="-2.134502"
                                 z3="1.120189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.645872"
                                 y3="-1.897207"
                                 z3="-0.49714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.592889"
                                 y3="-1.509498"
                                 z3="0.962188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a46"
                                 x3="2.055218"
                                 y3="-0.038721"
                                 z3="-0.388359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a33 a46" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a38" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a41" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                        </bondArray>
                        <formula concise="C19H23BIN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">393.9321699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C15H14BN2.C4H9I/c16-15-17(13-7-3-1-4-8-13)11-12-18(15)14-9-5-2-6-10-14;1-4(2,3)5/h1-12H,16H2;1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,26,11,13,22,24,9,10,20,21,1,2,8,19,7,30,5,6;34,38,42,33,46/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3;/rA:46nC3C3HHNNC3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHBHHCCHHHCHHHCHHHI/rB:s1;s1;s2;s1;s2;s5s6;s5;s8;s8;s9;s9;s10;s10;s11s13;s11;s13;s15;s6;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s7;s30;s30;;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;s33;/rC:-3.0452,.7191,1.5316;-3.0658,-.6324,1.5323;-3.4464,1.4309,2.2466;-3.4887,-1.3312,2.2476;-2.3168,1.1272,.4286;-2.3503,-1.0633,.4297;-1.8896,.0247,-.3079;-2.1046,2.4908,.1006;-3.1992,3.3568,.0441;-.8147,2.9729,-.131;-3.0013,4.7075,-.2352;-4.2057,2.9651,.2055;-.6282,4.3203,-.424;.0335,2.2896,-.0785;-1.7167,5.1919,-.4742;-3.8599,5.3808,-.2796;.3815,4.6928,-.608;-1.563,6.2487,-.7017;-2.1772,-2.4331,.1036;-.9004,-2.9539,-.1158;-3.297,-3.2653,.0363;-.7518,-4.3061,-.408;-.0325,-2.2964,-.0544;-3.1373,-4.6213,-.2422;-4.2925,-2.843,.1887;-1.8658,-5.1441,-.4694;.248,-4.709,-.5827;-4.0154,-5.2683,-.2951;-1.7421,-6.205,-.6963;-1.2081,.0125,-1.6532;-.9774,-1.045,-2.1883;-.9449,1.06,-2.1927;4.0847,-.0415,.5111;3.9621,.5099,1.9273;3.3005,-.1096,2.5497;4.962,.5175,2.3955;3.5779,1.54,1.9314;4.9727,.8458,-.3542;5.0435,.4696,-1.3848;4.6046,1.8813,-.3876;5.9899,.8596,.0747;4.582,-1.4829,.5192;3.9314,-2.1345,1.1202;4.6459,-1.8972,-.4971;5.5929,-1.5095,.9622;2.0552,-.0387,-.3884;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1830580 0.1619417 0.0927878</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 53.</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= 1162 1152 1157 1161 1162 MxSgAt= 46 MxSgA2= 46.</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="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">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1169.57302304586</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1169.68014106506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107118019207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.01107190046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.330930835394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.01187346889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000801568434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.01196171614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088247245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.01197533589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013619753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.01197589563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000559741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.01197600725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.01197604671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.01197606223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.01197606864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.01197607035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.01197607128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.01197607165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.01197607177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</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">-1170.01197607</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7579</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.806268493129e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.731080022285e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.541808059504e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1572864000 LenX=  1569977540 LenY=  1568545928</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7579</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="46">C C H H N N C C C C C H C H C H H H C C C C H C H C H H H B H H C C H H H C H H H C H H H I</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="46">13 13 1 1 14 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="46">-0.00525 -0.00531 -0.00052 -0.00051 0.02613 0.02621 -0.02486 -0.00719 0.00425 0.00226 -0.00104 -0.00033 -0.00149 -0.00021 0.00126 0.00020 0.00026 -0.00025 -0.00718 0.00224 0.00428 -0.00146 -0.00020 -0.00100 -0.00033 0.00122 0.00025 0.00019 -0.00025 0.00970 -0.00678 -0.00678 0.01336 -0.00095 0.00009 0.00062 0.00009 -0.00064 0.00011 0.00010 0.00080 -0.00076 0.00009 0.00011 0.00074 0.00024</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="46">-5.89718 -5.96605 -2.33039 -2.28202 8.44296 8.46889 -27.94966 -8.08519 4.77259 2.53832 -1.16686 -1.49449 -1.67942 -0.93121 1.41151 0.88253 1.14468 -1.13652 -8.07351 2.51734 4.81005 -1.63670 -0.90949 -1.11915 -1.47000 1.37490 1.13571 0.86691 -1.10742 13.91363 -30.29582 -30.29283 15.01690 -1.07070 0.38074 2.75457 0.38289 -0.72229 0.50354 0.46166 3.56967 -0.85953 0.41876 0.47362 3.29053 0.21524</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="46">-2.10426 -2.12883 -0.83154 -0.81428 3.01266 3.02191 -9.97314 -2.88500 1.70298 0.90574 -0.41636 -0.53327 -0.59926 -0.33228 0.50366 0.31491 0.40845 -0.40554 -2.88083 0.89825 1.71634 -0.58402 -0.32453 -0.39934 -0.52453 0.49060 0.40525 0.30933 -0.39515 4.96473 -10.81030 -10.80923 5.35840 -0.38205 0.13586 0.98290 0.13663 -0.25773 0.17967 0.16473 1.27375 -0.30670 0.14943 0.16900 1.17414 0.07680</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="46">-1.96709 -1.99006 -0.77733 -0.76120 2.81627 2.82492 -9.32300 -2.69693 1.59196 0.84669 -0.38922 -0.49851 -0.56020 -0.31062 0.47083 0.29438 0.38182 -0.37910 -2.69303 0.83970 1.60446 -0.54594 -0.30337 -0.37331 -0.49034 0.45862 0.37883 0.28917 -0.36939 4.64109 -10.10560 -10.10460 5.00910 -0.35715 0.12700 0.91883 0.12772 -0.24093 0.16796 0.15399 1.19071 -0.28671 0.13968 0.15798 1.09760 0.07180</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="46">0.019499 0.018972 -0.001148 -0.001022 0.249294 0.249472 0.092565 0.001816 -0.010536 -0.004648 0.003101 0.001380 0.002781 -0.000314 -0.009572 -0.000338 -0.000701 -0.001715 0.001882 -0.004116 -0.009863 0.002638 -0.000475 0.003022 0.001527 -0.009498 -0.000731 -0.000319 -0.001714 0.191950 -0.000405 0.000068 0.039770 0.000041 0.000436 0.000340 0.000446 0.001193 0.000786 0.000577 0.000908 0.000413 0.000384 0.000583 0.000621 -0.005636</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="46">-0.016228 -0.015874 -0.000338 -0.000467 -0.227271 -0.227899 -0.084081 0.014616 -0.001865 -0.006358 0.006275 0.000741 0.006164 0.003849 -0.006917 0.001228 0.001794 0.002138 0.014398 -0.006197 -0.001978 0.006073 0.003947 0.006146 0.000611 -0.006637 0.001818 0.001208 0.002139 -0.130221 0.006312 0.005646 -0.025842 -0.000935 -0.001063 -0.000631 -0.000354 -0.000386 -0.000811 0.000101 -0.000431 0.000704 0.000315 0.000115 -0.000019 0.003673</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="46">-0.003271 -0.003098 0.001486 0.001490 -0.022023 -0.021573 -0.008484 -0.016432 0.012402 0.011006 -0.009376 -0.002121 -0.008945 -0.003535 0.016489 -0.000890 -0.001092 -0.000424 -0.016280 0.010313 0.011841 -0.008711 -0.003472 -0.009168 -0.002138 0.016135 -0.001087 -0.000889 -0.000426 -0.061729 -0.005908 -0.005714 -0.013928 0.000893 0.000627 0.000291 -0.000091 -0.000806 0.000025 -0.000678 -0.000477 -0.001117 -0.000698 -0.000698 -0.000602 0.001963</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="46">-0.001590 0.000494 -0.002164 0.002161 -0.010128 -0.003564 -0.002631 -0.001021 -0.005733 0.000142 -0.000504 -0.002437 0.000516 0.002949 0.000983 -0.000257 0.000720 0.000505 0.001342 -0.000219 0.006127 -0.000463 -0.002841 0.000581 0.002452 -0.000844 -0.000660 0.000317 -0.000385 -0.004485 -0.008332 0.008482 -0.000216 0.000169 -0.000070 0.000107 0.000239 0.001182 0.000204 0.000699 0.000425 -0.001266 -0.000461 -0.000668 -0.000547 0.000072</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="46">0.012231 0.011714 -0.002423 -0.002545 0.310852 0.311549 0.103811 -0.006697 -0.005655 -0.012001 -0.001478 -0.000933 -0.000481 0.001062 0.005738 -0.000102 -0.000081 0.000113 -0.006324 -0.012275 -0.006188 -0.000268 0.001031 -0.001267 -0.000928 0.005248 -0.000077 -0.000092 0.000105 0.133245 0.003166 0.002535 0.027771 0.000731 0.000549 0.000619 0.000543 -0.000744 -0.000554 0.000012 -0.000044 0.000331 0.000493 -0.000056 0.000358 -0.004242</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="46">0.000313 -0.000656 0.003764 -0.003647 -0.002312 -0.006612 -0.001510 -0.003088 0.012102 0.006372 -0.002037 0.000707 -0.001985 0.002130 0.004154 -0.000030 -0.000101 -0.000271 0.003224 -0.005876 -0.011756 0.001889 -0.002196 0.001981 -0.000664 -0.004228 0.000090 0.000029 0.000257 -0.001834 0.019780 -0.019944 -0.000021 0.000674 -0.000032 0.000297 0.000784 -0.000562 -0.000289 -0.000398 -0.000191 -0.000341 -0.000487 0.000432 -0.000130 0.000059</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">0.0764 0.9925 -0.095 -0.3921 0.1175 0.9124 0.9168 -0.0324 0.3981</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0164 -0.0085 0.0249</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.198 -1.139 3.337</vector3>
                     <vector3 dictRef="g:coupling.g">-0.784 -0.406 1.191</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.733 -0.38 1.113</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">-0.0448 0.9948 0.0915 -0.3938 -0.1018 0.9135 0.9181 0.0049 0.3963</matrix>
                     <vector3 dictRef="g:coupling.au">-0.016 -0.0081 0.024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.141 -1.084 3.225</vector3>
                     <vector3 dictRef="g:coupling.g">-0.764 -0.387 1.151</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.714 -0.361 1.076</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">0.2303 0.8204 -0.5234 0.8795 0.0548 0.4728 -0.4165 0.5692 0.7089</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0026 0.0059</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.786 -1.379 3.166</vector3>
                     <vector3 dictRef="g:coupling.g">-0.637 -0.492 1.13</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.596 -0.46 1.056</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</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">-0.199 0.8277 0.5247 0.8785 -0.0866 0.4699 -0.4343 -0.5544 0.7099</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0026 0.0059</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.76 -1.385 3.145</vector3>
                     <vector3 dictRef="g:coupling.g">-0.628 -0.494 1.122</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.587 -0.462 1.049</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</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">0.3444 0.7912 -0.5054 -0.426 0.6114 0.6668 0.8366 -0.0143 0.5476</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2302 -0.2227 0.4529</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.878 -8.59 17.469</vector3>
                     <vector3 dictRef="g:coupling.g">-3.168 -3.065 6.233</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.962 -2.865 5.827</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</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">-0.3203 0.803 0.5027 -0.4451 -0.596 0.6684 0.8363 -0.0097 0.5482</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2306 -0.2231 0.4538</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.894 -8.606 17.501</vector3>
                     <vector3 dictRef="g:coupling.g">-3.174 -3.071 6.245</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.967 -2.871 5.838</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">0.0163 0.9999 -0.0024 -0.5301 0.0107 0.8479 0.8478 -0.0125 0.5302</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0841 -0.0734 0.1575</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.288 -9.851 21.139</vector3>
                     <vector3 dictRef="g:coupling.g">-4.028 -3.515 7.543</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.765 -3.286 7.051</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</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">0.3099 0.0965 0.9459 0.9503 8.0E-4 -0.3115 -0.0308 0.9953 -0.0914</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0189 0.004 0.0149</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.542 0.538 2.004</vector3>
                     <vector3 dictRef="g:coupling.g">-0.907 0.192 0.715</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.848 0.179 0.668</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</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">0.8847 0.4654 -0.0244 -0.4006 0.7326 -0.5504 -0.2383 0.4967 0.8346</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0134 -0.0078 0.0212</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.798 -1.05 2.847</vector3>
                     <vector3 dictRef="g:coupling.g">-0.641 -0.375 1.016</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.6 -0.35 0.95</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</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">0.7194 -0.4911 0.4912 0.5338 0.8434 0.0614 -0.4444 0.2181 0.8689</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0129 -0.0058 0.0187</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.736 -0.779 2.515</vector3>
                     <vector3 dictRef="g:coupling.g">-0.62 -0.278 0.898</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.579 -0.26 0.839</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</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">0.1177 0.1283 0.9847 0.9886 0.0784 -0.1284 -0.0937 0.9886 -0.1176</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0098 0.0033 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.318 0.436 0.881</vector3>
                     <vector3 dictRef="g:coupling.g">-0.47 0.156 0.314</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.439 0.146 0.294</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</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">0.2023 -0.0638 0.9772 0.6423 0.7619 -0.0832 0.7393 -0.6445 -0.1951</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0014 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.259 -0.742 2.001</vector3>
                     <vector3 dictRef="g:coupling.g">-0.449 -0.265 0.714</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.42 -0.248 0.668</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</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">0.0343 0.1268 0.9913 0.9877 -0.1555 -0.0143 0.1523 0.9797 -0.1306</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0092 0.0027 0.0065</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.237 0.363 0.873</vector3>
                     <vector3 dictRef="g:coupling.g">-0.441 0.13 0.312</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.412 0.121 0.291</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</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">-0.0977 -0.2228 0.97 0.89 -0.4557 -0.015 0.4453 0.8618 0.2428</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0018 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.204 -0.982 3.187</vector3>
                     <vector3 dictRef="g:coupling.g">-0.787 -0.351 1.137</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.735 -0.328 1.063</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</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">0.979 -0.033 -0.201 -0.0016 0.9856 -0.1693 0.2036 0.1661 0.9649</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0108 -0.0076 0.0184</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.447 -1.024 2.471</vector3>
                     <vector3 dictRef="g:coupling.g">-0.516 -0.365 0.882</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.483 -0.342 0.824</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">0.1911 0.0367 0.9809 0.9689 0.1532 -0.1945 -0.1574 0.9875 -0.0063</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -4.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.486 -0.191 0.677</vector3>
                     <vector3 dictRef="g:coupling.g">-0.173 -0.068 0.242</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.162 -0.064 0.226</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">0.2361 -0.0248 0.9714 0.9365 -0.261 -0.2343 0.2594 0.965 -0.0384</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.592 -0.47 1.062</vector3>
                     <vector3 dictRef="g:coupling.g">-0.211 -0.168 0.379</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.197 -0.157 0.354</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">0.9851 -0.1339 -0.1079 0.1194 0.0809 0.9896 0.1237 0.9877 -0.0956</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -4.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.958 -0.231 1.189</vector3>
                     <vector3 dictRef="g:coupling.g">-0.342 -0.082 0.424</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.32 -0.077 0.397</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">0.2992 -0.1047 0.9484 0.9524 -0.0284 -0.3036 0.0587 0.9941 0.0912</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0186 0.0039 0.0148</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.5 0.518 1.982</vector3>
                     <vector3 dictRef="g:coupling.g">-0.892 0.185 0.707</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.834 0.173 0.661</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">0.7235 0.4717 0.504 -0.5075 0.8584 -0.0748 -0.4679 -0.2017 0.8605</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0128 -0.0056 0.0184</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.719 -0.745 2.464</vector3>
                     <vector3 dictRef="g:coupling.g">-0.613 -0.266 0.879</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.573 -0.249 0.822</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</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">0.8709 -0.4912 -0.0154 0.4137 0.7159 0.5625 -0.2653 -0.4962 0.8267</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0132 -0.0077 0.0209</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.773 -1.03 2.802</vector3>
                     <vector3 dictRef="g:coupling.g">-0.633 -0.367 1.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.591 -0.343 0.935</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</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">0.018 -0.1242 0.9921 0.9913 0.1319 -0.0014 -0.1307 0.9835 0.1255</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 0.0026 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.201 0.346 0.856</vector3>
                     <vector3 dictRef="g:coupling.g">-0.429 0.123 0.305</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.401 0.115 0.285</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</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">-0.0946 0.2309 0.9684 0.9006 0.4344 -0.0156 -0.4243 0.8706 -0.2491</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0019 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.186 -0.994 3.18</vector3>
                     <vector3 dictRef="g:coupling.g">-0.78 -0.355 1.135</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.729 -0.332 1.061</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.1052 -0.1283 0.9861 0.9866 -0.1107 -0.1197 0.1245 0.9855 0.1149</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0096 0.0031 0.0065</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.283 0.417 0.866</vector3>
                     <vector3 dictRef="g:coupling.g">-0.458 0.149 0.309</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.428 0.139 0.289</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</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">0.1993 0.0543 0.9784 -0.6219 0.7787 0.0834 0.7573 0.6251 -0.1889</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0014 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.261 -0.757 2.018</vector3>
                     <vector3 dictRef="g:coupling.g">-0.45 -0.27 0.72</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.421 -0.252 0.673</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">0.9813 0.0037 -0.1925 0.0297 0.9849 0.1704 0.1903 -0.1729 0.9664</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0105 -0.0074 0.0179</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.413 -0.992 2.405</vector3>
                     <vector3 dictRef="g:coupling.g">-0.504 -0.354 0.858</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.471 -0.331 0.802</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</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">0.2442 0.0252 0.9694 0.9403 0.2382 -0.2431 -0.2371 0.9709 0.0344</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.589 -0.469 1.058</vector3>
                     <vector3 dictRef="g:coupling.g">-0.21 -0.167 0.377</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.196 -0.156 0.353</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</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">0.1763 -0.0401 0.9835 0.9648 -0.191 -0.1807 0.1951 0.9808 0.005</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -4.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.484 -0.195 0.678</vector3>
                     <vector3 dictRef="g:coupling.g">-0.173 -0.069 0.242</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.161 -0.065 0.226</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">0.9898 0.104 -0.0978 0.1066 -0.083 0.9908 -0.0949 0.9911 0.0932</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -4.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.941 -0.232 1.174</vector3>
                     <vector3 dictRef="g:coupling.g">-0.336 -0.083 0.419</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.314 -0.078 0.392</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</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">0.0146 0.9999 -0.0016 -0.3939 0.0072 0.9191 0.919 -0.0128 0.394</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1303 -0.1189 0.2491</vector3>
                     <vector3 dictRef="g:coupling.mhz">-22.306 -20.349 42.656</vector3>
                     <vector3 dictRef="g:coupling.g">-7.96 -7.261 15.221</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.441 -6.788 14.228</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</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">-0.3209 -0.5902 0.7407 0.9205 -0.0103 0.3905 -0.2228 0.8072 0.5466</matrix>
                     <vector3 dictRef="g:coupling.au">-0.023 0.001 0.022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.293 0.551 11.742</vector3>
                     <vector3 dictRef="g:coupling.g">-4.387 0.197 4.19</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.101 0.184 3.917</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</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">-0.3024 0.6028 0.7384 0.9213 -0.0139 0.3886 0.2445 0.7977 -0.5512</matrix>
                     <vector3 dictRef="g:coupling.au">-0.023 0.001 0.022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.29 0.538 11.752</vector3>
                     <vector3 dictRef="g:coupling.g">-4.386 0.192 4.193</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.1 0.18 3.92</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</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">0.1482 0.9276 -0.3431 -0.3613 0.3737 0.8543 0.9206 -0.0027 0.3905</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0259 -0.0257 0.0515</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.471 -3.446 6.917</vector3>
                     <vector3 dictRef="g:coupling.g">-1.239 -1.23 2.468</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.158 -1.149 2.307</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</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">0.0707 0.9401 -0.3335 0.8868 -0.2124 -0.4105 0.4568 0.2667 0.8487</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -3.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.156 -0.045 0.201</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.016 0.072</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.015 0.067</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</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">0.0452 0.999 0.004 0.7637 -0.032 -0.6448 0.644 -0.0322 0.7644</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.0 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.569 -0.013 0.582</vector3>
                     <vector3 dictRef="g:coupling.g">-0.203 -0.005 0.208</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.19 -0.004 0.194</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</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">0.1001 0.937 -0.3346 0.7104 -0.3028 -0.6353 0.6966 0.1741 0.696</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -3.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.387 -0.138 0.525</vector3>
                     <vector3 dictRef="g:coupling.g">-0.138 -0.049 0.188</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.129 -0.046 0.175</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</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">0.1299 0.7265 -0.6748 0.7308 -0.5301 -0.43 0.6701 0.4373 0.5998</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -0.0 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.555 -0.025 0.58</vector3>
                     <vector3 dictRef="g:coupling.g">-0.198 -0.009 0.207</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.185 -0.008 0.194</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</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">-0.0796 0.6416 0.7629 -0.5455 0.6125 -0.5721 0.8343 0.4618 -0.3012</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.161 -0.123 0.284</vector3>
                     <vector3 dictRef="g:coupling.g">-0.058 -0.044 0.101</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.054 -0.041 0.095</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</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">-0.0219 0.958 0.286 0.5026 -0.2367 0.8315 0.8643 0.1619 -0.4763</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -2.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.481 -0.121 0.603</vector3>
                     <vector3 dictRef="g:coupling.g">-0.172 -0.043 0.215</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.161 -0.04 0.201</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</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">-0.2367 0.4913 0.8382 -0.5661 0.6314 -0.5299 0.7896 0.5999 -0.1287</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -2.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.488 -0.102 0.59</vector3>
                     <vector3 dictRef="g:coupling.g">-0.174 -0.036 0.211</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.163 -0.034 0.197</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</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">-0.1831 0.7551 0.6295 0.2274 -0.5904 0.7744 0.9564 0.2849 -0.0636</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -3.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.37 -0.184 0.554</vector3>
                     <vector3 dictRef="g:coupling.g">-0.132 -0.066 0.198</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.123 -0.061 0.185</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">-0.1337 0.0883 0.9871 0.7408 0.6705 0.0404 -0.6582 0.7367 -0.155</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -7.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.16 -0.096 0.256</vector3>
                     <vector3 dictRef="g:coupling.g">-0.057 -0.034 0.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.032 0.085</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</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">-0.2498 0.2641 0.9316 0.6909 0.7227 -0.0196 0.6785 -0.6387 0.363</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -1.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.517 -0.06 0.577</vector3>
                     <vector3 dictRef="g:coupling.g">-0.184 -0.021 0.206</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.172 -0.02 0.192</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</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">-0.1778 -0.4734 0.8627 0.5967 0.6453 0.4771 0.7825 -0.5996 -0.1677</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -2.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.493 -0.098 0.591</vector3>
                     <vector3 dictRef="g:coupling.g">-0.176 -0.035 0.211</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.164 -0.033 0.197</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</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"
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                     </module>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1596 0.0137 3.8853</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8886</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-132.6754 -141.2148 -167.3866</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0193 -5.5057 0.0784</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.4169 5.8774 -20.2943 -0.0193 -5.5057 0.0784</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">121.5706 0.0932 19.1237 2.2709 -1.7568 34.2365 46.9918 -1.5410 -25.6510 -0.7677</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6880.7140 -6352.1401 -869.4632 -3.0320 -90.2704 0.2572 1.1017 -112.5110 0.8309 -2204.4201 -1368.4261 -1426.6117 5.1145 -4.2586 -5.7973</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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