<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-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">60</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">110</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">1384</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2TZVPP</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C29H28BN2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2TZVPP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wB97xD/def2TZVPP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=nboread</scalar>
               </parameter>
            </parameterList>
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                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="2">
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                        z3="0.24034"/>
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                        y3="1.00676"
                        z3="0.31869"/>
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                        z3="0.71357"/>
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                        x3="-1.23165"
                        y3="0.80983"
                        z3="1.05704"/>
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                        x3="0.28423"
                        y3="2.2859"
                        z3="0.70135"/>
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                        x3="0.34194"
                        y3="2.68061"
                        z3="2.04052"/>
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                        y3="3.05142"
                        z3="-0.2634"/>
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                        y3="3.81765"
                        z3="2.41406"/>
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                        y3="2.08929"
                        z3="2.79998"/>
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                        x3="1.65977"
                        y3="4.1890"
                        z3="0.10858"/>
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                        x3="0.88952"
                        y3="2.7550"
                        z3="-1.31385"/>
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                        z3="-1.01972"/>
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                        z3="-1.20123"/>
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                        z3="-1.25893"/>
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                        x3="-2.23517"
                        y3="2.69182"
                        z3="-0.7371"/>
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                        id="a31"
                        x3="-2.34044"
                        y3="1.92492"
                        z3="-2.33319"/>
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                        id="a32"
                        x3="1.57561"
                        y3="-1.36245"
                        z3="-1.7176"/>
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                        id="a33"
                        x3="1.16862"
                        y3="-2.37194"
                        z3="-1.52386"/>
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                        id="a34"
                        x3="1.62194"
                        y3="-1.23785"
                        z3="-2.80768"/>
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                        id="a35"
                        x3="-3.41732"
                        y3="0.8818"
                        z3="-0.77096"/>
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                        id="a36"
                        x3="-3.88644"
                        y3="-0.1846"
                        z3="-1.54838"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-3.96016"
                        y3="1.08003"
                        z3="0.50168"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-4.86734"
                        y3="-1.04145"
                        z3="-1.0545"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.46191"
                        y3="-0.3490"
                        z3="-2.54208"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-4.94051"
                        y3="0.22132"
                        z3="0.9997"/>
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                        id="a41"
                        x3="-3.60735"
                        y3="1.91566"
                        z3="1.11342"/>
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                        id="a42"
                        x3="-5.39274"
                        y3="-0.84384"
                        z3="0.22368"/>
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                        x3="-5.22406"
                        y3="-1.86973"
                        z3="-1.67076"/>
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                        x3="-5.35139"
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                        z3="1.9983"/>
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                        id="a45"
                        x3="-6.15948"
                        y3="-1.51797"
                        z3="0.61178"/>
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                        y3="-1.24751"
                        z3="-1.12366"/>
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                        x3="3.60699"
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                        z3="-0.5857"/>
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                        y3="-2.25064"
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                        z3="-0.54612"/>
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                        id="a52"
                        x3="3.10589"
                        y3="0.87092"
                        z3="-1.49508"/>
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                        id="a53"
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                        z3="-0.01812"/>
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                        z3="-1.90685"/>
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                        z3="-3.38354"/>
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                        id="a60"
                        x3="-1.52845"
                        y3="0.71407"
                        z3="-3.8886"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
               </bondArray>
               <formula concise="C29H28BN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">387.1346999999997</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/C29H28BN2/c30-29-31(21-23-13-5-1-6-14-23)27(25-17-9-3-10-18-25)28(26-19-11-4-12-20-26)32(29)22-24-15-7-2-8-16-24/h1-20,27-28H,21-22,30H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:42,53,12,23,38,40,49,51,8,10,19,21,36,37,47,48,6,7,17,18,29,32,35,46,5,16,2,1,57,58,27,28/E:(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)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.3,24.3,25.3,26.3,29.3/rA:60nCCHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHNNCHHCHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3BHH/rB:s1;s1;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s1;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;s2;s1;s27;s29;s29;s28;s32;s32;s29;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;s32;s46;s46;s47;s47;s48;s48;s49s51;s49;s51;s53;s27s28;s57;s58;s58;/rC:.5099,-.2139,.2403;-.4374,1.0068,.3187;1.4739,.025,.7136;-1.2316,.8098,1.057;.2842,2.2859,.7014;.3419,2.6806,2.0405;.9457,3.0514,-.2634;1.0565,3.8176,2.4141;-.1778,2.0893,2.8;1.6598,4.189,.1086;.8895,2.755,-1.3138;1.7188,4.5739,1.4479;1.0921,4.1173,3.4638;2.1715,4.781,-.6535;2.2766,5.4669,1.738;-.0358,-1.4821,.8705;.7585,-2.2266,1.745;-1.3226,-1.9418,.5619;.2769,-3.4076,2.3113;1.7694,-1.8807,1.979;-1.8054,-3.1176,1.1287;-1.9591,-1.3764,-.1229;-1.0066,-3.8544,2.0051;.9089,-3.9798,2.9943;-2.8139,-3.4577,.8833;-1.3862,-4.7777,2.4484;-.9954,1.0533,-1.0197;.6915,-.3462,-1.2012;-2.2555,1.7214,-1.2589;-2.2352,2.6918,-.7371;-2.3404,1.9249,-2.3332;1.5756,-1.3624,-1.7176;1.1686,-2.3719,-1.5239;1.6219,-1.2378,-2.8077;-3.4173,.8818,-.771;-3.8864,-.1846,-1.5484;-3.9602,1.08,.5017;-4.8673,-1.0414,-1.0545;-3.4619,-.349,-2.5421;-4.9405,.2213,.9997;-3.6073,1.9157,1.1134;-5.3927,-.8438,.2237;-5.2241,-1.8697,-1.6708;-5.3514,.3851,1.9983;-6.1595,-1.518,.6118;2.9626,-1.2475,-1.1237;3.607,-2.3629,-.5857;3.616,-.0099,-1.096;4.8866,-2.2506,-.04;3.0962,-3.3297,-.5844;4.8894,.107,-.5461;3.1059,.8709,-1.4951;5.5303,-1.0154,-.0181;5.3784,-3.1324,.3769;5.3852,1.08,-.527;6.5291,-.9241,.4143;-.3197,.2559,-1.9068;-.6249,.0878,-3.3835;.028,-.6708,-4.0603;-1.5285,.7141,-3.8886;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/NFS_R1/Quicomp/gaussian/g16_C02/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=BPhs_NBO.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=BPhs_NBO.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=12000MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=12</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p wB97xD/def2TZVPP pop=nboread</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=202,11=2,25=1,30=1,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1,40=2/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">12 12 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 14 14 12 1 1 12 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 11 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
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                     <array cmlx:templateRef="atzeff"
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               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <module cmlx:templateRef="ernie">
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                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
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                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1572</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">1384</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">2108</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1572</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">3111.7559187999</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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>
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               <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>
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         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
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                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0604875301</scalar>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
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                             dictRef="g:stoichiometry">C29H28BN2(2)</scalar>
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                     <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>
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                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
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                        <atomArray>
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                           <atom elementType="H"
                                 id="a60"
                                 x3="1.528454"
                                 y3="0.714074"
                                 z3="3.888602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a57" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a37 a41" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a38 a42" order="S"/>
                           <bond atomRefs2="a38 a43" order="S"/>
                           <bond atomRefs2="a40 a44" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                           <bond atomRefs2="a46 a48" order="S"/>
                           <bond atomRefs2="a46 a47" order="S"/>
                           <bond atomRefs2="a47 a49" order="S"/>
                           <bond atomRefs2="a47 a50" order="S"/>
                           <bond atomRefs2="a48 a52" order="S"/>
                           <bond atomRefs2="a48 a51" order="S"/>
                           <bond atomRefs2="a49 a53" order="S"/>
                           <bond atomRefs2="a49 a54" order="S"/>
                           <bond atomRefs2="a51 a55" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a58 a60" order="S"/>
                           <bond atomRefs2="a58 a59" order="S"/>
                        </bondArray>
                        <formula concise="C29H28BN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">387.1346999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C29H28BN2/c30-29-31(21-23-13-5-1-6-14-23)27(25-17-9-3-10-18-25)28(26-19-11-4-12-20-26)32(29)22-24-15-7-2-8-16-24/h1-20,27-28H,21-22,30H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:42,53,12,23,38,40,49,51,8,10,19,21,36,37,47,48,6,7,17,18,29,32,35,46,5,16,2,1,57,58,27,28/E:(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)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.3,24.3,25.3,26.3,29.3/rA:60nCCHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHNNCHHCHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3BHH/rB:s1;s1;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s1;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;s2;s1;s27;s29;s29;s28;s32;s32;s29;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;s32;s46;s46;s47;s47;s48;s48;s49s51;s49;s51;s53;s27s28;s57;s58;s58;/rC:-.5099,-.2139,-.2403;.4374,1.0068,-.3187;-1.4739,.025,-.7136;1.2316,.8098,-1.057;-.2842,2.2859,-.7013;-.3419,2.6806,-2.0405;-.9457,3.0514,.2634;-1.0565,3.8177,-2.4141;.1778,2.0893,-2.8;-1.6598,4.189,-.1086;-.8895,2.755,1.3138;-1.7188,4.5739,-1.4479;-1.0921,4.1173,-3.4638;-2.1715,4.781,.6535;-2.2766,5.4669,-1.7379;.0358,-1.4821,-.8705;-.7585,-2.2266,-1.745;1.3226,-1.9418,-.5619;-.2769,-3.4076,-2.3113;-1.7694,-1.8807,-1.979;1.8054,-3.1176,-1.1287;1.9591,-1.3764,.1229;1.0066,-3.8544,-2.0051;-.9089,-3.9798,-2.9943;2.8139,-3.4577,-.8833;1.3862,-4.7777,-2.4484;.9954,1.0533,1.0197;-.6915,-.3462,1.2012;2.2556,1.7214,1.2589;2.2352,2.6918,.7371;2.3404,1.9249,2.3332;-1.5756,-1.3624,1.7176;-1.1686,-2.3719,1.5239;-1.6219,-1.2378,2.8077;3.4173,.8818,.771;3.8864,-.1846,1.5484;3.9602,1.08,-.5017;4.8673,-1.0414,1.0545;3.4619,-.349,2.5421;4.9405,.2213,-.9997;3.6074,1.9157,-1.1134;5.3927,-.8438,-.2237;5.2241,-1.8697,1.6708;5.3514,.3851,-1.9983;6.1595,-1.518,-.6118;-2.9626,-1.2475,1.1237;-3.607,-2.3629,.5857;-3.616,-.0099,1.096;-4.8866,-2.2506,.04;-3.0962,-3.3297,.5844;-4.8894,.107,.5461;-3.1059,.8709,1.4951;-5.5303,-1.0154,.0181;-5.3784,-3.1324,-.3769;-5.3852,1.0801,.527;-6.5291,-.924,-.4143;.3197,.2559,1.9069;.6249,.0878,3.3835;-.028,-.6708,4.0603;1.5285,.7141,3.8886;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1835624 0.1206744 0.0947944</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 1536 1535 1535 1536 1536 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.89781375473</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1255.89780490734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008847383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1256.09401668022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.196211772873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1256.15889673840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064880058182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1256.31197969817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153082959767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1256.31438729076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002407592596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1256.31461004734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000222756578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1256.31465308298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043035644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1256.31466103994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007956957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1256.31466291358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001873637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1256.31466345192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000538343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1256.31466357620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1256.31466360212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1256.31466360644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1256.31466360741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1256.31466360767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1256.31466360781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</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">-1256.31466361</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7531</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.249094315276e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.136711709396e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.519607299242e+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=  1567888026 LenY=  1565415270</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7531</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="60">C C H H C C C C H C H C H H H C C C C H C H C H H H N N C H H C H H C C C C H C H C H H H C C C C H C H C H H H C B H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="60">13 13 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 14 14 13 1 1 13 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 11 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="60">-0.00373 -0.00492 0.00194 0.00223 0.01034 0.00073 -0.00045 0.00008 -0.00004 -0.00007 0.00003 0.00009 0.00006 0.00000 -0.00001 0.00689 0.00029 0.00050 -0.00024 -0.00007 -0.00019 0.00008 0.00030 0.00006 0.00004 -0.00007 0.01716 0.02806 -0.00390 0.00072 0.00065 -0.00309 0.00158 0.00035 0.00521 0.00575 0.00005 0.00090 0.00035 -0.00009 -0.00001 0.00015 -0.00001 0.00002 0.00001 0.00126 -0.00012 -0.00005 0.00004 0.00000 0.00008 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.01929 0.00980 -0.00705 -0.00705</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="60">-4.19658 -5.52654 8.67566 9.94874 11.62848 0.81549 -0.50970 0.09183 -0.15794 -0.08295 0.14353 0.09952 0.26987 0.01503 -0.06255 7.74995 0.33000 0.56059 -0.26614 -0.29306 -0.21602 0.36681 0.33506 0.28144 0.16815 -0.29488 5.54438 9.06653 -4.38595 3.23659 2.91958 -3.46821 7.04769 1.54289 5.85728 6.46801 0.05900 1.01063 1.56851 -0.09833 -0.03537 0.16632 -0.04445 0.08157 0.06404 1.41358 -0.13331 -0.05702 0.04024 0.01083 0.08750 0.15004 -0.02321 0.00507 -0.04855 0.04781 -21.69009 14.05486 -31.51493 -31.52703</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="60">-1.49744 -1.97201 3.09569 3.54996 4.14933 0.29099 -0.18187 0.03277 -0.05636 -0.02960 0.05122 0.03551 0.09630 0.00536 -0.02232 2.76538 0.11775 0.20003 -0.09497 -0.10457 -0.07708 0.13089 0.11956 0.10043 0.06000 -0.10522 1.97837 3.23516 -1.56502 1.15490 1.04178 -1.23754 2.51479 0.55054 2.09002 2.30795 0.02105 0.36062 0.55968 -0.03509 -0.01262 0.05935 -0.01586 0.02911 0.02285 0.50440 -0.04757 -0.02035 0.01436 0.00387 0.03122 0.05354 -0.00828 0.00181 -0.01733 0.01706 -7.73956 5.01512 -11.24531 -11.24963</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="60">-1.39983 -1.84345 2.89389 3.31854 3.87884 0.27202 -0.17002 0.03063 -0.05268 -0.02767 0.04788 0.03320 0.09002 0.00501 -0.02086 2.58511 0.11008 0.18699 -0.08877 -0.09776 -0.07206 0.12235 0.11176 0.09388 0.05609 -0.09836 1.84941 3.02427 -1.46300 1.07961 0.97387 -1.15687 2.35085 0.51465 1.95378 2.15750 0.01968 0.33711 0.52320 -0.03280 -0.01180 0.05548 -0.01483 0.02721 0.02136 0.47152 -0.04447 -0.01902 0.01342 0.00361 0.02919 0.05005 -0.00774 0.00169 -0.01620 0.01595 -7.23503 4.68820 -10.51225 -10.51629</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="60">-0.002729 -0.002712 -0.001677 -0.002928 -0.004449 -0.001516 -0.000787 -0.000713 -0.000978 -0.000709 -0.001566 -0.000094 -0.000360 -0.000293 -0.000217 -0.005505 -0.000896 -0.003469 0.000071 -0.000271 -0.000268 -0.001522 -0.002326 -0.000354 -0.000424 -0.000607 -0.036048 0.036745 0.004724 0.000049 0.002844 0.002523 -0.001165 0.003674 -0.000184 0.000501 0.000822 0.001108 0.009122 0.001285 0.000357 0.001822 0.001363 0.000367 0.000569 0.004195 0.000949 0.003747 0.000418 0.000354 0.001207 0.004534 0.000969 0.000347 0.001007 0.000493 0.030483 0.026345 -0.003552 0.009885</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="60">-0.006412 -0.004009 -0.002707 -0.002674 0.004634 -0.000843 0.001839 0.000129 -0.000570 0.000813 0.003394 0.000486 -0.000010 0.000824 0.000302 0.008663 0.000137 0.000899 0.000218 -0.000529 0.000665 -0.000778 -0.000104 0.000105 0.000329 0.000472 0.176543 0.116016 -0.001089 0.001880 0.001196 0.000041 0.003527 0.000341 0.001201 -0.004837 -0.001427 -0.000303 -0.005783 -0.001220 -0.000775 -0.000696 -0.000507 -0.000524 -0.000343 -0.002128 0.000499 -0.001845 -0.000612 0.000335 -0.001111 -0.002385 -0.000154 -0.000121 -0.000555 -0.000275 0.085534 0.084558 0.005704 0.000149</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="60">0.009141 0.006721 0.004383 0.005602 -0.000185 0.002359 -0.001052 0.000584 0.001548 -0.000105 -0.001828 -0.000392 0.000369 -0.000531 -0.000085 -0.003158 0.000759 0.002570 -0.000289 0.000800 -0.000396 0.002300 0.002430 0.000249 0.000095 0.000135 -0.140496 -0.152760 -0.003635 -0.001930 -0.004039 -0.002565 -0.002362 -0.004015 -0.001018 0.004336 0.000605 -0.000804 -0.003339 -0.000065 0.000419 -0.001126 -0.000856 0.000157 -0.000226 -0.002067 -0.001449 -0.001902 0.000194 -0.000688 -0.000096 -0.002149 -0.000815 -0.000226 -0.000452 -0.000218 -0.116017 -0.110904 -0.002152 -0.010034</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="60">0.002484 0.000650 0.000168 0.000589 -0.005528 0.000688 -0.001715 -0.000861 -0.000119 -0.001419 -0.004210 0.000103 -0.000178 -0.000949 -0.000349 -0.003862 0.003325 0.000015 -0.000764 0.000390 -0.001262 -0.002356 0.001023 0.000040 -0.000682 -0.000249 -0.217803 -0.229997 0.004903 0.004406 0.006580 0.006803 0.004397 0.006811 -0.002819 -0.000660 0.001187 -0.002140 -0.000100 -0.000490 0.000734 0.000863 -0.001115 -0.000025 -0.000354 0.003115 0.001305 0.000018 0.000652 0.001280 0.000055 -0.001852 0.000203 0.000470 -0.000293 0.000135 -0.195613 -0.198606 0.001181 0.004238</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="60">-0.000986 0.001139 0.003986 -0.001376 0.003959 -0.001019 0.001347 0.000383 0.000037 0.000489 0.001079 0.000579 0.000210 0.000336 0.000258 0.001136 -0.001591 -0.001982 0.000975 0.001060 0.000336 -0.002848 -0.002060 0.000162 -0.000596 -0.000280 -0.059572 -0.016143 -0.001211 -0.001895 -0.000229 0.000803 0.001339 -0.001292 -0.005189 -0.003673 -0.000956 -0.001915 -0.003092 -0.001336 -0.001392 -0.000867 -0.000501 -0.000738 -0.000613 0.000908 0.001100 0.001698 0.000198 0.000631 0.000371 0.001102 0.000843 0.000328 0.000462 0.000310 -0.045548 -0.056153 -0.019708 0.015799</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="60">0.000864 -0.003469 -0.000387 -0.000533 -0.008155 -0.002851 -0.002437 -0.000988 -0.000827 -0.001086 -0.002737 -0.000601 -0.000542 -0.000605 -0.000482 0.008159 -0.001037 -0.000082 0.002567 0.000890 0.002857 0.003270 -0.002021 0.000631 0.001079 0.000661 0.087928 0.026455 -0.002687 -0.002127 -0.000514 -0.001183 0.001119 -0.000940 0.003724 0.002861 0.000520 0.000987 -0.001270 -0.000456 -0.000832 0.000170 0.000146 -0.000012 0.000248 0.000548 0.000881 0.000528 0.000085 0.000547 -0.000139 -0.000019 0.000233 0.000198 -0.000081 0.000063 0.053508 0.066856 -0.015716 0.017077</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">-0.4536 0.8883 -0.0719 0.8882 0.4572 0.0452 -0.073 0.0434 0.9964</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0078 -0.0015 0.0093</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.04 -0.201 1.241</vector3>
                     <vector3 dictRef="g:coupling.g">-0.371 -0.072 0.443</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.347 -0.067 0.414</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">-0.3418 0.8944 0.2886 0.9358 0.3522 0.0169 0.0865 -0.2759 0.9573</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0024 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.722 -0.328 1.05</vector3>
                     <vector3 dictRef="g:coupling.g">-0.257 -0.117 0.375</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.241 -0.11 0.35</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">0.8521 -0.2963 -0.4315 0.2784 0.9546 -0.1058 0.4433 -0.03 0.8959</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.0026 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.003 -1.395 3.398</vector3>
                     <vector3 dictRef="g:coupling.g">-0.715 -0.498 1.212</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.668 -0.465 1.133</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">0.8304 -0.5493 0.0936 0.5341 0.8325 0.1475 -0.1589 -0.0725 0.9846</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0024 0.0059</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.853 -1.275 3.128</vector3>
                     <vector3 dictRef="g:coupling.g">-0.661 -0.455 1.116</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.618 -0.425 1.043</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">0.9221 0.3782 -0.0822 -0.1491 0.543 0.8264 -0.3572 0.7497 -0.5571</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0071 -0.0063 0.0133</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.949 -0.84 1.788</vector3>
                     <vector3 dictRef="g:coupling.g">-0.338 -0.3 0.638</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.316 -0.28 0.597</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1016 0.868 0.486 0.9731 -0.0149 0.2301 -0.2069 -0.4963 0.8431</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0018 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.338 -0.237 0.575</vector3>
                     <vector3 dictRef="g:coupling.g">-0.121 -0.085 0.205</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.113 -0.079 0.192</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</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">-0.3168 0.3629 0.8763 0.86 0.4997 0.104 -0.4001 0.7865 -0.4704</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0016 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.342 -0.217 0.559</vector3>
                     <vector3 dictRef="g:coupling.g">-0.122 -0.078 0.2</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.114 -0.073 0.187</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">0.7938 0.5895 0.1495 -0.5042 0.5004 0.7038 0.3401 -0.6341 0.6945</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -4.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.172 -0.053 0.225</vector3>
                     <vector3 dictRef="g:coupling.g">-0.061 -0.019 0.08</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.057 -0.018 0.075</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">0.8743 0.4659 0.1365 -0.4847 0.8225 0.2974 0.0262 -0.3262 0.9449</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.552 -0.426 0.979</vector3>
                     <vector3 dictRef="g:coupling.g">-0.197 -0.152 0.349</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.184 -0.142 0.326</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8248 0.5498 0.1319 -0.3489 0.3114 0.8839 -0.4449 0.7751 -0.4487</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -7.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.211 -0.091 0.303</vector3>
                     <vector3 dictRef="g:coupling.g">-0.075 -0.033 0.108</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.071 -0.03 0.101</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">0.7876 0.5465 0.2846 -0.4111 0.1219 0.9034 -0.459 0.8285 -0.3207</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0027 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.186 -1.434 3.621</vector3>
                     <vector3 dictRef="g:coupling.g">-0.78 -0.512 1.292</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.729 -0.478 1.208</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.518 0.3437 0.7833 0.8239 0.4466 0.3488 -0.23 0.826 -0.5146</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 2.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.139 0.028 0.112</vector3>
                     <vector3 dictRef="g:coupling.g">-0.05 0.01 0.04</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.046 0.009 0.037</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</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">0.8555 0.5046 0.1164 -0.4655 0.6508 0.5998 0.2269 -0.5673 0.7916</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.233 -0.204 0.437</vector3>
                     <vector3 dictRef="g:coupling.g">-0.083 -0.073 0.156</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.078 -0.068 0.146</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</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">0.848 0.5208 0.0988 -0.243 0.2162 0.9456 -0.4711 0.8259 -0.3099</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.446 -0.403 0.849</vector3>
                     <vector3 dictRef="g:coupling.g">-0.159 -0.144 0.303</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.149 -0.134 0.283</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">-0.5368 0.2723 0.7985 0.7487 0.59 0.3022 -0.3888 0.7601 -0.5206</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.226 -0.207 0.433</vector3>
                     <vector3 dictRef="g:coupling.g">-0.081 -0.074 0.155</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 -0.069 0.144</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</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">-0.6101 -0.4296 0.6657 0.7767 -0.1581 0.6098 -0.1567 0.8891 0.4302</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0095 -0.0038 0.0133</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.27 -0.514 1.784</vector3>
                     <vector3 dictRef="g:coupling.g">-0.453 -0.183 0.636</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.424 -0.171 0.595</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</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">0.7752 -0.6183 0.1295 0.2217 0.4582 0.8608 0.5915 0.6386 -0.4923</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -2.0E-4 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.512 -0.027 0.539</vector3>
                     <vector3 dictRef="g:coupling.g">-0.183 -0.01 0.192</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.171 -0.009 0.18</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</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">0.9581 0.0018 0.2863 -0.0122 0.9993 0.0346 -0.2861 -0.0366 0.9575</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 9.0E-4 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.545 0.12 0.425</vector3>
                     <vector3 dictRef="g:coupling.g">-0.194 0.043 0.152</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.182 0.04 0.142</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</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">-0.3636 -0.6213 0.6941 0.9307 -0.2747 0.2416 0.0406 0.7338 0.6781</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 5.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.416 0.074 0.342</vector3>
                     <vector3 dictRef="g:coupling.g">-0.148 0.026 0.122</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.139 0.025 0.114</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">0.4756 0.6538 -0.5884 0.7437 -0.6561 -0.1279 0.4697 0.3768 0.7984</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.558 -0.426 0.983</vector3>
                     <vector3 dictRef="g:coupling.g">-0.199 -0.152 0.351</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.186 -0.142 0.328</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3536 -0.6304 0.691 0.9083 -0.0549 0.4147 -0.2234 0.7743 0.592</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.426 -0.005 0.431</vector3>
                     <vector3 dictRef="g:coupling.g">-0.152 -0.002 0.154</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.142 -0.002 0.144</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">0.7727 0.6345 0.0216 0.4644 -0.588 0.6623 -0.4329 0.5017 0.7489</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0026 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.887 -1.387 3.274</vector3>
                     <vector3 dictRef="g:coupling.g">-0.673 -0.495 1.168</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.629 -0.463 1.092</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9443 -0.1131 0.3092 -0.046 0.8846 0.4641 -0.326 -0.4525 0.8301</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0012 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.419 -0.163 0.582</vector3>
                     <vector3 dictRef="g:coupling.g">-0.15 -0.058 0.208</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.14 -0.054 0.194</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5047 -0.605 0.6159 0.8543 -0.4526 0.2554 0.1242 0.655 0.7453</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -3.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.268 -0.174 0.443</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.062 0.158</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.058 0.148</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1565 0.7067 -0.69 0.9055 0.1763 0.386 -0.3944 0.6852 0.6124</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.467 -0.433 0.9</vector3>
                     <vector3 dictRef="g:coupling.g">-0.167 -0.154 0.321</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.156 -0.144 0.3</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">0.957 0.0419 0.287 -0.194 -0.643 0.7409 -0.2156 0.7647 0.6072</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.375 -0.194 0.569</vector3>
                     <vector3 dictRef="g:coupling.g">-0.134 -0.069 0.203</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.125 -0.065 0.19</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8288 0.4238 0.3653 -0.21 -0.3696 0.9052 -0.5186 0.8269 0.2173</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1737 -0.1626 0.3362</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.698 -6.27 12.968</vector3>
                     <vector3 dictRef="g:coupling.g">-2.39 -2.237 4.627</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.234 -2.092 4.326</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</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">-0.5741 -0.5363 0.6187 0.5077 0.3597 0.7829 -0.6424 0.7636 0.0658</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1607 -0.1511 0.3118</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.198 -5.827 12.025</vector3>
                     <vector3 dictRef="g:coupling.g">-2.212 -2.079 4.291</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.068 -1.944 4.011</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</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">-0.2253 0.6572 0.7193 0.5014 -0.5548 0.6639 0.8354 0.5102 -0.2045</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0057 -0.0023 0.008</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.766 -0.309 1.076</vector3>
                     <vector3 dictRef="g:coupling.g">-0.273 -0.11 0.384</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.256 -0.103 0.359</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</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">0.7972 -0.579 0.1711 0.0613 0.3596 0.9311 0.6006 0.7317 -0.3222</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0029 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.898 -1.535 3.433</vector3>
                     <vector3 dictRef="g:coupling.g">-0.677 -0.548 1.225</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.633 -0.512 1.145</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</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">-0.6116 0.7128 0.3434 0.2559 -0.2325 0.9383 0.7487 0.6617 -0.0402</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.004 0.0087</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.506 -2.121 4.627</vector3>
                     <vector3 dictRef="g:coupling.g">-0.894 -0.757 1.651</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.836 -0.707 1.543</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">-0.5935 0.7172 0.3652 0.2439 -0.2722 0.9308 0.767 0.6415 -0.0133</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0062 -0.002 0.0082</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.831 -0.269 1.1</vector3>
                     <vector3 dictRef="g:coupling.g">-0.296 -0.096 0.393</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.277 -0.09 0.367</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</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">0.8241 -0.4235 -0.3762 0.2371 -0.3452 0.9081 0.5144 0.8375 0.184</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0024 0.0065</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.153 -1.301 3.454</vector3>
                     <vector3 dictRef="g:coupling.g">-0.768 -0.464 1.232</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.718 -0.434 1.152</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</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">-0.6222 0.7796 -0.0714 0.0497 0.1303 0.9902 0.7813 0.6126 -0.1198</matrix>
                     <vector3 dictRef="g:coupling.au">-0.005 -0.0042 0.0092</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.672 -2.243 4.915</vector3>
                     <vector3 dictRef="g:coupling.g">-0.954 -0.8 1.754</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.891 -0.748 1.64</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</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">0.6173 -0.1582 0.7706 0.5334 0.8042 -0.2622 -0.5783 0.5729 0.5808</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.0019 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.797 -0.253 1.05</vector3>
                     <vector3 dictRef="g:coupling.g">-0.284 -0.09 0.375</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.266 -0.084 0.35</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</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">-0.0763 0.951 -0.2995 0.8714 0.2096 0.4435 -0.4846 0.2272 0.8447</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0057 -0.0015 0.0072</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.763 -0.205 0.968</vector3>
                     <vector3 dictRef="g:coupling.g">-0.272 -0.073 0.345</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.254 -0.068 0.323</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</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">-0.4287 0.8511 -0.303 0.4124 0.4828 0.7725 0.8038 0.2063 -0.558</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 4.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.297 0.056 0.24</vector3>
                     <vector3 dictRef="g:coupling.g">-0.106 0.02 0.086</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.099 0.019 0.08</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</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">0.6527 0.4266 0.6261 0.1343 0.7481 -0.6498 0.7456 -0.5083 -0.431</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0015 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.286 -0.207 0.493</vector3>
                     <vector3 dictRef="g:coupling.g">-0.102 -0.074 0.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.095 -0.069 0.164</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">0.0964 0.8844 0.4568 0.2085 -0.4666 0.8595 0.9733 0.0124 -0.2294</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0064 -0.0034 0.0098</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.441 -1.814 5.255</vector3>
                     <vector3 dictRef="g:coupling.g">-1.228 -0.647 1.875</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.148 -0.605 1.753</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">0.3507 0.7919 0.4998 0.3783 -0.6081 0.698 0.8567 -0.0557 -0.5129</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -4.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.232 -0.053 0.284</vector3>
                     <vector3 dictRef="g:coupling.g">-0.083 -0.019 0.101</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.077 -0.018 0.095</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</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">-0.0507 0.9056 0.4211 0.7577 -0.2398 0.6069 -0.6506 -0.3498 0.6741</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.642 -0.528 1.17</vector3>
                     <vector3 dictRef="g:coupling.g">-0.229 -0.189 0.418</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.214 -0.176 0.39</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">0.3292 -0.4796 0.8134 -0.103 0.838 0.5358 0.9386 0.2602 -0.2265</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -7.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.212 -0.093 0.305</vector3>
                     <vector3 dictRef="g:coupling.g">-0.076 -0.033 0.109</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.071 -0.031 0.102</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">0.4411 0.7302 0.5218 -0.0838 -0.5454 0.834 0.8935 -0.4116 -0.1794</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.574 -0.481 1.055</vector3>
                     <vector3 dictRef="g:coupling.g">-0.205 -0.172 0.376</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.191 -0.16 0.352</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">0.2871 0.9024 0.3212 0.5892 -0.4308 0.6835 0.7552 -0.007 -0.6554</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.286 -0.251 0.538</vector3>
                     <vector3 dictRef="g:coupling.g">-0.102 -0.09 0.192</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.096 -0.084 0.179</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">0.3361 -0.3925 0.8562 0.4368 0.8703 0.2275 0.8344 -0.2975 -0.4639</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.31 -0.244 0.553</vector3>
                     <vector3 dictRef="g:coupling.g">-0.11 -0.087 0.197</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.103 -0.081 0.184</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 cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3617 0.9231 -0.1306 -0.1742 0.0707 0.9822 0.9159 0.378 0.1352</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0022 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.46 -0.294 0.753</vector3>
                     <vector3 dictRef="g:coupling.g">-0.164 -0.105 0.269</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.153 -0.098 0.251</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</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">-0.27 -0.1954 0.9428 -0.6351 0.7721 -0.0219 0.7237 0.6047 0.3326</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -6.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.261 -0.08 0.342</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.029 0.122</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.027 0.114</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</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">-0.217 -0.5191 0.8267 -0.1615 0.8543 0.494 0.9627 0.0263 0.2692</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0015 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.359 -0.207 0.567</vector3>
                     <vector3 dictRef="g:coupling.g">-0.128 -0.074 0.202</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.12 -0.069 0.189</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</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">-0.4371 0.8994 0.0088 -0.2942 -0.1522 0.9436 0.8499 0.4098 0.3311</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 1.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.124 0.016 0.109</vector3>
                     <vector3 dictRef="g:coupling.g">-0.044 0.006 0.039</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.042 0.005 0.036</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</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">-0.6127 0.2854 0.737 -0.4032 0.6892 -0.6021 0.6797 0.666 0.3072</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.534 -0.476 1.01</vector3>
                     <vector3 dictRef="g:coupling.g">-0.191 -0.17 0.36</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.178 -0.159 0.337</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</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">-0.0469 0.9878 0.1485 -0.2508 -0.1556 0.9555 0.9669 0.0076 0.255</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -2.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.152 -0.023 0.175</vector3>
                     <vector3 dictRef="g:coupling.g">-0.054 -0.008 0.063</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.008 0.058</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</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">0.2737 0.8929 -0.3576 -0.0455 0.3834 0.9225 0.9607 -0.2362 0.1455</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0022 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.571 -1.18 2.751</vector3>
                     <vector3 dictRef="g:coupling.g">-0.561 -0.421 0.982</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.524 -0.394 0.918</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</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">-0.3511 -0.1422 0.9255 -0.2196 0.9733 0.0662 0.9102 0.18 0.373</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -2.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.157 -0.025 0.182</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.009 0.065</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.008 0.061</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</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">-0.5544 0.8264 0.0984 -0.2446 -0.2748 0.9299 0.7955 0.4914 0.3545</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.22 -0.198 0.418</vector3>
                     <vector3 dictRef="g:coupling.g">-0.079 -0.071 0.149</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.066 0.139</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</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">0.2068 0.9726 -0.1063 -0.2484 0.1573 0.9558 0.9463 -0.1713 0.2741</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.325 -0.312 0.637</vector3>
                     <vector3 dictRef="g:coupling.g">-0.116 -0.111 0.227</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.108 -0.104 0.213</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">-0.2969 -0.2748 0.9145 -0.2431 0.9479 0.2059 0.9234 0.1612 0.3483</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.18 -0.158 0.338</vector3>
                     <vector3 dictRef="g:coupling.g">-0.064 -0.056 0.121</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.06 -0.053 0.113</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</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">0.7455 0.6633 -0.0651 0.1677 -0.092 0.9815 -0.6451 0.7427 0.1798</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1396 -0.1288 0.2684</vector3>
                     <vector3 dictRef="g:coupling.mhz">-18.73 -17.286 36.016</vector3>
                     <vector3 dictRef="g:coupling.g">-6.683 -6.168 12.851</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.248 -5.766 12.014</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</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">0.743 0.6647 -0.0789 0.2046 -0.1133 0.9723 -0.6373 0.7385 0.2202</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1454 -0.1305 0.2759</vector3>
                     <vector3 dictRef="g:coupling.mhz">-24.89 -22.345 47.235</vector3>
                     <vector3 dictRef="g:coupling.g">-8.881 -7.973 16.855</vector3>
                     <vector3 dictRef="g:coupling.ten">-8.302 -7.454 15.756</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</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">0.6102 0.3323 0.7192 -0.6297 0.7543 0.1858 -0.4807 -0.5662 0.6695</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0261 8.0E-4 0.0253</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.945 0.452 13.493</vector3>
                     <vector3 dictRef="g:coupling.g">-4.976 0.161 4.815</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.652 0.151 4.501</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</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">PT76396.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jul  1 15:01:07 2025</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                     <module cmlx:templateRef="l601.state">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9588</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.4334 -0.8661 0.9012</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.6823 8.4976 -14.1799 -6.4334 -0.8661 0.9012</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-18.7699 -4.4433 -90.5877 -24.9111 -29.6243 -42.1133 2.0867 9.5345 -30.3742 -13.2187</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9144.6251 -5304.4255 -2842.3661 -219.4116 8.6528 -166.2077 64.0986 -23.6624 -47.1895 -2321.6859 -2031.7716 -1257.6553 31.7232 32.4066 -21.5158</array>
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               <property dictRef="cc:virtualorbs">
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(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)|Beta|Orbitals:</array>
               </property>
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