<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-NODO01</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">NSF</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">coments</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jun-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">62</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">62</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">118</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">592</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">180</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">180</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H32BIN3O)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H32BIN3O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FTS</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wB97xD/Def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(ts,noeigentest,calcfc)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">IOP(1/8=4)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=(XQC)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfprint</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfinput</scalar>
               </parameter>
            </parameterList>
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                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="2">
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                        y3="-1.03682"
                        z3="1.0498"/>
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                        y3="-0.8687"
                        z3="0.34351"/>
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                        y3="-1.22879"
                        z3="1.00164"/>
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                        y3="-1.45047"
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                        y3="-3.05255"
                        z3="0.33419"/>
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                        y3="-0.14477"
                        z3="2.25076"/>
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                        z3="2.01339"/>
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                        y3="1.68206"
                        z3="-6.38107"/>
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                        x3="0.93139"
                        y3="2.57024"
                        z3="-6.79522"/>
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                        x3="2.31554"
                        y3="2.65338"
                        z3="-6.94895"/>
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                        y3="1.7477"
                        z3="-6.50191"/>
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                        y3="3.33646"
                        z3="-7.24273"/>
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                        x3="2.75648"
                        y3="3.48494"
                        z3="-7.51747"/>
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                        x3="3.49074"
                        y3="-0.44559"
                        z3="-5.0337"/>
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                        x3="3.38512"
                        y3="-0.42611"
                        z3="-3.9691"/>
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                        x3="3.21074"
                        y3="-1.41028"
                        z3="-5.4023"/>
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                        x3="4.50897"
                        y3="-0.24575"
                        z3="-5.29481"/>
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                        x3="-1.1561"
                        y3="1.42262"
                        z3="-5.90521"/>
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                        z3="-6.29389"/>
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                        z3="-4.86676"/>
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                        id="a42"
                        x3="-1.62323"
                        y3="2.22474"
                        z3="-6.43745"/>
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                        x3="0.37265"
                        y3="-0.6017"
                        z3="-3.45014"/>
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                        x3="-0.17943"
                        y3="-1.8015"
                        z3="-3.08229"/>
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                        x3="-0.50126"
                        y3="-1.36135"
                        z3="-0.59333"/>
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                        x3="0.53353"
                        y3="-1.16236"
                        z3="-0.40758"/>
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                        x3="-1.0183"
                        y3="-0.43877"
                        z3="-0.75587"/>
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                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
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                  <bond atomRefs2="a16 a45" order="S"/>
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                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a50" order="S"/>
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                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a52" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a54 a58" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
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                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
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               <formula concise="C24H32BIN3O"/>
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               <list cmlx:templateRef="charge">
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                     <scalar dataType="xsd:integer" dictRef="g:mult">2</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H23BIN3O.C4H9/c1-13-7-6-8-14(2)18(13)25-20(21)24-16(11-26-12-17(24)23-25)19(27-22)15-9-4-3-5-10-15;1-4(2)3/h3-10,16,19H,11-12,21H2,1-2H3;1-3H3">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:string" dictRef="g:link0">/usr/local/CompChem/Gaussian/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=e7_tBuI_TS.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=e7_tBuI_TS.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=12000MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=12</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq IOP(1/8=4) SCF=(XQC</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=4,10=4,11=1,18=20,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=4,10=4,11=1,18=20,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=4,11=1,18=20,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="62">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="62">127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 1 14 14 11 1 1 12 12 12 12 12 12 1 1 1 12 1 1 1 12 1 1 1 12 14 12 1 1 1 1 16 1 12 12 12 12 1 12 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="62">126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="62">5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 1 2 2 3 1 1 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 2 0 1 1 1 1 0 1 0 0 0 0 1 0 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="62">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">1 2 2 2 3 3 3 7 7 7 9 11 11 11 15 15 15 16 16 16 16 17 17 17 18 18 18 21 21 21 23 23 23 26 26 27 27 28 28 29 29 30 30 31 35 35 35 39 39 39 43 45 45 45 52 52 53 53 54 54 55 55 57 57 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">46 3 7 11 4 5 6 8 9 10 56 12 13 14 18 22 44 17 44 45 51 19 48 50 20 49 50 22 26 43 24 25 43 27 28 29 35 30 39 31 32 31 33 34 36 37 38 40 41 42 44 46 47 52 53 54 55 56 57 58 59 60 59 61 62</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">2.0571 1.5074 1.5074 1.5075 1.108 1.0997 1.0997 1.108 1.0999 1.0997 1.9462 1.0998 1.0999 1.108 1.3973 1.3777 1.4049 1.3956 1.3967 1.54 1.07 1.07 1.07 1.402 1.07 1.07 1.3975 1.363 1.47 1.3184 1.2191 1.1101 1.5409 1.3947 1.3954 1.3952 1.54 1.3948 1.54 1.3948 1.0996 1.3951 1.0998 1.0996 1.07 1.07 1.07 1.07 1.07 1.07 1.371 1.07 1.07 1.54 1.3947 1.3954 1.3952 1.0997 1.3948 1.0997 1.3948 1.0996 1.3951 1.0998 1.0996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="113">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">3 3 7 2 2 2 4 4 5 2 2 2 8 8 9 7 2 2 2 12 12 13 18 18 22 17 17 17 44 44 45 16 16 16 19 19 48 15 15 15 20 20 49 22 22 26 15 24 24 25 21 21 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 27 27 27 36 36 37 28 28 28 40 40 41 21 21 23 15 15 16 16 16 16 46 46 47 1 17 45 45 53 52 52 55 52 52 57 53 53 59 9 54 54 59 55 55 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 22 23 23 23 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 44 44 44 45 45 45 45 45 45 46 50 52 52 52 53 53 53 54 54 54 55 55 55 56 57 57 57 59 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">7 11 11 4 5 6 5 6 6 8 9 10 9 10 10 56 12 13 14 13 14 14 22 44 44 44 45 51 45 51 51 19 48 50 48 50 50 20 49 50 49 50 50 26 43 43 21 25 43 43 27 28 28 29 35 35 30 39 39 31 32 32 31 33 33 30 34 34 36 37 38 37 38 38 40 41 42 41 42 42 23 44 44 16 43 43 46 47 52 47 52 52 45 18 53 54 54 55 56 56 57 58 58 59 60 60 53 59 61 61 57 62 62</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="113">114.5099 114.5282 114.4795 109.2909 111.8408 111.8517 107.6478 107.6493 108.3864 109.2975 111.8473 111.8424 107.616 107.6452 108.4172 142.5221 111.8308 111.8506 109.3171 108.4122 107.6337 107.621 134.7802 121.063 104.1553 116.8379 122.8494 89.5837 120.2926 90.1248 88.9191 106.8898 106.8898 121.2664 107.3395 106.8898 106.8898 107.9042 107.9042 116.8653 108.0756 107.9042 107.9042 126.7656 106.4689 126.7656 111.1882 113.8907 109.9569 102.4344 120.0128 119.993 119.9942 120.0086 120.0105 119.9808 119.994 119.9811 120.0249 119.9985 119.9972 120.0043 120.0047 120.0113 119.984 120.0 120.008 119.992 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 124.5975 110.9465 124.2809 121.9661 107.2326 130.7425 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 155.6566 121.9481 120.0128 119.993 119.9942 120.0086 120.0106 119.9808 119.994 119.9811 120.0249 119.9985 119.9972 120.0043 146.6888 120.0047 120.0113 119.984 120.0 120.008 119.992</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="153">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="153">7 7 7 11 11 11 3 3 3 11 11 11 3 3 3 7 7 7 2 8 10 7 22 22 22 44 44 44 18 44 18 18 22 22 44 44 44 45 45 45 51 51 51 17 17 45 45 51 51 17 17 17 44 44 44 51 51 51 16 19 48 15 20 49 26 43 22 22 43 43 22 22 26 26 24 24 25 25 21 21 28 28 21 21 27 27 26 26 35 35 26 26 26 29 29 29 26 26 39 39 26 26 26 30 30 30 27 27 32 32 28 28 33 33 21 21 23 23 16 47 52 16 16 46 46 47 47 45 45 54 54 45 45 53 53 52 52 56 56 52 55 52 52 58 58 53 53 60 60 54 54 61 61</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="153">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 9 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 18 18 18 21 21 21 21 21 21 21 21 21 21 23 23 23 23 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 43 43 43 43 45 45 45 45 45 45 45 45 45 52 52 52 52 52 52 52 52 53 53 53 53 53 53 54 54 54 54 55 55 55 55 57 57 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="153">3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 56 18 18 18 18 18 18 22 22 44 44 44 44 17 17 17 17 17 17 17 17 17 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 50 50 50 50 50 50 22 22 26 26 26 26 43 43 43 43 43 43 43 43 27 27 27 27 28 28 28 28 29 29 29 29 35 35 35 35 35 35 30 30 30 30 39 39 39 39 39 39 31 31 31 31 31 31 31 31 44 44 44 44 46 46 46 52 52 52 52 52 52 53 53 53 53 54 54 54 54 55 55 55 55 56 56 57 57 57 57 59 59 59 59 59 59 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="153">4 5 6 4 5 6 8 9 10 8 9 10 12 13 14 12 13 14 56 56 56 53 20 49 50 20 49 50 21 21 16 43 16 43 19 48 50 19 48 50 19 48 50 15 43 15 43 15 43 46 47 52 46 47 52 46 47 52 18 18 18 17 17 17 15 15 27 28 27 28 23 44 23 44 21 44 21 44 29 35 29 35 30 39 30 39 31 32 31 32 36 37 38 36 37 38 31 33 31 33 40 41 42 40 41 42 30 34 30 34 29 34 29 34 15 16 15 16 1 1 1 53 54 53 54 53 54 55 56 55 56 57 58 57 58 59 60 59 60 9 9 59 61 59 61 57 62 57 62 55 62 55 62</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="153">-67.5417 51.5576 173.3504 67.5819 -173.3188 -51.526 67.5612 -173.3708 -51.5401 -67.5845 51.4835 173.3142 51.3684 173.1867 -67.7242 -173.4942 -51.676 67.4132 106.0457 -133.8968 -17.7331 -156.7711 60.4543 -56.0992 -177.8225 -120.0602 123.3864 1.6631 -179.4985 0.956 -2.8646 179.6455 176.7588 -0.7311 122.5481 -122.7624 -0.1072 -55.8256 58.8639 -178.4809 32.6188 147.3083 -90.0364 2.0021 178.8371 -179.5802 -2.7452 91.5987 -91.5662 116.9878 -123.0122 -3.0122 -61.3316 58.6684 178.6684 28.1815 148.1815 -91.8185 -1.0032 -123.6585 121.6521 0.2129 121.9361 -121.5104 179.1871 -0.8129 -91.1476 88.8711 88.8524 -91.1289 -175.0428 0.3144 4.9572 -179.6856 -0.8811 -175.632 120.5372 -54.2137 179.9619 0.041 -0.0568 -179.9777 -179.9846 -0.0151 0.0341 -179.9964 0.0323 -179.9729 179.9532 -0.052 -62.8406 57.1594 177.1594 117.2385 -122.7615 -2.7615 0.0131 -179.9995 -179.9563 0.031 -57.6876 62.3124 -177.6876 122.2818 -117.7182 2.2818 0.0149 179.9892 -179.9798 -0.0055 -0.0376 179.9881 179.975 0.0007 0.2747 -176.9144 175.6495 -1.5396 85.7421 -34.2579 -154.2579 91.3292 -88.6521 -28.6708 151.3479 -148.6708 31.3479 179.9619 0.041 -0.0568 -179.9777 -179.9846 -0.0151 0.0341 -179.9964 0.0323 -179.9729 179.9532 -0.052 105.4153 -74.5056 0.0131 -179.9995 -179.9563 0.031 0.0149 179.9892 -179.9798 -0.0056 -0.0376 179.9881 179.975 0.0007</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="153">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">623</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">592</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1016</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">623</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">3298.5820505608</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">62</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>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 229 out of a maximum of 341</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="180">-0.86614 0.00014 0.00159 0.00170 0.00202 0.00381 0.00404 0.00454 0.00524 0.00683 0.00916 0.01094 0.01160 0.01243 0.01448 0.01607 0.01731 0.01758 0.01839 0.01880 0.01936 0.02014 0.02146 0.02277 0.02380 0.02424 0.02493 0.02573 0.02596 0.02631 0.02692 0.02837 0.02894 0.02927 0.02983 0.03166 0.03467 0.03530 0.03924 0.03974 0.04572 0.04842 0.05377 0.05497 0.05527 0.05598 0.05647 0.05697 0.05720 0.05757 0.05836 0.05869 0.05901 0.05949 0.06088 0.06502 0.06685 0.06923 0.07425 0.08124 0.08530 0.08931 0.09533 0.10311 0.11035 0.11186 0.11437 0.11494 0.11631 0.11973 0.11993 0.12091 0.12175 0.12272 0.12302 0.12402 0.12547 0.12604 0.12629 0.13088 0.13350 0.13521 0.14043 0.14092 0.14340 0.14560 0.14776 0.14941 0.14965 0.15082 0.15177 0.15258 0.16142 0.16524 0.17354 0.17561 0.17925 0.18002 0.18698 0.18985 0.19229 0.19395 0.19529 0.19704 0.19736 0.20525 0.21347 0.22242 0.22571 0.23037 0.23913 0.25887 0.26472 0.27744 0.28449 0.29119 0.29684 0.29905 0.30459 0.31006 0.31641 0.31841 0.32586 0.32653 0.32881 0.32970 0.33679 0.34437 0.34583 0.34661 0.34706 0.34757 0.34779 0.34839 0.34852 0.34858 0.34896 0.34937 0.35067 0.35083 0.35480 0.36157 0.36822 0.37290 0.37589 0.39252 0.39528 0.40171 0.40234 0.40763 0.40843 0.40876 0.40980 0.40999 0.41001 0.41087 0.41114 0.41521 0.42030 0.42844 0.43356 0.43930 0.44772 0.45323 0.46534 0.48671 0.49101 0.49399 0.49892 0.50335 0.52905 0.53182 0.57088 0.59123 0.62581 0.70154 0.91713 1.06193 2.30070 3.34648</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda0">2.911013208e-09</scalar>
                        <scalar dataType="xsd:double" dictRef="g:lambda">0.00000000e+00</scalar>
                     </list>
                     <list cmlx:templateRef="nolinear">
                        <scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
                     </list>
                     <list cmlx:templateRef="iteration">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00014659 0.00000002</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="331">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153</array>
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                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">3 3 7 2 2 2 4 4 5 2 2 2 8 8 9 7 2 2 2 12 12 13 18 18 22 17 17 17 44 44 45 16 16 16 19 19 48 15 15 15 20 20 49 22 22 26 15 24 24 25 21 21 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 27 27 27 36 36 37 28 28 28 40 40 41 21 21 23 15 15 16 16 16 16 46 46 47 1 17 45 45 53 52 52 55 52 52 57 53 53 59 9 54 54 59 55 55 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 22 23 23 23 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 44 44 44 45 45 45 45 45 45 46 50 52 52 52 53 53 53 54 54 54 55 55 55 56 57 57 57 59 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">7 11 11 4 5 6 5 6 6 8 9 10 9 10 10 56 12 13 14 13 14 14 22 44 44 44 45 51 45 51 51 19 48 50 48 50 50 20 49 50 49 50 50 26 43 43 21 25 43 43 27 28 28 29 35 35 30 39 39 31 32 32 31 33 33 30 34 34 36 37 38 37 38 38 40 41 42 41 42 42 23 44 44 16 43 43 46 47 52 47 52 52 45 18 53 54 54 55 56 56 57 58 58 59 60 60 53 59 61 61 57 62 62</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="113">113.3762 113.4592 113.43 109.4539 111.8402 111.8117 107.633 107.6155 108.3107 109.4796 111.7433 111.8665 107.6276 107.624 108.3253 102.4088 111.8166 111.8348 109.4331 108.2654 107.6456 107.6723 127.4636 120.6612 111.8064 108.7246 110.1763 109.5683 113.4345 105.6663 109.137 108.6224 109.2536 113.3528 107.7071 107.7903 109.9458 109.2636 110.2281 109.2626 108.1988 108.805 111.0456 119.7448 113.3056 126.9098 104.1978 119.6087 114.9829 119.9205 118.2612 118.6137 123.1236 117.3736 120.9777 121.6487 117.5278 121.0065 121.4596 120.8573 119.1209 120.0207 120.722 119.2261 120.0517 120.3946 119.8074 119.798 111.0165 110.814 110.8169 107.4388 108.1816 108.4503 111.3536 110.5902 110.954 107.4196 108.3183 108.0665 125.3925 102.9487 131.45 122.9438 107.5875 127.9772 108.8366 109.4912 110.8775 107.2252 109.5101 110.8088 104.2732 111.2853 119.5566 121.7074 118.7182 120.6011 119.5409 119.858 120.7584 119.5403 119.701 120.2162 119.6419 120.1414 131.0943 120.0767 119.7956 120.1277 119.6288 120.1964 120.1746</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="152">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="152">7 7 7 11 11 11 3 3 3 11 11 11 3 3 3 7 7 7 2 8 10 7 22 22 22 44 44 44 18 44 18 18 22 22 44 44 44 45 45 45 51 51 51 17 17 45 45 51 51 17 17 17 44 44 44 51 51 51 16 19 48 15 20 49 26 43 22 22 43 43 22 22 26 26 24 24 25 25 21 21 28 28 21 21 27 27 26 26 35 35 26 26 26 29 29 29 26 26 39 39 26 26 26 30 30 30 27 27 32 32 28 28 33 33 21 21 23 23 16 47 52 16 16 46 46 47 47 45 45 54 54 45 45 53 53 52 52 56 56 52 55 52 52 58 58 53 53 60 60 54 54 61</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="152">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 9 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 18 18 18 21 21 21 21 21 21 21 21 21 21 23 23 23 23 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 43 43 43 43 45 45 45 45 45 45 45 45 45 52 52 52 52 52 52 52 52 53 53 53 53 53 53 54 54 54 54 55 55 55 55 57 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="152">3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 56 18 18 18 18 18 18 22 22 44 44 44 44 17 17 17 17 17 17 17 17 17 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 50 50 50 50 50 50 22 22 26 26 26 26 43 43 43 43 43 43 43 43 27 27 27 27 28 28 28 28 29 29 29 29 35 35 35 35 35 35 30 30 30 30 39 39 39 39 39 39 31 31 31 31 31 31 31 31 44 44 44 44 46 46 46 52 52 52 52 52 52 53 53 53 53 54 54 54 54 55 55 55 55 56 56 57 57 57 57 59 59 59 59 59 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="152">4 5 6 4 5 6 8 9 10 8 9 10 12 13 14 12 13 14 56 56 56 53 20 49 50 20 49 50 21 21 16 43 16 43 19 48 50 19 48 50 19 48 50 15 43 15 43 15 43 46 47 52 46 47 52 46 47 52 18 18 18 17 17 17 15 15 27 28 27 28 23 44 23 44 21 44 21 44 29 35 29 35 30 39 30 39 31 32 31 32 36 37 38 36 37 38 31 33 31 33 40 41 42 40 41 42 30 34 30 34 29 34 29 34 15 16 15 16 1 1 1 53 54 53 54 53 54 55 56 55 56 57 58 57 58 59 60 59 60 9 9 59 61 59 61 57 62 57 62 55 62 55</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="152">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0589709136</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H32BIN3O(2)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="-0.660792"
                                 y3="1.863058"
                                 z3="-0.435994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.274758"
                                 y3="3.543552"
                                 z3="0.582679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.376666"
                                 y3="4.542406"
                                 z3="1.26687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-1.997659"
                                 y3="5.324756"
                                 z3="1.746303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="-0.766549"
                                 y3="4.073251"
                                 z3="2.052291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-0.702527"
                                 y3="5.041248"
                                 z3="0.555526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.113089"
                                 y3="2.711783"
                                 z3="1.519567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-3.860085"
                                 y3="3.361484"
                                 z3="2.017114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-3.661785"
                                 y3="1.921927"
                                 z3="0.98592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.504152"
                                 y3="2.241649"
                                 z3="2.305377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.021891"
                                 y3="4.086837"
                                 z3="-0.608585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.348937"
                                 y3="4.587745"
                                 z3="-1.31973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.567872"
                                 y3="3.296631"
                                 z3="-1.144578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.764496"
                                 y3="4.834269"
                                 z3="-0.265774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.242041"
                                 y3="-2.447343"
                                 z3="1.467535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.841492"
                                 y3="-1.879814"
                                 z3="0.310437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.482184"
                                 y3="-2.819056"
                                 z3="1.119796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.59578"
                                 y3="-3.375636"
                                 z3="2.287886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.273138"
                                 y3="-2.305669"
                                 z3="1.62549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.750479"
                                 y3="-3.080027"
                                 z3="3.304539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="2.644908"
                                 y3="-1.064525"
                                 z3="0.357139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a22"
                                 x3="2.545602"
                                 y3="-2.027888"
                                 z3="1.316178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2450 -3.0655 2.1687</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9561</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-182.7123 -195.9622 -202.0985</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.0140 -4.5158 9.4595</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.8787 -2.3712 -8.5075 2.0140 -4.5158 9.4595</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.0525 73.6167 13.0249 3.2758 50.1354 -43.7688 2.8319 10.0457 -12.0839 -4.9580</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12175.0578 -6330.8678 -1878.6151 298.3819 -335.9122 -133.6202 -0.3776 16.7145 -64.9996 -3132.8324 -2490.7595 -1350.7055 160.2908 97.9933 -43.4694</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H32BIN3O(2)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="-0.2103"
                                 y3="1.914895"
                                 z3="-0.424242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.349606"
                                 y3="3.848373"
                                 z3="0.532419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.951348"
                                 y3="3.85974"
                                 z3="1.991901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-1.43797"
                                 y3="4.714401"
                                 z3="2.500238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="-1.266054"
                                 y3="2.941186"
                                 z3="2.509191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="0.135741"
                                 y3="3.972351"
                                 z3="2.118116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.822713"
                                 y3="3.578694"
                                 z3="0.314047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-3.416744"
                                 y3="4.415094"
                                 z3="0.729984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-3.067716"
                                 y3="3.495517"
                                 z3="-0.755412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.149341"
                                 y3="2.655808"
                                 z3="0.816628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.835456"
                                 y3="5.042236"
                                 z3="-0.241452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.252241"
                                 y3="5.163501"
                                 z3="-0.130866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.066421"
                                 y3="4.964803"
                                 z3="-1.314112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.31637"
                                 y3="5.963508"
                                 z3="0.140242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.904429"
                                 y3="-2.096984"
                                 z3="1.639932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.273864"
                                 y3="-1.65829"
                                 z3="0.5111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.810717"
                                 y3="-2.408989"
                                 z3="1.738051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.207899"
                                 y3="-2.674161"
                                 z3="2.831523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.849342"
                                 y3="-2.100131"
                                 z3="1.911033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.756156"
                                 y3="-2.397483"
                                 z3="3.740348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="2.268578"
                                 y3="-1.255143"
                                 z3="0.291746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a22"
                                 x3="2.169035"
                                 y3="-1.856326"
                                 z3="1.507442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a23"
                                 x3="0.836071"
                                 y3="-0.279341"
                                 z3="-1.626297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.834664"
                                 y3="0.167855"
                                 z3="-2.135792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.128838"
                                 y3="-0.507959"
                                 z3="-2.309034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.547525"
                                 y3="-0.830905"
                                 z3="-0.187433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.135001"
                                 y3="0.29761"
                                 z3="0.399599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.157303"
                                 y3="-1.565534"
                                 z3="-1.212335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.387253"
                                 y3="0.691808"
                                 z3="-0.078181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.406841"
                                 y3="-1.132221"
                                 z3="-1.661786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.015962"
                                 y3="-0.013811"
                                 z3="-1.100046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.869841"
                                 y3="1.570061"
                                 z3="0.356751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.906503"
                                 y3="-1.683411"
                                 z3="-2.461793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.993129"
                                 y3="0.311824"
                                 z3="-1.463165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="3.437678"
                                 y3="1.049497"
                                 z3="1.4992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.423433"
                                 y3="1.348785"
                                 z3="1.191451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.338118"
                                 y3="0.423494"
                                 z3="2.398822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.996011"
                                 y3="1.956153"
                                 z3="1.766834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="3.478081"
                                 y3="-2.763304"
                                 z3="-1.816515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.092848"
                                 y3="-3.439961"
                                 z3="-1.039094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.621832"
                                 y3="-2.45161"
                                 z3="-2.436485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.171582"
                                 y3="-3.328387"
                                 z3="-2.45311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="1.070863"
                                 y3="-1.087154"
                                 z3="-0.323834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a44"
                                 x3="0.19187"
                                 y3="-1.693333"
                                 z3="0.541911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="-1.870781"
                                 y3="-2.247079"
                                 z3="-0.771766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.333693"
                                 y3="-1.834566"
                                 z3="-1.633847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.715918"
                                 y3="-3.338029"
                                 z3="-0.782352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.813126"
                                 y3="-3.498863"
                                 z3="1.52814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.185635"
                                 y3="-3.780582"
                                 z3="2.76388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a50"
                                 x3="-1.086507"
                                 y3="-2.149441"
                                 z3="2.908439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.547604"
                                 y3="-0.593116"
                                 z3="0.581181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a52"
                                 x3="-3.339098"
                                 y3="-1.912504"
                                 z3="-0.885063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a53"
                                 x3="-3.729848"
                                 y3="-0.588359"
                                 z3="-1.128285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a54"
                                 x3="-4.329012"
                                 y3="-2.885659"
                                 z3="-0.72182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a55"
                                 x3="-5.078367"
                                 y3="-0.249203"
                                 z3="-1.200765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.965663"
                                 y3="0.183967"
                                 z3="-1.262234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a57"
                                 x3="-5.68084"
                                 y3="-2.548191"
                                 z3="-0.797481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-4.039217"
                                 y3="-3.923717"
                                 z3="-0.535809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a59"
                                 x3="-6.058777"
                                 y3="-1.22845"
                                 z3="-1.034802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-5.365219"
                                 y3="0.787217"
                                 z3="-1.392217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="-6.441346"
                                 y3="-3.321841"
                                 z3="-0.670197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a62"
                                 x3="-7.116385"
                                 y3="-0.962387"
                                 z3="-1.093477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a51" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a17 a50" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a18 a50" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a35" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a39" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a39 a41" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                           <bond atomRefs2="a43 a44" order="S"/>
                           <bond atomRefs2="a45 a52" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a52 a54" order="S"/>
                           <bond atomRefs2="a52 a53" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a54 a58" order="S"/>
                           <bond atomRefs2="a54 a57" order="S"/>
                           <bond atomRefs2="a55 a60" order="S"/>
                           <bond atomRefs2="a55 a59" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                           <bond atomRefs2="a57 a61" order="S"/>
                           <bond atomRefs2="a59 a62" order="S"/>
                        </bondArray>
                        <formula concise="C24H32BIN3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">483.99176999999963</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C20H23BN3O.C4H9I/c1-14-7-6-8-15(2)19(14)24-20(21)23-17(12-25-13-18(23)22-24)11-16-9-4-3-5-10-16;1-4(2,3)5/h3-10,17H,11-13,21H2,1-2H3;1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,39,59,55,57,31,29,30,53,54,45,17,18,27,28,52,16,15,26,43,23,22,44,21,50;3,7,11,2,1/E:(1,2)(4,5)(7,8)(9,10)(14,15);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.3,19.3,20.3,22.2;/rA:62nICCHHHCHHHCHHHC3CCCHHNN2BHHC3C3C3C3C3C3HHHCHHHCHHHC3NCHHHHOHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;s16;s15;s17;s18;;s15s21;;s23;s23;s21;s26;s26;s27;s28;s29s30;s29;s30;s31;s27;s35;s35;s35;s28;s39;s39;s39;s21s23;s15s16s43;s16;s45;s45;s17;s18;s17s18;s16;s45;s52;s52;s53;s53;s54;s54;s55s57;s55;s57;s59;/rC:-.2103,1.9149,-.4242;-1.3496,3.8484,.5324;-.9513,3.8597,1.9919;-1.438,4.7144,2.5002;-1.2661,2.9412,2.5092;.1357,3.9724,2.1181;-2.8227,3.5787,.314;-3.4167,4.4151,.73;-3.0677,3.4955,-.7554;-3.1493,2.6558,.8166;-.8355,5.0422,-.2415;.2522,5.1635,-.1309;-1.0664,4.9648,-1.3141;-1.3164,5.9635,.1402;.9044,-2.097,1.6399;-1.2739,-1.6583,.5111;-1.8107,-2.409,1.7381;.2079,-2.6742,2.8315;-2.8493,-2.1001,1.911;.7562,-2.3975,3.7403;2.2686,-1.2551,.2917;2.169,-1.8563,1.5074;.8361,-.2793,-1.6263;1.8347,.1679,-2.1358;-.1288,-.508,-2.309;3.5475,-.8309,-.1874;4.135,.2976,.3996;4.1573,-1.5655,-1.2123;5.3873,.6918,-.0782;5.4068,-1.1322,-1.6618;6.016,-.0138,-1.1;5.8698,1.5701,.3568;5.9065,-1.6834,-2.4618;6.9931,.3118,-1.4632;3.4377,1.0495,1.4992;2.4234,1.3488,1.1915;3.3381,.4235,2.3988;3.996,1.9562,1.7668;3.4781,-2.7633,-1.8165;3.0928,-3.44,-1.0391;2.6218,-2.4516,-2.4365;4.1716,-3.3284,-2.4531;1.0709,-1.0872,-.3238;.1919,-1.6933,.5419;-1.8708,-2.2471,-.7718;-1.3337,-1.8346,-1.6338;-1.7159,-3.338,-.7824;-1.8131,-3.4989,1.5281;.1856,-3.7806,2.7639;-1.0865,-2.1494,2.9084;-1.5476,-.5931,.5812;-3.3391,-1.9125,-.8851;-3.7298,-.5884,-1.1283;-4.329,-2.8857,-.7218;-5.0784,-.2492,-1.2008;-2.9657,.184,-1.2622;-5.6808,-2.5482,-.7975;-4.0392,-3.9237,-.5358;-6.0588,-1.2285,-1.0348;-5.3652,.7872,-1.3922;-6.4413,-3.3218,-.6702;-7.1164,-.9624,-1.0935;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1559962 0.0966707 0.0726259</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 613 612 613 613 613 MxSgAt= 62 MxSgA2= 62.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 611 608 608 609 611 MxSgAt= 62 MxSgA2= 62.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7914</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    62.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     63 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  UHF open shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">18883 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integrals replicated using symmetry.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    1572864000 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      72.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf=         1 NMat=      72 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        2001</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NMat0=   72 NMatS0=     72 NMatT0=    0 NMatD0=   72 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FMM levels:  10  Number of levels for PrismC:   9</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   189 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">186 vectors produced by pass  0 Test12= 1.12D-13 1.00D-09 XBig12= 1.89D-01 9.42D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  1 Test12= 1.12D-13 1.00D-09 XBig12= 5.30D-02 4.21D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  2 Test12= 1.12D-13 1.00D-09 XBig12= 1.69D-03 5.44D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  3 Test12= 1.12D-13 1.00D-09 XBig12= 3.02D-05 6.92D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  4 Test12= 1.12D-13 1.00D-09 XBig12= 4.74D-07 7.87D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  5 Test12= 1.12D-13 1.00D-09 XBig12= 4.54D-09 6.84D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">182 vectors produced by pass  6 Test12= 1.12D-13 1.00D-09 XBig12= 3.78D-11 3.00D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">99 vectors produced by pass  7 Test12= 1.12D-13 1.00D-09 XBig12= 3.03D-13 4.77D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">12 vectors produced by pass  8 Test12= 1.12D-13 1.00D-09 XBig12= 4.59D-15 4.61D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass  9 Test12= 1.12D-13 1.00D-09 XBig12= 4.09D-15 2.15D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass 10 Test12= 1.12D-13 1.00D-09 XBig12= 1.85D-15 1.96D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 7.77D-16</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1402 with   189 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">419.299 -16.289 387.304 -36.736 40.978 319.984</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="62">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="62">I C C H H H C H H H C H H H C C C C H H N N B H H C C C C C C H H H C H H H C H H H C N C H H H H O H C C C C H C H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="62">127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 1 1 14 14 11 1 1 13 13 13 13 13 13 1 1 1 13 1 1 1 13 1 1 1 13 14 13 1 1 1 1 17 1 13 13 13 13 1 13 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="62">0.00030 0.27014 -0.02379 0.01269 0.00227 0.00231 -0.02346 0.01287 0.00230 0.00229 -0.02226 0.00244 0.00251 0.01372 -0.00349 -0.00053 0.00030 0.00031 0.00007 -0.00025 0.02028 0.00480 0.09109 -0.00170 -0.00367 -0.00157 0.00163 0.00068 0.00006 0.00016 0.00006 0.00002 0.00001 -0.00001 -0.00010 0.00002 0.00002 -0.00000 0.00061 0.00000 0.00000 -0.00000 -0.01242 0.01356 -0.00048 0.00103 0.00020 0.00018 -0.00022 0.00007 0.00142 0.00182 0.00032 -0.00022 0.00000 -0.00003 0.00005 0.00001 0.00002 0.00001 -0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="62">0.27248 303.68562 -26.74931 56.70522 10.14872 10.31143 -26.37588 57.54534 10.29924 10.25080 -25.02219 10.91753 11.20098 61.31913 -3.92405 -0.60110 0.33279 0.34354 0.32760 -1.12950 6.55204 1.55115 130.65559 -7.60624 -16.41083 -1.76421 1.83801 0.76877 0.07104 0.18388 0.06900 0.08815 0.04020 -0.02647 -0.11374 0.06944 0.07380 -0.01255 0.68512 0.01281 0.00486 -0.01123 -13.96124 4.38205 -0.54475 4.59588 0.87206 0.80962 -0.99975 -0.04493 6.33169 2.04243 0.35775 -0.25091 0.00080 -0.13089 0.05448 0.05667 0.02370 0.05227 -0.00171 0.02058</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="62">0.09723 108.36258 -9.54482 20.23383 3.62131 3.67937 -9.41157 20.53361 3.67503 3.65774 -8.92854 3.89565 3.99679 21.88019 -1.40020 -0.21449 0.11875 0.12258 0.11689 -0.40303 2.33793 0.55349 46.62116 -2.71409 -5.85579 -0.62952 0.65585 0.27432 0.02535 0.06561 0.02462 0.03146 0.01435 -0.00944 -0.04059 0.02478 0.02633 -0.00448 0.24447 0.00457 0.00173 -0.00401 -4.98172 1.56363 -0.19438 1.63992 0.31117 0.28889 -0.35674 -0.01603 2.25930 0.72879 0.12765 -0.08953 0.00028 -0.04670 0.01944 0.02022 0.00846 0.01865 -0.00061 0.00735</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="62">0.09089 101.29862 -8.92261 18.91482 3.38525 3.43952 -8.79805 19.19506 3.43546 3.41930 -8.34650 3.64170 3.73624 20.45386 -1.30892 -0.20051 0.11101 0.11459 0.10927 -0.37676 2.18553 0.51741 43.58201 -2.53717 -5.47406 -0.58848 0.61310 0.25643 0.02369 0.06134 0.02302 0.02941 0.01341 -0.00883 -0.03794 0.02316 0.02462 -0.00419 0.22853 0.00427 0.00162 -0.00375 -4.65697 1.46170 -0.18171 1.53302 0.29089 0.27006 -0.33348 -0.01499 2.11202 0.68128 0.11933 -0.08370 0.00027 -0.04366 0.01817 0.01890 0.00791 0.01744 -0.00057 0.00687</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="62">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="62">-0.008853 0.087932 -0.003593 -0.003007 0.002286 0.002996 0.001507 0.002338 0.002832 -0.006226 -0.000086 -0.006723 0.001580 0.001237 0.005187 -0.001456 -0.000408 -0.000437 -0.000128 -0.000360 -0.045974 -0.021302 0.033005 0.008992 -0.002146 0.002346 0.001362 0.001465 0.001101 0.001217 0.000825 0.000666 0.000630 0.000552 0.000606 0.000597 0.000120 0.000599 0.001387 0.000313 0.000682 0.000457 0.001855 -0.035521 0.003100 0.003877 0.001191 -0.000185 -0.000362 -0.001093 0.000071 0.001761 -0.000215 0.000189 0.000229 -0.000294 0.000033 -0.000008 0.000284 0.000415 0.000030 0.000156</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="62">-0.010096 0.119100 0.005621 0.004852 -0.004638 0.004554 -0.004558 -0.003300 0.003529 0.000299 -0.003408 -0.000909 -0.006947 -0.000702 -0.001551 0.001933 0.001339 0.000536 0.000631 0.000181 0.003097 -0.005988 0.027812 0.000208 0.003575 -0.001096 -0.000679 -0.001464 -0.000430 -0.000560 -0.000378 -0.000249 -0.000334 -0.000252 -0.000460 -0.000614 -0.000476 -0.000357 -0.000535 0.000324 0.000066 -0.000183 -0.023082 0.034460 -0.001242 -0.001217 0.001197 0.000799 0.000526 0.001057 0.000551 0.000122 0.001401 0.000423 0.000379 0.002296 0.000259 0.000440 0.000188 0.000209 0.000183 0.000113</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="62">0.018949 -0.207032 -0.002028 -0.001845 0.002353 -0.007550 0.003050 0.000962 -0.006361 0.005927 0.003494 0.007632 0.005367 -0.000535 -0.003636 -0.000477 -0.000930 -0.000098 -0.000503 0.000179 0.042877 0.027291 -0.060817 -0.009200 -0.001429 -0.001250 -0.000683 -0.000001 -0.000670 -0.000657 -0.000447 -0.000417 -0.000296 -0.000300 -0.000145 0.000017 0.000356 -0.000242 -0.000852 -0.000637 -0.000748 -0.000274 0.021226 0.001060 -0.001857 -0.002660 -0.002388 -0.000615 -0.000164 0.000036 -0.000623 -0.001883 -0.001186 -0.000612 -0.000608 -0.002003 -0.000292 -0.000432 -0.000471 -0.000624 -0.000213 -0.000268</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="62">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="62">0.044923 -0.494068 0.009743 0.002376 0.003252 0.008587 0.008552 0.001305 0.008026 0.001059 -0.007064 -0.002066 -0.000452 -0.006982 0.000813 0.002106 0.000797 0.000014 0.000497 -0.000117 -0.002431 -0.000526 -0.111330 0.004072 -0.002450 0.000235 0.001011 -0.000614 0.000438 -0.000011 -0.000047 0.000264 -0.000150 0.000109 0.000108 -0.000035 -0.000138 0.000165 -0.001643 -0.001218 -0.002085 -0.000683 0.006730 -0.020921 0.001605 -0.002442 0.003336 0.000630 -0.000013 0.000049 0.000005 0.001726 0.001073 0.000670 0.000747 0.001772 0.000400 0.000589 0.000532 0.000759 0.000315 0.000354</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="62">0.021978 -0.296681 0.006628 0.001756 0.007904 0.000424 -0.011514 -0.008395 -0.003862 -0.003768 0.011531 0.001402 0.009035 0.004597 0.001146 -0.000084 -0.000592 0.000101 -0.000628 -0.000086 0.001414 -0.000706 -0.047986 -0.010120 0.005194 0.000875 0.001696 -0.000566 0.000112 -0.000335 0.000114 0.000195 -0.000293 -0.000088 0.001253 0.001655 0.001044 0.000720 -0.000131 -0.000264 -0.000875 -0.000472 0.004765 -0.015577 -0.000656 -0.002719 0.001587 -0.000182 -0.000002 -0.000273 -0.001879 -0.000258 -0.000015 0.000116 0.000041 -0.000386 0.000209 0.000278 0.000062 -0.000087 0.000133 0.000068</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="62">-0.021993 0.306390 0.009869 0.007584 0.005302 0.001224 -0.008791 -0.002090 -0.003202 -0.008142 -0.009356 -0.007946 0.001126 -0.003545 -0.009137 0.001079 -0.000849 -0.000985 -0.000603 -0.000740 0.066729 0.027583 0.046736 -0.002226 0.015918 0.000234 0.000867 -0.000308 0.000216 0.000145 -0.000189 0.000106 0.000036 -0.000018 0.000558 0.001263 0.000371 0.000368 0.000204 0.000185 0.000996 0.000286 -0.016506 0.050047 -0.000770 0.001772 0.001503 -0.000241 -0.000594 0.000054 -0.000784 0.000097 0.001171 0.000575 0.000017 0.000102 0.000131 0.000478 0.000340 0.000008 0.000195 0.000104</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">-0.6597 0.6679 0.3444 0.215 -0.2714 0.9382 0.7201 0.693 0.0354</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0658 0.0303 0.0355</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.074 3.262 3.812</vector3>
                     <vector3 dictRef="g:coupling.g">-2.524 1.164 1.36</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.36 1.088 1.271</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">I</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">127</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0831 -0.571 0.8168 0.7648 0.489 0.4196 -0.6389 0.6595 0.396</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3911 -0.3907 0.7818</vector3>
                     <vector3 dictRef="g:coupling.mhz">-52.475 -52.432 104.908</vector3>
                     <vector3 dictRef="g:coupling.g">-18.724 -18.709 37.434</vector3>
                     <vector3 dictRef="g:coupling.ten">-17.504 -17.49 34.993</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">0.883 -0.404 -0.2387 -0.0274 -0.5522 0.8332 0.4685 0.7293 0.4987</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0098 -0.0088 0.0186</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.321 -1.179 2.5</vector3>
                     <vector3 dictRef="g:coupling.g">-0.471 -0.421 0.892</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.441 -0.393 0.834</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0531 -0.5372 0.8417 0.9753 -0.2088 -0.0717 0.2142 0.8172 0.5351</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0068 -0.0036 0.0104</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.626 -1.945 5.571</vector3>
                     <vector3 dictRef="g:coupling.g">-1.294 -0.694 1.988</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.21 -0.649 1.858</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">0.1975 0.7936 -0.5754 0.7382 -0.5067 -0.4454 0.645 0.3368 0.6859</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0077 -0.0047 0.0124</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.094 -2.516 6.61</vector3>
                     <vector3 dictRef="g:coupling.g">-1.461 -0.898 2.359</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.366 -0.839 2.205</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</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">0.0906 -0.1615 0.9827 0.7351 -0.6549 -0.1754 0.6719 0.7382 0.0594</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0077 -0.0048 0.0125</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.115 -2.537 6.652</vector3>
                     <vector3 dictRef="g:coupling.g">-1.468 -0.905 2.374</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.373 -0.846 2.219</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</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">-0.4086 0.885 0.2232 0.6757 0.1289 0.7258 -0.6136 -0.4474 0.6506</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0107 -0.0092 0.02</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.439 -1.239 2.678</vector3>
                     <vector3 dictRef="g:coupling.g">-0.513 -0.442 0.955</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.48 -0.413 0.893</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">0.6441 0.1957 0.7395 -0.2574 0.9658 -0.0313 0.7203 0.1701 -0.6724</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0069 -0.0036 0.0105</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.683 -1.91 5.593</vector3>
                     <vector3 dictRef="g:coupling.g">-1.314 -0.682 1.996</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.229 -0.637 1.866</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3071 0.0511 0.9503 -0.6711 0.7196 0.1782 0.6748 0.6925 -0.2553</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0078 -0.0047 0.0125</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.152 -2.534 6.686</vector3>
                     <vector3 dictRef="g:coupling.g">-1.481 -0.904 2.386</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.385 -0.845 2.23</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">0.8472 0.3194 0.4246 -0.4945 0.7663 0.4102 -0.1944 -0.5574 0.8071</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0077 -0.0047 0.0125</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.117 -2.53 6.647</vector3>
                     <vector3 dictRef="g:coupling.g">-1.469 -0.903 2.372</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.373 -0.844 2.217</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4759 0.4937 0.7278 0.6697 0.7399 -0.064 0.5701 -0.4569 0.6828</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0104 -0.009 0.0194</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.395 -1.207 2.601</vector3>
                     <vector3 dictRef="g:coupling.g">-0.498 -0.431 0.928</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.465 -0.403 0.868</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8706 0.4644 0.1625 -0.4781 0.7202 0.5027 0.1164 -0.5154 0.849</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 -0.0051 0.0126</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.035 -2.713 6.748</vector3>
                     <vector3 dictRef="g:coupling.g">-1.44 -0.968 2.408</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.346 -0.905 2.251</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3745 0.864 -0.3364 0.6814 -0.5025 -0.5321 0.6288 0.03 0.777</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 -0.0051 0.0127</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.045 -2.743 6.788</vector3>
                     <vector3 dictRef="g:coupling.g">-1.443 -0.979 2.422</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.349 -0.915 2.264</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">0.6809 0.7271 -0.088 -0.2904 0.3783 0.879 0.6723 -0.5729 0.4687</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0068 -0.0036 0.0104</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.634 -1.91 5.545</vector3>
                     <vector3 dictRef="g:coupling.g">-1.297 -0.682 1.978</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.212 -0.637 1.849</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">-0.0814 0.6631 0.7441 0.9898 0.1413 -0.0176 -0.1168 0.7351 -0.6679</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0119 0.0053 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.597 0.709 0.888</vector3>
                     <vector3 dictRef="g:coupling.g">-0.57 0.253 0.317</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.533 0.236 0.296</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8498 -0.4563 0.2638 -0.3476 -0.1089 0.9313 0.3962 0.8831 0.2511</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -6.0E-4 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.351 -0.077 0.427</vector3>
                     <vector3 dictRef="g:coupling.g">-0.125 -0.027 0.153</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.117 -0.026 0.143</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">0.4252 0.1549 0.8917 0.8264 -0.4682 -0.3127 0.3691 0.8699 -0.3271</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -6.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.183 -0.085 0.268</vector3>
                     <vector3 dictRef="g:coupling.g">-0.065 -0.03 0.096</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.061 -0.028 0.089</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">-0.2198 0.5703 0.7915 0.9751 0.1523 0.161 -0.0287 0.8072 -0.5896</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -4.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.112 -0.056 0.168</vector3>
                     <vector3 dictRef="g:coupling.g">-0.04 -0.02 0.06</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.019 0.056</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">0.5191 0.1524 0.841 0.715 -0.6166 -0.3296 0.4683 0.7724 -0.429</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -3.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.534 -0.143 0.676</vector3>
                     <vector3 dictRef="g:coupling.g">-0.19 -0.051 0.241</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.178 -0.048 0.226</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</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">0.4639 0.6306 0.6222 0.8857 -0.3161 -0.34 -0.0177 0.7088 -0.7052</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -3.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.339 -0.152 0.491</vector3>
                     <vector3 dictRef="g:coupling.g">-0.121 -0.054 0.175</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.113 -0.051 0.164</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">0.6638 0.6006 -0.4458 0.7479 -0.5312 0.3981 -0.0023 0.5977 0.8017</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0491 -0.0435 0.0926</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.895 -1.678 3.572</vector3>
                     <vector3 dictRef="g:coupling.g">-0.676 -0.599 1.275</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.632 -0.56 1.192</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</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">0.3552 0.8164 -0.4554 0.9347 -0.3031 0.1857 -0.0136 0.4916 0.8707</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0216 -0.0213 0.0429</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.833 -0.82 1.654</vector3>
                     <vector3 dictRef="g:coupling.g">-0.297 -0.293 0.59</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.278 -0.274 0.552</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</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">0.6306 0.3469 0.6942 -0.3646 -0.6572 0.6596 0.6851 -0.6691 -0.288</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0811 -0.0809 0.1619</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.878 -13.844 27.722</vector3>
                     <vector3 dictRef="g:coupling.g">-4.952 -4.94 9.892</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.629 -4.618 9.247</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.4025 0.0286 0.915 -0.2851 0.9537 0.0957 0.8699 0.2994 -0.392</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0137 -0.0012 0.015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.321 -0.658 7.979</vector3>
                     <vector3 dictRef="g:coupling.g">-2.612 -0.235 2.847</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.442 -0.219 2.662</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">-0.3487 -0.5973 0.7222 0.9337 -0.2884 0.2122 0.0815 0.7484 0.6583</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0171 -2.0E-4 0.0173</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.124 -0.111 9.236</vector3>
                     <vector3 dictRef="g:coupling.g">-3.256 -0.04 3.296</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.044 -0.037 3.081</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">-0.1799 -0.3926 0.902 -0.1584 0.9165 0.3673 0.9709 0.0767 0.2271</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.001 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.205 -0.14 0.345</vector3>
                     <vector3 dictRef="g:coupling.g">-0.073 -0.05 0.123</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.068 -0.047 0.115</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3504 -0.3681 0.8612 -0.479 0.8606 0.1729 0.8049 0.3519 0.4779</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0011 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.234 -0.143 0.377</vector3>
                     <vector3 dictRef="g:coupling.g">-0.083 -0.051 0.135</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.078 -0.048 0.126</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2275 0.9419 0.2473 0.2268 -0.2982 0.9272 0.947 -0.1548 -0.2815</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.227 -0.005 0.233</vector3>
                     <vector3 dictRef="g:coupling.g">-0.081 -0.002 0.083</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.076 -0.002 0.078</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</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">0.0814 -0.5646 0.8214 -0.2663 0.7818 0.5638 0.9605 0.2646 0.0867</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -4.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.108 -0.057 0.165</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.02 0.059</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.036 -0.019 0.055</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">0.1382 -0.5105 0.8487 0.1045 0.8597 0.5001 0.9849 -0.0196 -0.1721</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.107 -0.064 0.171</vector3>
                     <vector3 dictRef="g:coupling.g">-0.038 -0.023 0.061</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.036 -0.021 0.057</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</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">-0.0412 0.6311 0.7746 0.1017 0.7739 -0.6251 0.994 -0.053 0.0961</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -2.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.081 -0.031 0.112</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.011 0.04</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.01 0.038</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</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">-0.0789 -0.348 0.9342 -0.3074 0.8999 0.3093 0.9483 0.2628 0.178</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -3.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.252 -0.162 0.414</vector3>
                     <vector3 dictRef="g:coupling.g">-0.09 -0.058 0.148</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.084 -0.054 0.138</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3028 0.2471 0.9205 0.0632 0.9585 -0.2781 0.9509 -0.1424 -0.2746</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.204 -0.189 0.393</vector3>
                     <vector3 dictRef="g:coupling.g">-0.073 -0.068 0.14</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.068 -0.063 0.131</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">0.0824 0.1466 0.9858 -0.1446 0.9804 -0.1337 0.986 0.1316 -0.102</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.165 -0.142 0.307</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.051 0.11</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.055 -0.047 0.102</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">-0.476 -0.454 0.7532 -0.4282 0.8677 0.2524 0.7682 0.2024 0.6074</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -4.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.171 -0.047 0.218</vector3>
                     <vector3 dictRef="g:coupling.g">-0.061 -0.017 0.078</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.057 -0.016 0.073</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">-0.4269 -0.5906 0.6848 -0.598 0.7524 0.2762 0.6784 0.2916 0.6744</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -1.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.123 -0.066 1.188</vector3>
                     <vector3 dictRef="g:coupling.g">-0.401 -0.023 0.424</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.375 -0.022 0.396</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5989 0.5388 -0.5925 -0.4688 0.8357 0.2861 0.6493 0.1064 0.7531</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -3.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.553 -0.145 0.698</vector3>
                     <vector3 dictRef="g:coupling.g">-0.198 -0.052 0.249</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.185 -0.048 0.233</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3405 -0.5218 0.7822 -0.4427 0.8229 0.3562 0.8295 0.225 0.5112</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -3.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.427 -0.153 0.58</vector3>
                     <vector3 dictRef="g:coupling.g">-0.152 -0.055 0.207</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.142 -0.051 0.194</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</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">0.4815 0.859 -0.1738 0.1443 0.1178 0.9825 0.8645 -0.4982 -0.0672</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -8.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.201 -0.114 0.315</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.041 0.112</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.038 0.105</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</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">0.7101 0.6645 0.2327 -0.0686 -0.2637 0.9622 0.7007 -0.6992 -0.1417</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.487 -0.357 0.844</vector3>
                     <vector3 dictRef="g:coupling.g">-0.174 -0.127 0.301</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.163 -0.119 0.282</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5621 0.7803 -0.2741 0.4331 0.0047 0.9014 0.7046 -0.6253 -0.3353</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0012 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.953 -0.621 1.574</vector3>
                     <vector3 dictRef="g:coupling.g">-0.34 -0.221 0.562</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.318 -0.207 0.525</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">0.5587 0.8256 0.0784 0.2667 -0.2683 0.9257 0.7853 -0.4963 -0.3701</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.33 -0.263 0.593</vector3>
                     <vector3 dictRef="g:coupling.g">-0.118 -0.094 0.212</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.11 -0.088 0.198</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</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">-0.2376 0.9188 0.3152 0.9662 0.257 -0.0205 0.0999 -0.2996 0.9488</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0305 0.0035 0.0269</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.091 0.476 3.615</vector3>
                     <vector3 dictRef="g:coupling.g">-1.46 0.17 1.29</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.365 0.159 1.206</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</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">0.9723 0.1484 0.1808 -0.0582 -0.5952 0.8015 -0.2266 0.7897 0.57</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0416 -0.035 0.0766</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.605 -1.349 2.954</vector3>
                     <vector3 dictRef="g:coupling.g">-0.573 -0.481 1.054</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.535 -0.45 0.985</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</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">-0.0929 0.6331 0.7685 -0.3454 0.7034 -0.6212 0.9339 0.3231 -0.1533</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0014 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.324 -0.181 0.505</vector3>
                     <vector3 dictRef="g:coupling.g">-0.116 -0.065 0.18</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.108 -0.06 0.168</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</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">0.1823 -0.4071 0.895 0.4757 0.8331 0.2821 0.8605 -0.3744 -0.3455</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.002 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.145 -1.073 3.218</vector3>
                     <vector3 dictRef="g:coupling.g">-0.765 -0.383 1.148</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.715 -0.358 1.073</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</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">-0.2427 -0.1495 0.9585 -0.6914 0.7198 -0.0628 0.6805 0.6779 0.278</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0021 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.613 -1.141 2.754</vector3>
                     <vector3 dictRef="g:coupling.g">-0.576 -0.407 0.983</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.538 -0.381 0.919</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</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">0.3268 0.0148 0.945 0.8376 -0.4676 -0.2823 0.4377 0.8838 -0.1652</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.363 -0.254 0.617</vector3>
                     <vector3 dictRef="g:coupling.g">-0.13 -0.091 0.22</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.121 -0.085 0.206</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</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">0.0597 0.4981 0.865 0.9982 -0.0226 -0.0559 -0.0083 0.8668 -0.4986</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.27 -0.193 0.463</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.069 0.165</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.064 0.154</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9742 -0.027 0.2242 -0.2253 -0.0429 0.9734 0.0167 0.9987 0.0479</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 1.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.084 -0.007 -0.077</vector3>
                     <vector3 dictRef="g:coupling.g">0.03 -0.003 -0.027</vector3>
                     <vector3 dictRef="g:coupling.ten">0.028 -0.002 -0.026</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6047 0.2092 0.7685 -0.429 0.8985 0.093 0.6711 0.3859 -0.6331</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 5.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.235 0.25 0.985</vector3>
                     <vector3 dictRef="g:coupling.g">-0.441 0.089 0.352</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.412 0.083 0.329</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</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">0.1466 -0.1686 0.9747 -0.5128 0.8296 0.2206 0.8459 0.5322 -0.0352</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -9.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.26 -0.123 0.384</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.044 0.137</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.041 0.128</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</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">0.2985 -0.4187 0.8577 0.8761 -0.2362 -0.4202 0.3785 0.8769 0.2963</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -5.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.237 -0.067 0.303</vector3>
                     <vector3 dictRef="g:coupling.g">-0.084 -0.024 0.108</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.079 -0.022 0.101</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">0.1994 -0.4732 0.8581 0.7943 -0.4348 -0.4243 0.5739 0.7662 0.2892</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -2.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.121 -0.032 0.153</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.011 0.055</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.011 0.051</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</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">-0.1028 0.0606 0.9929 0.7345 -0.6685 0.1169 0.6708 0.7413 0.0242</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.082 -0.06 0.142</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.021 0.051</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.02 0.047</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">0.3402 -0.1565 0.9272 0.8235 -0.4265 -0.3741 0.454 0.8908 -0.0162</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.001 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.153 -0.553 1.706</vector3>
                     <vector3 dictRef="g:coupling.g">-0.412 -0.197 0.609</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.385 -0.184 0.569</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">-0.5457 0.1672 0.8211 -0.5811 0.6305 -0.5146 0.6038 0.758 0.2469</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -2.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.054 -0.029 0.083</vector3>
                     <vector3 dictRef="g:coupling.g">-0.019 -0.01 0.03</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.018 -0.01 0.028</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">-0.0534 -0.3784 0.9241 0.8501 -0.5027 -0.1567 0.5238 0.7773 0.3485</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.344 -0.217 0.561</vector3>
                     <vector3 dictRef="g:coupling.g">-0.123 -0.078 0.2</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.115 -0.073 0.187</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</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">0.2197 -0.4835 0.8473 0.6856 -0.5414 -0.4867 0.6941 0.6878 0.2125</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -2.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.087 -0.024 0.111</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.009 0.04</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.008 0.037</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</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">0.2295 -0.2125 0.9498 -0.6159 0.7239 0.3108 0.7536 0.6563 -0.0352</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.345 -0.231 0.576</vector3>
                     <vector3 dictRef="g:coupling.g">-0.123 -0.083 0.206</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.115 -0.077 0.192</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</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">-0.0314 -0.3606 0.9322 0.8127 -0.5521 -0.1862 0.5818 0.7518 0.3104</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.156 -0.114 0.271</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.041 0.097</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.038 0.09</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.89836642e-01 -1.20607733e+00 8.53229374e-01</array>
               </module>
               <module cmlx:templateRef="l716.polarizability">
                  <array cmlx:templateRef="polariz"
                         dataType="xsd:double"
                         dictRef="cc:polarizability"
                         size="6">0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="62">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="62">53 6 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 1 1 7 7 5 1 1 6 6 6 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 7 6 1 1 1 1 8 1 6 6 6 6 1 6 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023245498 0.031159962 -0.029320852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007760927 -0.003134285 0.007784421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000587665 -0.000868826 0.001743792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000977657 0.000053017 -0.000467698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000136825 -0.000169137 -0.000593128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000072933 0.000266593 -0.000173451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002164972 0.001279164 0.000542627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000724221 -0.001228911 0.000086556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001433145 0.000536493 0.001259174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000081138 -0.000591127 -0.000694050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000702540 -0.001431254 -0.000412701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000094314 0.000314993 0.000006031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000443802 0.000166532 0.000291948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000083382 0.000600713 0.000867974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.065306443 0.170491859 -0.009476929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.129197388 0.043617614 0.033197658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.082763829 -0.074938227 -0.001486586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021855039 -0.049503074 0.005239652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001533269 -0.015486226 0.015796005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014719166 -0.017300239 -0.011345592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016682939 -0.046375120 0.008106542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016322012 -0.057314654 -0.018740746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049525163 0.012334956 -0.021206466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005616390 -0.002249134 0.008132748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045286593 0.017478951 0.035101706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003134023 -0.009242970 -0.005215426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020091540 -0.024969993 0.012993230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033296809 -0.003126957 0.002823481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002946621 0.004921734 -0.002526185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005505144 0.001319212 -0.000948249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001437743 0.002481235 -0.001393768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005402610 -0.001386430 0.001382960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002298062 -0.004482764 0.002797151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002001678 -0.003766157 0.002573108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023288304 0.028771466 -0.017516550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001074419 -0.001203758 0.022374052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004625290 -0.019967363 -0.005611851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018854775 0.002114756 -0.003476640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040392308 0.003139026 -0.005854836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008656521 -0.018283524 -0.006425289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006646326 0.000925072 0.020809302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010215333 0.013878754 -0.008792205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003127635 0.005601877 0.050202097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018199505 0.034045160 -0.097322004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.072180408 -0.025229888 0.018141802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008410559 -0.005486659 0.003505394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009291967 0.014938297 0.004861029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027761276 -0.009661167 0.009099265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017052191 -0.004515682 -0.018245436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006322308 0.006543735 -0.006181599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036035788 -0.004222220 0.011948673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008002020 0.014612605 -0.017239249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001577351 -0.002817369 0.003216560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004352435 -0.001149145 0.003400931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002487848 -0.002931514 0.002525820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005630515 0.001032578 0.000132503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004779861 0.000591749 0.000360515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003100567 -0.002181664 0.002532022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001889246 -0.002874265 0.004377727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002719727 0.002931295 -0.002755021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004833527 -0.000461984 -0.000920117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002005218 0.002402292 -0.003871831</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.170491859</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025197394</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7947</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7965</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7973</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7974</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7970</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7961</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7952</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7937</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7928</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7911</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7908</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7889</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7885</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7869</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7866</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7852</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7854</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7845</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7847</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7840</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7846</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7840</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7847</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7844</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7852</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7850</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7859</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7856</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7864</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7861</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7870</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7867</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7878</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7870</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7882</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7876</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7885</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7881</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7886</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7886</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7886</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7889</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7882</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7887</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7884</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7890</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7876</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7889</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7855</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7886</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7860</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7890</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7862</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7871</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7835</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7852</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7835</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7832</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7831</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7852</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7867</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7897</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7905</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7916</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7909</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7864</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7862</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7791</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7860</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7836</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7863</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7864</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7980</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7983</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7951</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.8010</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7910</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7864</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7911</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7895</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7912</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7931</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7921</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7939</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7928</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7936</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7939</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7931</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7939</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7924</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7940</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7936</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7932</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7914</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7946</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7904</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7959</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7915</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7950</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7939</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7942</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7947</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7969</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7995</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.8023</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7998</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.8024</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.8011</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7985</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7912</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7938</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7871</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7950</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7897</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7924</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7920</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7920</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7934</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7916</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7941</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7910</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7943</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7924</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7934</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7931</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7930</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7931</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7929</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7936</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7935</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7938</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7930</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7927</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7929</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7939</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7953</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7962</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7954</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7928</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7901</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7925</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7916</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7979</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7957</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7950</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7919</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7946</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7934</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7954</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7945</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7948</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7947</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7942</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7956</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7943</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7960</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7949</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7958</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7951</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7958</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7955</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7960</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7961</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7962</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7965</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7964</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7967</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7961</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7958</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7945</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7937</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7924</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7931</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7935</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7934</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7931</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7939</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7944</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7938</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7937</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7974</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7920</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7969</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7957</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7958</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7958</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7962</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7956</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7955</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7955</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7956</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7957</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7956</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7960</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7962</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7961</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7962</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7962</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7958</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7965</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7961</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7966</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7967</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7962</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7963</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7962</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7965</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7971</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7974</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7955</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7954</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7956</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7960</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7956</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7957</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7965</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7964</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7961</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7960</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7960</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7959</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7960</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7960</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7958</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7960</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7960</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7958</scalar>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">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">-1494.67575171049</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.67578685136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035140863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.67578360345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003247903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.67577812414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005479307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.67577377841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004345738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.67687242179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001098643380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.67690651495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034093166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.67690686403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000349075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.67690696476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.67690697438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.67690697796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.67690698013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.67690698131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.67690698178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.67690698187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.67690698190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1494.67690698</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7960</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.297059204828e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.001009062058e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.914558062738e+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=  1572072142 LenY=  1571683390</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">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">0.7960</scalar>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="62">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="62">I C C H H H C H H H C H H H C C C C H H N N B H H C C C C C C H H H C H H H C H H H C N C H H H H O H C C C C H C H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="62">127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 1 1 14 14 11 1 1 13 13 13 13 13 13 1 1 1 13 1 1 1 13 1 1 1 13 14 13 1 1 1 1 17 1 13 13 13 13 1 13 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="62">0.00033 0.20118 -0.01527 0.00855 0.00141 0.00145 -0.01581 0.00815 0.00136 0.00137 -0.01448 0.00152 0.00151 0.00899 -0.00546 -0.00300 0.00013 0.00006 -0.00005 -0.00014 0.04366 0.00695 0.05653 -0.00514 -0.00686 -0.00608 0.00507 0.00403 -0.00000 0.00020 0.00068 0.00009 0.00006 -0.00006 -0.00054 0.00007 0.00008 -0.00002 0.00304 -0.00005 -0.00006 0.00002 -0.01955 0.02501 0.00152 -0.00005 -0.00002 -0.00002 -0.00015 -0.00031 0.00117 -0.00036 0.00021 0.00007 -0.00004 -0.00000 -0.00008 -0.00000 0.00009 0.00000 0.00000 -0.00001</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="62">0.30153 226.16915 -17.16335 38.21958 6.31852 6.48143 -17.77530 36.41731 6.06801 6.14445 -16.28063 6.77278 6.73519 40.16832 -6.13751 -3.36698 0.14410 0.06407 -0.24280 -0.61475 14.10548 2.24431 81.08125 -22.95327 -30.67967 -6.83975 5.70263 4.53009 -0.00200 0.22695 0.75958 0.38449 0.28075 -0.25884 -0.61094 0.29130 0.33921 -0.09096 3.41512 -0.22906 -0.25017 0.08774 -21.97801 8.07947 1.70736 -0.23462 -0.08627 -0.10525 -0.66163 0.18561 5.20913 -0.40151 0.23704 0.07674 -0.04400 -0.01689 -0.08462 -0.01979 0.09977 0.01957 0.01399 -0.03056</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="62">0.10759 80.70278 -6.12431 13.63770 2.25461 2.31274 -6.34267 12.99460 2.16522 2.19249 -5.80934 2.41670 2.40328 14.33306 -2.19002 -1.20142 0.05142 0.02286 -0.08664 -0.21936 5.03319 0.80082 28.93181 -8.19030 -10.94727 -2.44059 2.03484 1.61645 -0.00071 0.08098 0.27104 0.13720 0.10018 -0.09236 -0.21800 0.10394 0.12104 -0.03246 1.21860 -0.08174 -0.08927 0.03131 -7.84230 2.88296 0.60923 -0.08372 -0.03078 -0.03756 -0.23609 0.06623 1.85875 -0.14327 0.08458 0.02738 -0.01570 -0.00603 -0.03019 -0.00706 0.03560 0.00698 0.00499 -0.01090</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="62">0.10058 75.44191 -5.72508 12.74868 2.10763 2.16197 -5.92920 12.14751 2.02407 2.04957 -5.43064 2.25916 2.24662 13.39871 -2.04725 -1.12310 0.04807 0.02137 -0.08099 -0.20506 4.70508 0.74862 27.04579 -7.65639 -10.23364 -2.28150 1.90219 1.51108 -0.00067 0.07570 0.25337 0.12825 0.09365 -0.08634 -0.20379 0.09717 0.11315 -0.03034 1.13916 -0.07641 -0.08345 0.02927 -7.33108 2.69502 0.56951 -0.07826 -0.02878 -0.03511 -0.22070 0.06191 1.73758 -0.13393 0.07907 0.02560 -0.01468 -0.00563 -0.02823 -0.00660 0.03328 0.00653 0.00467 -0.01019</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="62">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="62">0.018702 -0.091727 -0.006232 -0.003849 -0.004525 0.000267 0.013230 0.006576 0.004592 0.005467 -0.005820 0.001430 -0.004326 -0.003604 0.006680 0.002419 0.000559 -0.000306 0.000436 -0.000777 -0.145299 -0.036954 -0.069875 0.004850 0.004627 0.005372 0.003253 0.000221 0.002328 0.002726 0.000595 0.000899 0.001036 0.000979 0.000173 -0.000741 -0.000227 0.000393 0.002467 -0.000538 0.001415 0.000383 -0.026177 -0.088612 -0.000210 0.003394 0.000380 0.000142 -0.000562 -0.002052 0.002284 0.001324 0.000937 0.000326 0.000900 0.001677 0.000538 0.000334 0.000258 0.000780 0.000276 0.000418</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="62">-0.039044 0.235839 -0.006699 -0.001823 -0.002432 -0.003269 -0.006777 -0.002402 -0.003187 -0.000949 0.009134 0.001963 0.000506 0.006445 -0.011963 -0.000969 -0.000214 -0.000705 -0.000131 -0.000468 0.188437 0.036058 0.109257 0.001936 -0.004154 -0.003520 -0.003076 -0.004418 -0.000872 -0.001126 -0.000284 -0.000324 -0.000561 -0.000502 0.000213 0.001105 -0.000383 -0.000017 -0.001247 0.001834 0.000050 -0.000048 -0.002019 0.134824 -0.002388 -0.000836 0.000904 0.000300 0.000232 0.001050 -0.001018 0.000072 -0.000355 -0.000218 -0.000083 -0.000191 0.000056 0.000130 -0.000358 -0.000254 -0.000026 -0.000151</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="62">0.020341 -0.144111 0.012930 0.005671 0.006957 0.003003 -0.006453 -0.004175 -0.001405 -0.004518 -0.003314 -0.003394 0.003820 -0.002841 0.005283 -0.001451 -0.000345 0.001011 -0.000305 0.001244 -0.043138 0.000896 -0.039383 -0.006786 -0.000473 -0.001852 -0.000177 0.004197 -0.001456 -0.001601 -0.000312 -0.000575 -0.000475 -0.000477 -0.000386 -0.000363 0.000610 -0.000377 -0.001220 -0.001296 -0.001464 -0.000335 0.028196 -0.046212 0.002598 -0.002558 -0.001284 -0.000442 0.000330 0.001002 -0.001266 -0.001397 -0.000583 -0.000108 -0.000817 -0.001486 -0.000594 -0.000463 0.000101 -0.000526 -0.000250 -0.000267</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="62">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="62">0.038913 -0.297585 0.000881 -0.001101 -0.001238 0.000025 0.001075 -0.001936 0.000527 0.004698 0.004621 0.005646 0.000150 0.000330 0.003723 0.001666 0.001026 0.000406 0.000541 0.000089 -0.027076 -0.011633 -0.090476 0.006943 -0.001528 0.003150 0.002138 -0.001919 0.001563 0.000739 -0.001436 0.000441 -0.000217 0.000202 0.001002 0.000342 0.000587 0.000472 -0.005275 -0.002483 -0.004952 -0.001554 -0.001495 -0.016583 0.002029 0.003256 0.001808 0.001034 0.000364 -0.000520 -0.000565 0.000751 0.000522 0.000561 0.000359 0.000210 0.000345 0.000578 0.000290 0.000303 0.000258 0.000190</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="62">0.018113 -0.147396 0.003426 0.000438 0.000014 0.006442 0.001547 -0.000424 0.005862 -0.001972 -0.001592 -0.003287 -0.001804 -0.001301 0.001203 -0.001716 -0.001528 -0.000477 -0.000913 -0.000466 -0.010985 -0.008041 -0.049455 -0.016291 0.015498 -0.001070 0.006089 -0.001245 -0.000922 -0.001567 0.001448 0.000139 -0.000568 -0.000251 0.001588 0.001496 0.001549 0.000828 0.002161 -0.000440 -0.001223 -0.000854 -0.004887 -0.009126 0.001431 0.001077 0.000197 -0.000813 -0.000348 0.000009 -0.002693 0.000058 0.000230 0.000024 0.000209 0.000481 0.000051 -0.000015 0.000097 0.000350 0.000013 0.000076</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="62">-0.035146 0.249622 0.002363 0.003352 -0.003612 0.001514 -0.000285 0.001055 0.001388 0.000171 -0.007973 -0.002047 -0.005934 -0.002260 -0.008664 -0.001090 -0.000898 -0.001320 -0.000425 -0.000872 0.185224 0.056813 0.118820 -0.000800 0.010821 0.002397 0.000540 -0.001872 0.001370 0.001401 -0.002407 0.000125 0.000089 -0.000173 0.001162 0.002065 0.001071 0.000636 -0.000914 0.000654 0.002197 0.000865 0.044512 0.094753 0.001460 0.000881 0.000188 -0.000839 -0.001272 -0.000353 -0.000373 0.000029 0.000637 0.000226 0.000126 0.000630 -0.000026 -0.000001 0.000211 0.000224 0.000022 0.000060</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">-0.4164 0.8246 0.383 -0.0205 -0.4297 0.9027 0.909 0.368 0.1958</matrix>
                     <vector3 dictRef="g:coupling.au">-0.075 0.0367 0.0384</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.064 3.94 4.123</vector3>
                     <vector3 dictRef="g:coupling.g">-2.877 1.406 1.471</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.69 1.314 1.375</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">I</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">127</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2283 -0.5373 0.8119 0.8537 0.2904 0.4322 -0.468 0.7919 0.3924</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2678 -0.2676 0.5354</vector3>
                     <vector3 dictRef="g:coupling.mhz">-35.942 -35.904 71.846</vector3>
                     <vector3 dictRef="g:coupling.g">-12.825 -12.811 25.637</vector3>
                     <vector3 dictRef="g:coupling.ten">-11.989 -11.976 23.965</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">-0.645 0.7639 0.0199 0.7445 0.6341 -0.209 0.1723 0.12 0.9777</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0074 -0.0064 0.0138</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.99 -0.865 1.855</vector3>
                     <vector3 dictRef="g:coupling.g">-0.353 -0.309 0.662</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.33 -0.288 0.619</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8062 0.5522 -0.2122 -0.5916 0.7535 -0.2868 0.0015 0.3567 0.9342</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0022 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.517 -1.192 3.709</vector3>
                     <vector3 dictRef="g:coupling.g">-0.898 -0.425 1.324</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.84 -0.398 1.237</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">0.8218 0.5469 0.1597 -0.5688 0.7715 0.2849 0.0326 -0.3249 0.9452</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0029 0.0082</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.853 -1.522 4.375</vector3>
                     <vector3 dictRef="g:coupling.g">-1.018 -0.543 1.561</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.952 -0.508 1.459</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</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">0.6811 0.4208 -0.5991 -0.3887 0.9013 0.1912 0.6204 0.1027 0.7775</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.003 0.0083</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.873 -1.579 4.452</vector3>
                     <vector3 dictRef="g:coupling.g">-1.025 -0.563 1.588</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.958 -0.527 1.485</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</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">-0.0868 0.8146 0.5735 -0.0328 -0.5777 0.8156 0.9957 0.052 0.0768</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0071 -0.0063 0.0134</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.952 -0.847 1.799</vector3>
                     <vector3 dictRef="g:coupling.g">-0.34 -0.302 0.642</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.317 -0.283 0.6</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">-0.0436 -0.4492 0.8924 0.2103 0.8691 0.4478 0.9767 -0.2072 -0.0565</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0023 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.5 -1.241 3.741</vector3>
                     <vector3 dictRef="g:coupling.g">-0.892 -0.443 1.335</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.834 -0.414 1.248</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4491 -0.3976 0.8001 -0.2905 0.9119 0.29 0.8449 0.1022 0.525</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0029 0.0083</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.873 -1.554 4.427</vector3>
                     <vector3 dictRef="g:coupling.g">-1.025 -0.555 1.58</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.958 -0.518 1.477</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">0.3239 -0.381 0.866 -0.3416 0.8064 0.4826 0.8822 0.4522 -0.1311</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0028 0.0082</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.845 -1.514 4.358</vector3>
                     <vector3 dictRef="g:coupling.g">-1.015 -0.54 1.555</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.949 -0.505 1.454</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6241 0.468 0.6257 0.745 0.1149 0.6572 0.2357 0.8762 -0.4203</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0077 -0.0065 0.0142</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.032 -0.874 1.906</vector3>
                     <vector3 dictRef="g:coupling.g">-0.368 -0.312 0.68</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.344 -0.291 0.636</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5832 -0.2364 0.7772 -0.4522 0.7003 0.5524 0.6748 0.6736 -0.3015</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0033 0.0085</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.795 -1.759 4.554</vector3>
                     <vector3 dictRef="g:coupling.g">-0.997 -0.628 1.625</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.932 -0.587 1.519</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7873 0.4325 0.4395 -0.605 0.6793 0.4154 -0.1189 -0.5929 0.7964</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0033 0.0085</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.801 -1.737 4.539</vector3>
                     <vector3 dictRef="g:coupling.g">-1.0 -0.62 1.619</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.934 -0.579 1.514</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">0.7458 0.1111 0.6569 -0.6636 0.2105 0.7178 0.0585 0.9713 -0.2307</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0023 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.508 -1.228 3.736</vector3>
                     <vector3 dictRef="g:coupling.g">-0.895 -0.438 1.333</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.837 -0.41 1.246</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">-0.1679 0.9111 0.3764 0.9673 0.0787 0.241 -0.19 -0.4045 0.8946</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0162 0.0073 0.0089</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.178 0.977 1.2</vector3>
                     <vector3 dictRef="g:coupling.g">-0.777 0.349 0.428</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.726 0.326 0.4</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1261 0.5128 0.8492 -0.5004 0.7721 -0.3919 0.8566 0.3755 -0.3539</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0015 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.317 -0.201 0.518</vector3>
                     <vector3 dictRef="g:coupling.g">-0.113 -0.072 0.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.106 -0.067 0.173</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">0.5411 0.1463 0.8281 -0.4608 0.8754 0.1464 0.7035 0.4608 -0.5411</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -9.0E-4 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.202 -0.121 0.323</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.043 0.115</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.04 0.108</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">-0.1267 0.8833 0.4514 0.9549 -0.0145 0.2964 -0.2684 -0.4686 0.8416</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -5.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.193 -0.062 0.255</vector3>
                     <vector3 dictRef="g:coupling.g">-0.069 -0.022 0.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.064 -0.021 0.085</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">0.5299 0.0905 0.8432 -0.3981 0.9045 0.1531 0.7488 0.4169 -0.5153</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -4.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.493 -0.235 0.729</vector3>
                     <vector3 dictRef="g:coupling.g">-0.176 -0.084 0.26</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.165 -0.078 0.243</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</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">0.7469 0.5479 0.3769 -0.6388 0.7485 0.178 -0.1846 -0.3737 0.909</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.505 -0.401 0.906</vector3>
                     <vector3 dictRef="g:coupling.g">-0.18 -0.143 0.323</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.168 -0.134 0.302</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">0.7729 0.351 -0.5286 0.6311 -0.3386 0.6979 -0.066 0.873 0.4832</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1501 -0.1429 0.293</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.788 -5.512 11.301</vector3>
                     <vector3 dictRef="g:coupling.g">-2.065 -1.967 4.032</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.931 -1.839 3.769</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</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">-0.1742 -0.6009 0.7801 0.9773 -0.0087 0.2115 -0.1203 0.7993 0.5888</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0411 -0.0386 0.0797</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.584 -1.488 3.072</vector3>
                     <vector3 dictRef="g:coupling.g">-0.565 -0.531 1.096</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.528 -0.496 1.025</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</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">0.9159 0.4001 -0.033 0.209 -0.4051 0.89 -0.3428 0.822 0.4547</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1076 -0.1051 0.2127</vector3>
                     <vector3 dictRef="g:coupling.mhz">-18.427 -17.992 36.419</vector3>
                     <vector3 dictRef="g:coupling.g">-6.575 -6.42 12.995</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.146 -6.002 12.148</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.5916 -0.1674 0.7887 -0.1905 0.9215 0.3384 0.7834 0.3504 -0.5132</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0188 2.0E-4 0.0186</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.05 0.11 9.939</vector3>
                     <vector3 dictRef="g:coupling.g">-3.586 0.039 3.547</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.352 0.037 3.315</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">-0.4795 -0.5364 0.6945 -0.5498 0.8005 0.2387 0.684 0.2674 0.6787</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0195 1.0E-4 0.0194</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.42 0.065 10.355</vector3>
                     <vector3 dictRef="g:coupling.g">-3.718 0.023 3.695</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.476 0.022 3.454</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">-0.2704 0.8089 -0.5221 -0.1226 0.509 0.852 0.9549 0.2944 -0.0384</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0061 -3.0E-4 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.821 -0.036 0.857</vector3>
                     <vector3 dictRef="g:coupling.g">-0.293 -0.013 0.306</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.274 -0.012 0.286</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.597 0.4292 0.6778 0.1305 0.8856 -0.4458 0.7916 0.1776 0.5847</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.003 0.0082</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.697 -0.407 1.104</vector3>
                     <vector3 dictRef="g:coupling.g">-0.249 -0.145 0.394</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.233 -0.136 0.368</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3475 0.9119 0.2184 0.9162 -0.3798 0.128 -0.1997 -0.1556 0.9674</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 8.0E-4 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.751 0.113 0.638</vector3>
                     <vector3 dictRef="g:coupling.g">-0.268 0.04 0.228</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.251 0.038 0.213</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</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">0.3041 -0.6431 0.7028 -0.1879 0.6827 0.7061 0.9339 0.3468 -0.0868</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 1.0E-4 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.417 0.015 0.402</vector3>
                     <vector3 dictRef="g:coupling.g">-0.149 0.005 0.143</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.139 0.005 0.134</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">0.2718 -0.5926 0.7583 0.1186 0.8025 0.5847 0.955 0.069 -0.2884</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 0.0 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.437 0.001 0.437</vector3>
                     <vector3 dictRef="g:coupling.g">-0.156 0.0 0.156</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.146 0.0 0.146</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</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">-0.0059 0.7033 0.7109 0.821 0.4093 -0.3981 -0.5709 0.5813 -0.5798</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -8.0E-4 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.363 -0.11 0.473</vector3>
                     <vector3 dictRef="g:coupling.g">-0.13 -0.039 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.121 -0.037 0.158</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</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">0.0431 -0.4331 0.9003 -0.3249 0.8461 0.4225 0.9448 0.3107 0.1042</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.336 -0.23 0.565</vector3>
                     <vector3 dictRef="g:coupling.g">-0.12 -0.082 0.202</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.112 -0.077 0.189</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2874 -0.1987 0.937 0.1823 0.9717 0.1502 0.9403 -0.1276 -0.3154</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.356 -0.314 0.67</vector3>
                     <vector3 dictRef="g:coupling.g">-0.127 -0.112 0.239</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.119 -0.105 0.223</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">0.0171 0.7207 0.693 0.2276 -0.6778 0.6992 0.9736 0.1458 -0.1757</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.354 -0.209 0.563</vector3>
                     <vector3 dictRef="g:coupling.g">-0.126 -0.075 0.201</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.118 -0.07 0.188</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">-0.5621 -0.1884 0.8053 -0.5505 0.812 -0.1942 0.6173 0.5525 0.5601</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -7.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.237 -0.1 0.337</vector3>
                     <vector3 dictRef="g:coupling.g">-0.085 -0.036 0.12</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.079 -0.033 0.112</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">-0.5557 -0.3718 0.7436 0.7703 -0.5667 0.2923 0.3127 0.7352 0.6014</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -4.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.341 -0.227 1.568</vector3>
                     <vector3 dictRef="g:coupling.g">-0.479 -0.081 0.56</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.447 -0.076 0.523</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6958 0.2778 -0.6623 -0.4744 0.8701 -0.1335 0.5392 0.4071 0.7372</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -9.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.782 -0.463 1.245</vector3>
                     <vector3 dictRef="g:coupling.g">-0.279 -0.165 0.444</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.261 -0.154 0.415</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3785 -0.363 0.8514 -0.6049 0.7933 0.0693 0.7006 0.4888 0.5198</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -3.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.542 -0.171 0.713</vector3>
                     <vector3 dictRef="g:coupling.g">-0.193 -0.061 0.255</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.181 -0.057 0.238</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</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">0.5958 0.7894 -0.1475 -0.1355 0.2799 0.9504 0.7916 -0.5463 0.2737</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.0018 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.679 -0.241 0.92</vector3>
                     <vector3 dictRef="g:coupling.g">-0.242 -0.086 0.328</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.226 -0.08 0.307</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</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">0.848 0.529 0.0337 0.0571 -0.1543 0.9864 -0.527 0.8345 0.1611</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0014 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.123 -0.76 1.883</vector3>
                     <vector3 dictRef="g:coupling.g">-0.401 -0.271 0.672</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.375 -0.253 0.628</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5664 0.7608 -0.317 0.4245 0.0603 0.9034 0.7064 -0.6462 -0.2888</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0019 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.429 -1.01 3.439</vector3>
                     <vector3 dictRef="g:coupling.g">-0.867 -0.36 1.227</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.81 -0.337 1.147</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">0.6059 0.7819 -0.1469 0.4162 -0.1541 0.8961 0.678 -0.6041 -0.4188</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -9.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.755 -0.47 1.225</vector3>
                     <vector3 dictRef="g:coupling.g">-0.269 -0.168 0.437</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.252 -0.157 0.409</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</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">-0.2039 0.7896 -0.5787 0.9774 0.198 -0.0743 -0.0559 0.5808 0.8121</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0343 -0.0261 0.0604</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.597 -3.503 8.1</vector3>
                     <vector3 dictRef="g:coupling.g">-1.64 -1.25 2.89</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.533 -1.169 2.702</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</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">0.9067 -0.1049 0.4084 -0.4157 -0.385 0.824 -0.0708 0.9169 0.3927</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0908 -0.0859 0.1767</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.502 -3.312 6.814</vector3>
                     <vector3 dictRef="g:coupling.g">-1.25 -1.182 2.432</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.168 -1.105 2.273</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</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">-0.4758 0.8744 -0.0953 0.7572 0.3521 -0.5501 0.4474 0.3339 0.8296</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0037 -3.0E-4 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.49 -0.041 0.531</vector3>
                     <vector3 dictRef="g:coupling.g">-0.175 -0.015 0.189</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.163 -0.014 0.177</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</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">0.1535 -0.5676 0.8088 -0.4804 0.6724 0.5631 0.8635 0.475 0.1695</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0024 0.0054</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.585 -1.294 2.879</vector3>
                     <vector3 dictRef="g:coupling.g">-0.566 -0.462 1.027</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.529 -0.432 0.96</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</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">-0.197 0.0777 0.9773 0.7312 -0.6524 0.1993 0.6531 0.7538 0.0717</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0012 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.698 -0.63 1.328</vector3>
                     <vector3 dictRef="g:coupling.g">-0.249 -0.225 0.474</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.233 -0.21 0.443</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</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">0.3824 0.2602 0.8866 -0.695 0.7133 0.0905 0.6088 0.6508 -0.4536</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.554 -0.434 0.989</vector3>
                     <vector3 dictRef="g:coupling.g">-0.198 -0.155 0.353</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.185 -0.145 0.33</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</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">-0.0635 0.7278 0.6829 0.9734 -0.1057 0.2032 -0.22 -0.6776 0.7017</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -7.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.53 -0.359 0.889</vector3>
                     <vector3 dictRef="g:coupling.g">-0.189 -0.128 0.317</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.177 -0.12 0.297</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</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">0.9865 0.1628 0.0155 -0.1157 0.6279 0.7696 -0.1155 0.7611 -0.6383</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.155 -0.052 -0.103</vector3>
                     <vector3 dictRef="g:coupling.g">0.055 -0.018 -0.037</vector3>
                     <vector3 dictRef="g:coupling.ten">0.052 -0.017 -0.034</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4647 0.3033 0.8319 -0.0855 0.9505 -0.2988 0.8813 -0.0677 -0.4676</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -9.0E-4 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.551 -0.454 2.004</vector3>
                     <vector3 dictRef="g:coupling.g">-0.553 -0.162 0.715</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.517 -0.151 0.669</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</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">-0.0183 -0.0104 0.9998 -0.4242 0.9056 0.0017 0.9054 0.424 0.021</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -3.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.188 -0.037 0.225</vector3>
                     <vector3 dictRef="g:coupling.g">-0.067 -0.013 0.08</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.063 -0.012 0.075</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</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">0.0862 -0.6666 0.7404 -0.4562 0.6343 0.6241 0.8857 0.3915 0.2494</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -1.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.152 -0.014 0.165</vector3>
                     <vector3 dictRef="g:coupling.g">-0.054 -0.005 0.059</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.005 0.055</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">-0.4706 0.8182 -0.3303 -0.3234 0.1883 0.9273 0.8209 0.5432 0.176</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -1.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.085 -0.009 0.094</vector3>
                     <vector3 dictRef="g:coupling.g">-0.03 -0.003 0.034</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.028 -0.003 0.031</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</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">-0.0934 -0.1186 0.9885 -0.3245 0.9423 0.0824 0.9413 0.3131 0.1265</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -2.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.114 -0.026 0.141</vector3>
                     <vector3 dictRef="g:coupling.g">-0.041 -0.009 0.05</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.038 -0.009 0.047</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">-0.1078 -0.3537 0.9291 -0.2072 0.922 0.327 0.9723 0.1573 0.1727</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.95 -0.008 0.958</vector3>
                     <vector3 dictRef="g:coupling.g">-0.339 -0.003 0.342</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.317 -0.003 0.32</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">-0.0672 0.0745 0.995 -0.4566 0.8844 -0.0971 0.8871 0.4608 0.0254</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -1.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.08 -0.016 0.096</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.006 0.034</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.005 0.032</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">0.056 -0.0523 0.9971 -0.6402 0.7644 0.0761 0.7661 0.6426 -0.0093</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.248 -0.189 0.437</vector3>
                     <vector3 dictRef="g:coupling.g">-0.088 -0.067 0.156</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.083 -0.063 0.146</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</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">-0.309 0.9139 -0.2633 -0.5187 0.0701 0.8521 0.7972 0.3999 0.4524</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 1.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.069 0.008 0.061</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 0.003 0.022</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 0.003 0.021</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</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">-0.1389 -0.3859 0.912 -0.3519 0.8801 0.3188 0.9257 0.2767 0.2581</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -3.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.36 -0.157 0.517</vector3>
                     <vector3 dictRef="g:coupling.g">-0.128 -0.056 0.184</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.12 -0.052 0.172</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</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">0.0508 -0.1526 0.987 -0.4958 0.854 0.1575 0.867 0.4973 0.0323</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.135 -0.092 0.226</vector3>
                     <vector3 dictRef="g:coupling.g">-0.048 -0.033 0.081</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.031 0.076</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</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">PT645065.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-06-27T11:37:01.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="118">-19.29033 -14.54530 -14.53284 -14.49057 -10.38990 -10.38388 -10.38088 -10.37014 -10.36422 -10.34247 -10.32617 -10.31853 -10.31677 -10.31632 -10.31465 -10.30833 -10.30786 -10.30654 -10.30632 -10.30578 -10.30309 -10.30220 -10.30167 -10.30129 -10.29215 -10.28744 -10.28681 -10.28530 -6.91451 -6.82058 -4.93488 -4.92265 -4.92260 -1.96856 -1.96513 -1.96508 -1.95465 -1.95465 -1.21267 -1.17257 -1.06804 -0.99043 -0.96167 -0.94899 -0.91594 -0.90165 -0.88394 -0.87066 -0.86223 -0.84210 -0.82829 -0.80054 -0.78146 -0.77410 -0.77307 -0.77299 -0.76777 -0.74540 -0.73205 -0.70228 -0.69762 -0.68682 -0.67759 -0.67507 -0.64968 -0.62636 -0.62069 -0.60983 -0.60718 -0.60176 -0.59267 -0.58157 -0.57223 -0.56247 -0.55748 -0.55094 -0.54127 -0.53413 -0.52163 -0.52107 -0.52087 -0.51622 -0.51328 -0.51024 -0.50812 -0.49932 -0.49843 -0.49469 -0.49024 -0.48971 -0.47154 -0.46713 -0.46600 -0.45940 -0.45937 -0.44638 -0.44263 -0.43953 -0.43543 -0.43337 -0.43113 -0.42906 -0.42487 -0.41779 -0.41761 -0.41493 -0.40276 -0.39609 -0.38380 -0.37309 -0.34709 -0.33645 -0.32972 -0.32770 -0.32160 -0.30180 -0.29995 -0.20773</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="474">0.02370 0.04962 0.05359 0.05609 0.06122 0.06954 0.12120 0.12378 0.12877 0.13569 0.14677 0.15560 0.15710 0.16576 0.16892 0.17197 0.17872 0.18185 0.18971 0.19327 0.19489 0.19921 0.20256 0.20311 0.20448 0.20481 0.21128 0.21375 0.21474 0.22069 0.22400 0.23043 0.23134 0.23569 0.23789 0.24081 0.24589 0.24664 0.24847 0.25025 0.25779 0.27015 0.27356 0.27555 0.28325 0.28764 0.29113 0.30129 0.30637 0.31287 0.31863 0.32321 0.32806 0.33360 0.33583 0.34073 0.35751 0.36189 0.36593 0.37271 0.37984 0.38730 0.38887 0.39413 0.40299 0.40877 0.41453 0.41845 0.42799 0.43223 0.44524 0.45008 0.45243 0.46080 0.47272 0.47516 0.47974 0.48480 0.48845 0.49200 0.49756 0.50242 0.50385 0.50830 0.51421 0.52298 0.52684 0.52822 0.53723 0.54233 0.54560 0.54733 0.55330 0.55428 0.56059 0.56719 0.57063 0.57160 0.57486 0.58026 0.58452 0.58688 0.59083 0.59294 0.59659 0.60333 0.61877 0.62254 0.62628 0.62746 0.63359 0.63782 0.64855 0.65688 0.66504 0.66820 0.67229 0.67433 0.68303 0.68507 0.69149 0.69411 0.69754 0.70222 0.70784 0.70912 0.71169 0.71501 0.71899 0.71951 0.72324 0.72512 0.72765 0.73205 0.73587 0.73736 0.74005 0.74392 0.74510 0.74864 0.75052 0.75677 0.76159 0.76460 0.76725 0.76846 0.77628 0.77968 0.78044 0.78497 0.78675 0.79066 0.79338 0.79445 0.79630 0.79783 0.79945 0.80266 0.80702 0.81848 0.81982 0.82470 0.82596 0.82870 0.83334 0.83491 0.83737 0.83907 0.84634 0.84923 0.85247 0.85682 0.86364 0.86844 0.87121 0.87607 0.87730 0.88350 0.88885 0.90636 0.90883 0.91048 0.91942 0.92900 0.93569 0.95024 0.96339 0.97776 0.98477 0.99008 0.99520 1.00629 1.01606 1.02425 1.02906 1.03027 1.04592 1.06604 1.08153 1.08369 1.11212 1.12463 1.13874 1.15611 1.15880 1.16390 1.17158 1.17614 1.18982 1.20127 1.21217 1.22927 1.23003 1.23483 1.23729 1.24159 1.25322 1.25925 1.26580 1.27530 1.27948 1.28999 1.30463 1.30572 1.32385 1.32778 1.33040 1.34581 1.34866 1.35864 1.35895 1.36464 1.36837 1.37507 1.37948 1.38667 1.40027 1.41807 1.43323 1.44235 1.47049 1.48643 1.50667 1.52322 1.54488 1.54900 1.55538 1.55810 1.56871 1.57719 1.58051 1.59624 1.60659 1.61563 1.62222 1.62564 1.62900 1.63068 1.63172 1.63621 1.64165 1.66537 1.67130 1.67481 1.67557 1.68409 1.69799 1.70446 1.71495 1.73115 1.74317 1.75477 1.75881 1.76836 1.77542 1.77847 1.78506 1.79122 1.79538 1.79917 1.80351 1.80976 1.81409 1.82240 1.82844 1.83094 1.83781 1.84357 1.84482 1.85025 1.85141 1.85335 1.85494 1.86177 1.86437 1.87977 1.88323 1.89277 1.89314 1.89595 1.89735 1.89830 1.90310 1.90619 1.90990 1.91028 1.91899 1.91975 1.92497 1.92519 1.93022 1.93854 1.94011 1.94226 1.95027 1.96080 1.97142 1.97429 1.97741 1.98238 1.98633 1.99746 1.99848 2.00306 2.01108 2.01452 2.01835 2.02419 2.02973 2.03213 2.04473 2.05249 2.05389 2.06484 2.06857 2.07834 2.08546 2.09173 2.09343 2.11781 2.11954 2.13484 2.13739 2.16174 2.16648 2.17428 2.18351 2.19370 2.19768 2.20264 2.21650 2.21837 2.21907 2.23371 2.23634 2.24854 2.25314 2.25442 2.25751 2.25980 2.28083 2.29058 2.29183 2.31303 2.33443 2.33812 2.33997 2.34992 2.35966 2.36291 2.37135 2.37505 2.37811 2.38622 2.38859 2.39429 2.40252 2.41498 2.42286 2.43155 2.44946 2.46720 2.47168 2.47254 2.47407 2.49120 2.50776 2.51311 2.52642 2.53301 2.53674 2.54638 2.54936 2.56459 2.57843 2.59448 2.60892 2.62126 2.62862 2.63174 2.63822 2.64357 2.66492 2.66670 2.68182 2.69192 2.69820 2.70969 2.71247 2.72296 2.72530 2.72615 2.73172 2.73597 2.74905 2.77386 2.78702 2.79375 2.79798 2.80571 2.81192 2.82046 2.83068 2.83926 2.84937 2.88199 2.89140 2.91008 2.91964 2.92867 2.94306 2.95755 2.96393 2.96694 2.97065 2.97487 2.98547 2.98959 3.00167 3.01957 3.02502 3.02608 3.02949 3.03481 3.03835 3.04644 3.05075 3.06102 3.07233 3.10878 3.12066 3.15062 3.15082 3.15367 3.16177 3.17687 3.18344 3.22016 3.22082 3.23030 3.27248 3.33873 3.35111 3.38668 3.42102 3.43278 3.59952 3.61592 3.68745 3.72210 19.07778 19.22884 19.74814 56.83829</array>
                     <array dataType="xsd:double" dictRef="g:betaocc" size="117">-19.29034 -14.54291 -14.53138 -14.49003 -10.39010 -10.38387 -10.38085 -10.37014 -10.36429 -10.34262 -10.31948 -10.31842 -10.31665 -10.31633 -10.31459 -10.30833 -10.30786 -10.30650 -10.30632 -10.30577 -10.30308 -10.30222 -10.30159 -10.30131 -10.29216 -10.28776 -10.28712 -10.28561 -6.91475 -6.81766 -4.93613 -4.92248 -4.92242 -1.96921 -1.96577 -1.96571 -1.95436 -1.95435 -1.21018 -1.17230 -1.06478 -0.98891 -0.96159 -0.94798 -0.91555 -0.89197 -0.88370 -0.87037 -0.86193 -0.84209 -0.82779 -0.79982 -0.78080 -0.77294 -0.77276 -0.77169 -0.76674 -0.74443 -0.73239 -0.70211 -0.69606 -0.68618 -0.67716 -0.67433 -0.64800 -0.62513 -0.61097 -0.60757 -0.60303 -0.60066 -0.58817 -0.58000 -0.56932 -0.56078 -0.55635 -0.55054 -0.54104 -0.52392 -0.52082 -0.51899 -0.51843 -0.51533 -0.51207 -0.50990 -0.50792 -0.49894 -0.49814 -0.49453 -0.49012 -0.48910 -0.46919 -0.46473 -0.46343 -0.45922 -0.45908 -0.44401 -0.44244 -0.43932 -0.43451 -0.43270 -0.43042 -0.42749 -0.42450 -0.41455 -0.41440 -0.41285 -0.39565 -0.39084 -0.37336 -0.37205 -0.33658 -0.33379 -0.32764 -0.32495 -0.32143 -0.30167 -0.29977</array>
                     <array dataType="xsd:double" dictRef="g:betavirt" size="475">-0.00912 0.04770 0.05141 0.05612 0.06150 0.06887 0.07291 0.12342 0.12561 0.13507 0.14243 0.14843 0.15605 0.15708 0.16825 0.17079 0.17370 0.17890 0.18220 0.19013 0.19368 0.19519 0.19977 0.20300 0.20448 0.20634 0.20699 0.21213 0.21457 0.21587 0.22162 0.22723 0.23096 0.23178 0.23620 0.23830 0.24127 0.24658 0.24767 0.24933 0.25518 0.25877 0.27073 0.27470 0.27883 0.28750 0.28984 0.29313 0.30208 0.30723 0.31426 0.31930 0.32701 0.33300 0.33411 0.33733 0.34128 0.35831 0.36252 0.36639 0.37303 0.38013 0.38749 0.38950 0.39474 0.40313 0.40914 0.41491 0.41890 0.42815 0.43260 0.44562 0.45009 0.45293 0.46204 0.47340 0.47581 0.47998 0.48600 0.48878 0.49233 0.49854 0.50448 0.50520 0.50876 0.51499 0.52393 0.52778 0.52979 0.53876 0.54339 0.54628 0.54801 0.55374 0.55793 0.56145 0.56788 0.57144 0.57285 0.57586 0.58103 0.58488 0.58747 0.59182 0.59597 0.59862 0.60439 0.61999 0.62336 0.62676 0.62976 0.63429 0.63871 0.64961 0.65738 0.66572 0.66896 0.67294 0.67504 0.68350 0.68549 0.69247 0.69432 0.69847 0.70264 0.70882 0.71222 0.71535 0.71612 0.71950 0.71998 0.72424 0.72584 0.72885 0.73447 0.73642 0.73815 0.74218 0.74470 0.74676 0.75006 0.75146 0.75775 0.76197 0.76505 0.76844 0.76991 0.77730 0.78068 0.78233 0.78607 0.78818 0.79120 0.79412 0.79600 0.79702 0.79869 0.80106 0.80370 0.80844 0.81892 0.82139 0.82513 0.82663 0.82901 0.83387 0.83528 0.83791 0.83964 0.84674 0.85058 0.85264 0.85712 0.86413 0.86860 0.87311 0.87704 0.87791 0.88394 0.88919 0.90665 0.90968 0.91111 0.91994 0.92980 0.93920 0.95099 0.96447 0.97912 0.98602 0.99093 0.99611 1.00722 1.01659 1.02631 1.03136 1.03211 1.04642 1.06706 1.08295 1.08672 1.11582 1.13086 1.13974 1.15878 1.15982 1.16506 1.17312 1.17842 1.19583 1.20190 1.21482 1.23318 1.23449 1.23712 1.23809 1.24443 1.25362 1.26129 1.26675 1.27634 1.28005 1.29106 1.30570 1.30811 1.32479 1.32790 1.33071 1.34701 1.35173 1.35861 1.35963 1.36760 1.36889 1.37567 1.38004 1.38686 1.40063 1.41851 1.43405 1.44468 1.47161 1.49148 1.50781 1.52784 1.54931 1.55024 1.56053 1.56383 1.57086 1.58018 1.58104 1.59749 1.60836 1.61619 1.62250 1.62616 1.63004 1.63174 1.63293 1.63674 1.64220 1.66584 1.67203 1.68016 1.68114 1.68467 1.69942 1.70736 1.71557 1.73190 1.74425 1.75530 1.75900 1.77239 1.77694 1.78504 1.79025 1.79263 1.79573 1.79928 1.80390 1.81066 1.81512 1.82316 1.82881 1.83130 1.83802 1.84374 1.84544 1.85164 1.85257 1.85809 1.85874 1.86284 1.86609 1.88028 1.88354 1.89307 1.89387 1.89715 1.89761 1.89961 1.90349 1.90656 1.91057 1.91161 1.92020 1.92300 1.92594 1.92749 1.93118 1.94039 1.94153 1.94281 1.95253 1.96335 1.97296 1.97663 1.97892 1.98270 1.98676 1.99850 1.99951 2.00391 2.01152 2.01681 2.02058 2.02470 2.03004 2.03223 2.04543 2.05298 2.05570 2.06581 2.06930 2.07849 2.08571 2.09219 2.09432 2.11823 2.11964 2.13494 2.13763 2.16253 2.16760 2.17487 2.18407 2.19451 2.19815 2.20298 2.21674 2.21917 2.22735 2.23405 2.23666 2.24952 2.25441 2.25853 2.25953 2.26240 2.28182 2.29679 2.29808 2.31452 2.33464 2.33835 2.34083 2.35049 2.36021 2.36316 2.37186 2.37543 2.37824 2.38672 2.38898 2.39449 2.40274 2.41551 2.42318 2.43161 2.45150 2.46800 2.47298 2.47374 2.47462 2.49149 2.50833 2.51342 2.52696 2.53311 2.53715 2.54686 2.55015 2.56658 2.57887 2.59702 2.60991 2.62170 2.63448 2.63752 2.64046 2.64405 2.66649 2.67085 2.68234 2.69231 2.69903 2.71082 2.71330 2.72400 2.72667 2.72761 2.73199 2.73670 2.75057 2.77448 2.78842 2.79605 2.79995 2.80952 2.81204 2.82082 2.83081 2.83961 2.85021 2.88328 2.89342 2.91351 2.92066 2.92928 2.94342 2.95793 2.96712 2.96964 2.97163 2.97537 2.98575 2.98959 3.00206 3.02010 3.02750 3.02864 3.02990 3.03564 3.03861 3.04745 3.05137 3.06163 3.07260 3.10929 3.12110 3.15235 3.15256 3.15426 3.16232 3.17800 3.18366 3.22020 3.22126 3.23146 3.27356 3.33878 3.35167 3.38708 3.42203 3.43400 3.60067 3.61605 3.68784 3.72211 19.07812 19.22924 19.74484 56.83834</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.13429618e-01 -1.11566850e+00 8.19339007e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7967 -2.8357 2.0826</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6074</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-186.3785 -184.3084 -208.2246</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.7291 -2.5853 2.3438</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.5920 8.6621 -15.2541 1.7291 -2.5853 2.3438</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-22.4726 67.4328 21.5793 -29.2932 45.4150 -37.9207 23.3891 24.9511 18.9207 24.6366</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11359.4738 -6171.1373 -2293.8539 203.4057 -187.4691 6.2578 -88.4618 -5.0162 -98.3695 -2998.3630 -2473.3884 -1422.0629 57.9761 -32.4574 -98.0429</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="475">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="476">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="475">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="118">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="117">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="118">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="117">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">2-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1494.676907</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2">0.795991</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2-1">0.</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2A">0.75046</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.884E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.685E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.8526349,-5.6595029,0.806868,5.4773712,2.6571632,-6.3453729</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C24H32B1I1N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7305309 -1.1070627 -0.5049826</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="2">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="2.47744563"
                        y3="-0.23853375"
                        z3="-0.77224942">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004374 -0.000000912 0.000008307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000009469 0.000003093 -0.000007943</array>
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               <bondArray>
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                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a51" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a50" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a45 a52" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a54 a58" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
               </bondArray>
               <formula concise="C24H32BIN3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">483.99176999999963</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H23BN3O.C4H9I/c1-14-7-6-8-15(2)19(14)24-20(21)23-17(12-25-13-18(23)22-24)11-16-9-4-3-5-10-16;1-4(2,3)5/h3-10,17H,11-13,21H2,1-2H3;1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,39,59,55,57,31,29,30,53,54,45,17,18,27,28,52,16,15,26,43,23,22,44,21,50;3,7,11,2,1/E:(1,2)(4,5)(7,8)(9,10)(14,15);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.3,19.3,20.3,22.2;/rA:62nICCHHHCHHHCHHHC3CCCHHNN2BHHC3C3C3C3C3C3HHHCHHHCHHHC3NCHHHHOHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;s16;s15;s17;s18;;s15s21;;s23;s23;s21;s26;s26;s27;s28;s29s30;s29;s30;s31;s27;s35;s35;s35;s28;s39;s39;s39;s21s23;s15s16s43;s16;s45;s45;s17;s18;s17s18;s16;s45;s52;s52;s53;s53;s54;s54;s55s57;s55;s57;s59;/rC:-.2103,1.9149,-.4242;-1.3496,3.8484,.5324;-.9513,3.8597,1.9919;-1.438,4.7144,2.5002;-1.2661,2.9412,2.5092;.1357,3.9724,2.1181;-2.8227,3.5787,.314;-3.4167,4.4151,.73;-3.0677,3.4955,-.7554;-3.1493,2.6558,.8166;-.8355,5.0422,-.2415;.2522,5.1635,-.1309;-1.0664,4.9648,-1.3141;-1.3164,5.9635,.1402;.9044,-2.097,1.6399;-1.2739,-1.6583,.5111;-1.8107,-2.409,1.7381;.2079,-2.6742,2.8315;-2.8493,-2.1001,1.911;.7562,-2.3975,3.7403;2.2686,-1.2551,.2917;2.169,-1.8563,1.5074;.8361,-.2793,-1.6263;1.8347,.1679,-2.1358;-.1288,-.508,-2.309;3.5475,-.8309,-.1874;4.135,.2976,.3996;4.1573,-1.5655,-1.2123;5.3873,.6918,-.0782;5.4068,-1.1322,-1.6618;6.016,-.0138,-1.1;5.8698,1.5701,.3568;5.9065,-1.6834,-2.4618;6.9931,.3118,-1.4632;3.4377,1.0495,1.4992;2.4234,1.3488,1.1915;3.3381,.4235,2.3988;3.996,1.9562,1.7668;3.4781,-2.7633,-1.8165;3.0928,-3.44,-1.0391;2.6218,-2.4516,-2.4365;4.1716,-3.3284,-2.4531;1.0709,-1.0872,-.3238;.1919,-1.6933,.5419;-1.8708,-2.2471,-.7718;-1.3337,-1.8346,-1.6338;-1.7159,-3.338,-.7824;-1.8131,-3.4989,1.5281;.1856,-3.7806,2.7639;-1.0865,-2.1494,2.9084;-1.5476,-.5931,.5812;-3.3391,-1.9125,-.8851;-3.7298,-.5884,-1.1283;-4.329,-2.8857,-.7218;-5.0784,-.2492,-1.2008;-2.9657,.184,-1.2622;-5.6808,-2.5482,-.7975;-4.0392,-3.9237,-.5358;-6.0588,-1.2285,-1.0348;-5.3652,.7872,-1.3922;-6.4413,-3.3218,-.6702;-7.1164,-.9624,-1.0935;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="62">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="62">127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 1 14 14 11 1 1 12 12 12 12 12 12 1 1 1 12 1 1 1 12 1 1 1 12 14 12 1 1 1 1 16 1 12 12 12 12 1 12 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="62">126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="62">5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 1 2 2 3 1 1 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 2 0 1 1 1 1 0 1 0 0 0 0 1 0 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="62">5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "e7_tBuI_TS.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">1 2 2 2 3 3 3 7 7 7 9 11 11 11 15 15 15 16 16 16 16 17 17 17 18 18 18 21 21 21 23 23 23 26 26 27 27 28 28 29 29 30 30 31 35 35 35 39 39 39 43 45 45 45 52 52 53 53 54 54 55 55 57 57 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">46 3 7 11 4 5 6 8 9 10 56 12 13 14 18 22 44 17 44 45 51 19 48 50 20 49 50 22 26 43 24 25 43 27 28 29 35 30 39 31 32 31 33 34 36 37 38 40 41 42 44 46 47 52 53 54 55 56 57 58 59 60 59 61 62</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">4.0968 1.5129 1.5134 1.5128 1.1071 1.1002 1.1002 1.107 1.1003 1.1005 3.3517 1.1 1.1 1.1071 1.4961 1.2941 1.3698 1.5353 1.4665 1.5326 1.102 1.0973 1.1099 1.4006 1.0969 1.1087 1.3988 1.3599 1.4301 1.3571 1.207 1.2039 1.5505 1.4012 1.4007 1.3971 1.5036 1.3968 1.5037 1.3919 1.0924 1.3919 1.0925 1.0921 1.1014 1.1005 1.0979 1.1003 1.1021 1.098 1.3746 1.0963 1.1019 1.5102 1.4019 1.3977 1.3924 1.0947 1.3954 1.0937 1.3956 1.0923 1.3932 1.0923 1.0921</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="113">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">3 3 7 2 2 2 4 4 5 2 2 2 8 8 9 7 2 2 2 12 12 13 18 18 22 17 17 17 44 44 45 16 16 16 19 19 48 15 15 15 20 20 49 22 22 26 15 24 24 25 21 21 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 27 27 27 36 36 37 28 28 28 40 40 41 21 21 23 15 15 16 16 16 16 46 46 47 1 17 45 45 53 52 52 55 52 52 57 53 53 59 9 54 54 59 55 55 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 22 23 23 23 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 44 44 44 45 45 45 45 45 45 46 50 52 52 52 53 53 53 54 54 54 55 55 55 56 57 57 57 59 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">7 11 11 4 5 6 5 6 6 8 9 10 9 10 10 56 12 13 14 13 14 14 22 44 44 44 45 51 45 51 51 19 48 50 48 50 50 20 49 50 49 50 50 26 43 43 21 25 43 43 27 28 28 29 35 35 30 39 39 31 32 32 31 33 33 30 34 34 36 37 38 37 38 38 40 41 42 41 42 42 23 44 44 16 43 43 46 47 52 47 52 52 45 18 53 54 54 55 56 56 57 58 58 59 60 60 53 59 61 61 57 62 62</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="113">113.3762 113.4592 113.43 109.4539 111.8402 111.8117 107.633 107.6155 108.3107 109.4796 111.7433 111.8665 107.6276 107.624 108.3253 102.4088 111.8166 111.8348 109.4331 108.2654 107.6456 107.6723 127.4636 120.6612 111.8064 108.7246 110.1763 109.5683 113.4345 105.6663 109.137 108.6224 109.2536 113.3528 107.7071 107.7903 109.9458 109.2636 110.2281 109.2626 108.1988 108.805 111.0456 119.7448 113.3056 126.9098 104.1978 119.6087 114.9829 119.9205 118.2612 118.6137 123.1236 117.3736 120.9777 121.6487 117.5278 121.0065 121.4596 120.8573 119.1209 120.0207 120.722 119.2261 120.0517 120.3946 119.8074 119.798 111.0165 110.814 110.8169 107.4388 108.1816 108.4503 111.3536 110.5902 110.954 107.4196 108.3183 108.0665 125.3925 102.9487 131.45 122.9438 107.5875 127.9772 108.8366 109.4912 110.8775 107.2252 109.5101 110.8088 104.2732 111.2853 119.5566 121.7074 118.7182 120.6011 119.5409 119.858 120.7584 119.5403 119.701 120.2162 119.6419 120.1414 131.0943 120.0767 119.7956 120.1277 119.6288 120.1964 120.1746</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="153">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="153">7 7 7 11 11 11 3 3 3 11 11 11 3 3 3 7 7 7 2 8 10 7 22 22 22 44 44 44 18 44 18 18 22 22 44 44 44 45 45 45 51 51 51 17 17 45 45 51 51 17 17 17 44 44 44 51 51 51 16 19 48 15 20 49 26 43 22 22 43 43 22 22 26 26 24 24 25 25 21 21 28 28 21 21 27 27 26 26 35 35 26 26 26 29 29 29 26 26 39 39 26 26 26 30 30 30 27 27 32 32 28 28 33 33 21 21 23 23 16 47 52 16 16 46 46 47 47 45 45 54 54 45 45 53 53 52 52 56 56 52 55 52 52 58 58 53 53 60 60 54 54 61 61</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="153">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 9 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 18 18 18 21 21 21 21 21 21 21 21 21 21 23 23 23 23 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 43 43 43 43 45 45 45 45 45 45 45 45 45 52 52 52 52 52 52 52 52 53 53 53 53 53 53 54 54 54 54 55 55 55 55 57 57 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="153">3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 56 18 18 18 18 18 18 22 22 44 44 44 44 17 17 17 17 17 17 17 17 17 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 50 50 50 50 50 50 22 22 26 26 26 26 43 43 43 43 43 43 43 43 27 27 27 27 28 28 28 28 29 29 29 29 35 35 35 35 35 35 30 30 30 30 39 39 39 39 39 39 31 31 31 31 31 31 31 31 44 44 44 44 46 46 46 52 52 52 52 52 52 53 53 53 53 54 54 54 54 55 55 55 55 56 56 57 57 57 57 59 59 59 59 59 59 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="153">4 5 6 4 5 6 8 9 10 8 9 10 12 13 14 12 13 14 56 56 56 53 20 49 50 20 49 50 21 21 16 43 16 43 19 48 50 19 48 50 19 48 50 15 43 15 43 15 43 46 47 52 46 47 52 46 47 52 18 18 18 17 17 17 15 15 27 28 27 28 23 44 23 44 21 44 21 44 29 35 29 35 30 39 30 39 31 32 31 32 36 37 38 36 37 38 31 33 31 33 40 41 42 40 41 42 30 34 30 34 29 34 29 34 15 16 15 16 1 1 1 53 54 53 54 53 54 55 56 55 56 57 58 57 58 59 60 59 60 9 9 59 61 59 61 57 62 57 62 55 62 55 62</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="153">-65.7003 53.4868 175.1523 65.5839 -175.229 -53.5635 65.4759 -175.3877 -53.7335 -65.8227 53.3137 174.9679 53.5435 175.1501 -65.6309 -175.1988 -53.5923 65.6268 95.6072 -144.1658 -28.0683 85.9951 29.6477 -89.1267 148.5848 -147.0766 94.149 -28.1395 -175.8688 1.0966 6.8603 173.9226 -170.3397 -3.2774 160.6818 -82.0814 40.9016 -74.4331 42.8038 165.7868 45.652 162.8889 -74.1281 -12.0183 -176.3089 -134.9644 60.745 105.5209 -58.7697 -169.1125 -52.1986 70.3712 -46.9698 69.9441 -167.4862 70.5423 -172.5439 -49.9741 -67.4549 172.2912 55.1456 57.4627 176.6842 -64.3339 179.4188 1.5578 -73.0694 106.5046 104.4735 -75.9525 171.8137 -3.4374 -5.8636 178.8854 3.6038 177.4241 157.3763 -28.8034 179.6965 -0.35 0.1431 -179.9034 -179.9148 0.969 -0.3628 -179.479 0.171 179.7813 -179.7822 -0.1718 -54.1341 65.1741 -174.3779 125.8174 -114.8744 5.5736 0.2739 -179.8599 179.3859 -0.7479 -47.9708 71.3858 -168.7063 132.9479 -107.6954 12.2125 -0.2545 179.7582 -179.8614 0.1514 0.0232 -179.9896 -179.8419 0.1453 3.8671 170.0772 -170.9667 -4.7567 -31.1261 -149.4765 90.2294 69.4812 -108.9607 -50.6347 130.9234 -168.7173 12.8408 -178.2544 1.7562 0.2342 -179.7552 178.3825 -1.8098 -0.0721 179.7356 -0.1662 -179.9266 179.8232 0.0628 -154.4279 25.5826 -0.1589 179.8339 -179.9662 0.0266 -0.0674 -179.8914 179.6919 -0.1321 0.2285 -179.9474 -179.7643 0.0598</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="153">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="180">-1.49074 0.00011 0.00051 0.00149 0.00172 0.00183 0.00228 0.00260 0.00389 0.00476 0.00505 0.00530 0.00612 0.01042 0.01142 0.01214 0.01305 0.01427 0.01557 0.01664 0.01784 0.01837 0.01866 0.01879 0.01966 0.02146 0.02254 0.02326 0.02372 0.02474 0.02498 0.02580 0.02613 0.02653 0.02894 0.02939 0.02982 0.03055 0.03088 0.03153 0.03842 0.04013 0.04280 0.04372 0.04449 0.04694 0.04924 0.05259 0.05350 0.05437 0.05538 0.05550 0.05575 0.05646 0.05725 0.05762 0.05813 0.05835 0.05855 0.05943 0.06183 0.06597 0.07028 0.08037 0.08806 0.09685 0.10011 0.10242 0.10704 0.10932 0.11050 0.11294 0.11310 0.11393 0.11594 0.11913 0.12002 0.12054 0.12181 0.12198 0.12295 0.12344 0.12405 0.12433 0.12545 0.13255 0.13610 0.14184 0.14524 0.14563 0.14665 0.14797 0.15044 0.15323 0.16033 0.17400 0.17746 0.17940 0.18830 0.19055 0.19265 0.19572 0.19619 0.19642 0.19788 0.19950 0.20669 0.21095 0.22728 0.22949 0.24090 0.24383 0.24656 0.24992 0.25853 0.26267 0.27103 0.28341 0.29469 0.30019 0.30358 0.30607 0.31188 0.31376 0.31916 0.32343 0.32611 0.32703 0.32812 0.32941 0.32956 0.33327 0.33673 0.33874 0.34124 0.34169 0.34229 0.34273 0.34376 0.34443 0.34487 0.34581 0.34651 0.34672 0.34683 0.34752 0.34912 0.34989 0.35067 0.35213 0.35851 0.36059 0.36312 0.36342 0.36385 0.36395 0.36534 0.36568 0.36922 0.37529 0.38680 0.39025 0.42065 0.43025 0.43382 0.45650 0.46073 0.47377 0.48908 0.49328 0.49503 0.49816 0.51508 0.52824 0.53271 0.56646 0.64390 0.73772 1.94144 2.85676</array>
                     <module cmlx:templateRef="negativeeigenvaluelist">
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">A93      D119      A107      D121       R1</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                   -0.33828  -0.27660   0.27180  -0.23848   0.19459</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D120       A99       A87       A16       R33</scalar>
                     </module>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 85.99 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00057665 0.00000028</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000010 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="331">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153</array>
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                     <scalar dataType="xsd:string" dictRef="cc:basis">def2SVP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">623</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">592</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">592</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1016</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">623</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">118</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">117</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3303.8550902931</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">62</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">62</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">62</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>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0586442571</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H32BIN3O(2)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1559962 0.0966707 0.0726259</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 612 610 610 612 612 MxSgAt= 62 MxSgA2= 62.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.67690698200</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1494.67690698</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7960</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.297059204537e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.001009061578e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.914558058226e+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=  1572072142 LenY=  1571683390</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7960</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    62.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     63 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  UHF open shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">18862 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integrals replicated using symmetry.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    1572864000 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      72.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf=         1 NMat=      72 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        2001</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NMat0=   72 NMatS0=     72 NMatT0=    0 NMatD0=   72 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FMM levels:  10  Number of levels for PrismC:   9</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   189 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">189 vectors produced by pass  0 Test12= 1.12D-13 1.00D-09 XBig12= 4.66D+02 1.10D+01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">186 vectors produced by pass  1 Test12= 1.12D-13 1.00D-09 XBig12= 5.60D+01 8.48D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">186 vectors produced by pass  2 Test12= 1.12D-13 1.00D-09 XBig12= 1.84D+00 1.53D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">186 vectors produced by pass  3 Test12= 1.12D-13 1.00D-09 XBig12= 3.03D-02 2.73D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">186 vectors produced by pass  4 Test12= 1.12D-13 1.00D-09 XBig12= 3.55D-04 1.93D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">186 vectors produced by pass  5 Test12= 1.12D-13 1.00D-09 XBig12= 3.40D-06 1.10D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">184 vectors produced by pass  6 Test12= 1.12D-13 1.00D-09 XBig12= 2.94D-08 1.03D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">94 vectors produced by pass  7 Test12= 1.12D-13 1.00D-09 XBig12= 2.46D-10 7.84D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">13 vectors produced by pass  8 Test12= 1.12D-13 1.00D-09 XBig12= 2.14D-12 7.01D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 1.12D-13 1.00D-09 XBig12= 2.22D-14 6.42D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1413 with   189 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations      1 to       3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      369.25 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">423.114 -51.833 430.956 -20.589 22.500 253.682</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">408.957 -32.220 436.007 -21.862 22.385 314.671</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="62">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="62">I C C H H H C H H H C H H H C C C C H H N N B H H C C C C C C H H H C H H H C H H H C N C H H H H O H C C C C H C H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="62">127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 1 1 14 14 11 1 1 13 13 13 13 13 13 1 1 1 13 1 1 1 13 1 1 1 13 14 13 1 1 1 1 17 1 13 13 13 13 1 13 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="62">0.00033 0.20118 -0.01527 0.00855 0.00141 0.00145 -0.01581 0.00815 0.00136 0.00137 -0.01448 0.00152 0.00151 0.00899 -0.00546 -0.00299 0.00013 0.00006 -0.00005 -0.00014 0.04366 0.00695 0.05653 -0.00514 -0.00686 -0.00608 0.00507 0.00403 -0.00000 0.00020 0.00068 0.00009 0.00006 -0.00006 -0.00054 0.00007 0.00008 -0.00002 0.00304 -0.00005 -0.00006 0.00002 -0.01955 0.02501 0.00152 -0.00005 -0.00002 -0.00002 -0.00015 -0.00031 0.00117 -0.00036 0.00021 0.00007 -0.00004 -0.00000 -0.00008 -0.00000 0.00009 0.00000 0.00000 -0.00001</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="62">0.30153 226.16932 -17.16334 38.21962 6.31853 6.48144 -17.77527 36.41728 6.06799 6.14444 -16.28062 6.77278 6.73518 40.16831 -6.13743 -3.36695 0.14409 0.06404 -0.24280 -0.61474 14.10550 2.24430 81.08088 -22.95309 -30.67947 -6.83972 5.70258 4.53007 -0.00196 0.22699 0.75954 0.38448 0.28074 -0.25882 -0.61093 0.29130 0.33920 -0.09096 3.41506 -0.22903 -0.25012 0.08778 -21.97780 8.07942 1.70734 -0.23461 -0.08626 -0.10525 -0.66162 0.18561 5.20911 -0.40151 0.23704 0.07674 -0.04401 -0.01689 -0.08463 -0.01979 0.09977 0.01957 0.01399 -0.03056</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="62">0.10759 80.70284 -6.12431 13.63771 2.25461 2.31274 -6.34266 12.99459 2.16521 2.19249 -5.80933 2.41670 2.40328 14.33305 -2.18999 -1.20141 0.05142 0.02285 -0.08664 -0.21936 5.03319 0.80082 28.93168 -8.19023 -10.94720 -2.44058 2.03482 1.61644 -0.00070 0.08100 0.27102 0.13719 0.10018 -0.09236 -0.21800 0.10394 0.12103 -0.03246 1.21858 -0.08172 -0.08925 0.03132 -7.84223 2.88294 0.60922 -0.08372 -0.03078 -0.03756 -0.23608 0.06623 1.85874 -0.14327 0.08458 0.02738 -0.01570 -0.00603 -0.03020 -0.00706 0.03560 0.00698 0.00499 -0.01091</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="62">0.10058 75.44197 -5.72507 12.74869 2.10763 2.16198 -5.92919 12.14750 2.02406 2.04956 -5.43063 2.25916 2.24661 13.39871 -2.04723 -1.12309 0.04806 0.02136 -0.08099 -0.20506 4.70509 0.74862 27.04567 -7.65633 -10.23357 -2.28148 1.90218 1.51107 -0.00065 0.07572 0.25336 0.12825 0.09365 -0.08633 -0.20379 0.09717 0.11314 -0.03034 1.13914 -0.07640 -0.08343 0.02928 -7.33101 2.69501 0.56951 -0.07826 -0.02877 -0.03511 -0.22069 0.06191 1.73757 -0.13393 0.07907 0.02560 -0.01468 -0.00563 -0.02823 -0.00660 0.03328 0.00653 0.00467 -0.01019</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="62">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="62">0.018702 -0.091727 -0.006232 -0.003849 -0.004525 0.000267 0.013230 0.006576 0.004592 0.005467 -0.005820 0.001430 -0.004326 -0.003604 0.006680 0.002419 0.000559 -0.000306 0.000436 -0.000777 -0.145299 -0.036954 -0.069875 0.004850 0.004627 0.005372 0.003253 0.000221 0.002328 0.002726 0.000595 0.000899 0.001036 0.000979 0.000173 -0.000741 -0.000227 0.000393 0.002467 -0.000538 0.001415 0.000383 -0.026177 -0.088611 -0.000210 0.003394 0.000380 0.000142 -0.000562 -0.002052 0.002284 0.001324 0.000937 0.000326 0.000900 0.001677 0.000538 0.000334 0.000258 0.000780 0.000276 0.000418</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="62">-0.039044 0.235839 -0.006699 -0.001823 -0.002432 -0.003269 -0.006777 -0.002402 -0.003187 -0.000949 0.009134 0.001963 0.000506 0.006445 -0.011963 -0.000969 -0.000214 -0.000705 -0.000131 -0.000468 0.188437 0.036058 0.109257 0.001936 -0.004154 -0.003520 -0.003076 -0.004418 -0.000872 -0.001126 -0.000284 -0.000324 -0.000561 -0.000502 0.000213 0.001105 -0.000383 -0.000017 -0.001247 0.001834 0.000050 -0.000048 -0.002019 0.134824 -0.002388 -0.000836 0.000904 0.000300 0.000232 0.001050 -0.001018 0.000072 -0.000355 -0.000218 -0.000083 -0.000191 0.000056 0.000130 -0.000358 -0.000254 -0.000026 -0.000151</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="62">0.020341 -0.144111 0.012930 0.005671 0.006957 0.003003 -0.006453 -0.004175 -0.001405 -0.004518 -0.003314 -0.003394 0.003820 -0.002841 0.005283 -0.001451 -0.000345 0.001011 -0.000305 0.001244 -0.043138 0.000896 -0.039382 -0.006786 -0.000473 -0.001852 -0.000177 0.004197 -0.001456 -0.001601 -0.000312 -0.000575 -0.000475 -0.000477 -0.000386 -0.000363 0.000610 -0.000377 -0.001220 -0.001296 -0.001464 -0.000335 0.028196 -0.046212 0.002598 -0.002558 -0.001284 -0.000442 0.000330 0.001002 -0.001266 -0.001397 -0.000583 -0.000108 -0.000817 -0.001486 -0.000594 -0.000463 0.000101 -0.000526 -0.000250 -0.000267</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="62">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="62">0.038913 -0.297585 0.000881 -0.001101 -0.001238 0.000025 0.001075 -0.001936 0.000527 0.004698 0.004621 0.005646 0.000150 0.000330 0.003723 0.001666 0.001026 0.000406 0.000541 0.000089 -0.027076 -0.011633 -0.090476 0.006943 -0.001528 0.003150 0.002138 -0.001919 0.001563 0.000739 -0.001436 0.000441 -0.000217 0.000202 0.001002 0.000342 0.000587 0.000472 -0.005275 -0.002483 -0.004952 -0.001554 -0.001495 -0.016583 0.002029 0.003256 0.001808 0.001034 0.000364 -0.000520 -0.000565 0.000751 0.000522 0.000561 0.000359 0.000210 0.000345 0.000578 0.000290 0.000303 0.000258 0.000190</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="62">0.018113 -0.147396 0.003426 0.000438 0.000014 0.006442 0.001547 -0.000424 0.005862 -0.001972 -0.001592 -0.003287 -0.001804 -0.001301 0.001203 -0.001716 -0.001528 -0.000477 -0.000913 -0.000466 -0.010985 -0.008041 -0.049455 -0.016291 0.015498 -0.001070 0.006089 -0.001245 -0.000922 -0.001567 0.001448 0.000139 -0.000568 -0.000251 0.001588 0.001496 0.001549 0.000828 0.002161 -0.000440 -0.001223 -0.000854 -0.004887 -0.009126 0.001431 0.001077 0.000197 -0.000813 -0.000348 0.000009 -0.002693 0.000058 0.000230 0.000024 0.000209 0.000481 0.000051 -0.000015 0.000097 0.000350 0.000013 0.000076</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="62">-0.035146 0.249622 0.002363 0.003352 -0.003612 0.001514 -0.000285 0.001055 0.001388 0.000171 -0.007973 -0.002047 -0.005934 -0.002260 -0.008664 -0.001090 -0.000898 -0.001320 -0.000425 -0.000872 0.185224 0.056813 0.118820 -0.000800 0.010821 0.002397 0.000540 -0.001872 0.001370 0.001401 -0.002407 0.000125 0.000089 -0.000173 0.001162 0.002065 0.001071 0.000636 -0.000914 0.000654 0.002197 0.000865 0.044512 0.094753 0.001460 0.000881 0.000188 -0.000839 -0.001272 -0.000353 -0.000373 0.000029 0.000637 0.000226 0.000126 0.000630 -0.000026 -0.000001 0.000211 0.000224 0.000022 0.000060</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">-0.4164 0.8246 0.383 -0.0205 -0.4297 0.9027 0.909 0.368 0.1959</matrix>
                     <vector3 dictRef="g:coupling.au">-0.075 0.0367 0.0384</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.064 3.94 4.123</vector3>
                     <vector3 dictRef="g:coupling.g">-2.877 1.406 1.471</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.69 1.314 1.375</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">I</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">127</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2283 -0.5373 0.8119 0.8537 0.2904 0.4322 -0.468 0.7919 0.3924</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2678 -0.2676 0.5354</vector3>
                     <vector3 dictRef="g:coupling.mhz">-35.942 -35.904 71.846</vector3>
                     <vector3 dictRef="g:coupling.g">-12.825 -12.811 25.637</vector3>
                     <vector3 dictRef="g:coupling.ten">-11.989 -11.976 23.965</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">-0.645 0.7639 0.0199 0.7445 0.6341 -0.209 0.1723 0.12 0.9777</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0074 -0.0064 0.0138</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.99 -0.865 1.855</vector3>
                     <vector3 dictRef="g:coupling.g">-0.353 -0.309 0.662</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.33 -0.288 0.619</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8062 0.5522 -0.2122 -0.5916 0.7535 -0.2868 0.0015 0.3567 0.9342</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0022 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.517 -1.192 3.709</vector3>
                     <vector3 dictRef="g:coupling.g">-0.898 -0.425 1.324</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.84 -0.398 1.237</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">0.8218 0.5469 0.1597 -0.5688 0.7715 0.2849 0.0326 -0.3249 0.9452</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0029 0.0082</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.853 -1.522 4.375</vector3>
                     <vector3 dictRef="g:coupling.g">-1.018 -0.543 1.561</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.952 -0.508 1.459</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</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">0.6811 0.4208 -0.5991 -0.3887 0.9013 0.1912 0.6204 0.1027 0.7775</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.003 0.0083</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.873 -1.579 4.452</vector3>
                     <vector3 dictRef="g:coupling.g">-1.025 -0.563 1.588</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.958 -0.527 1.485</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</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">-0.0868 0.8146 0.5735 -0.0328 -0.5777 0.8156 0.9957 0.052 0.0768</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0071 -0.0063 0.0134</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.952 -0.847 1.799</vector3>
                     <vector3 dictRef="g:coupling.g">-0.34 -0.302 0.642</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.317 -0.283 0.6</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">-0.0436 -0.4492 0.8924 0.2103 0.8691 0.4478 0.9767 -0.2072 -0.0565</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0023 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.5 -1.241 3.741</vector3>
                     <vector3 dictRef="g:coupling.g">-0.892 -0.443 1.335</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.834 -0.414 1.248</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4491 -0.3976 0.8001 -0.2905 0.9119 0.29 0.8449 0.1022 0.525</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0029 0.0083</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.873 -1.554 4.427</vector3>
                     <vector3 dictRef="g:coupling.g">-1.025 -0.555 1.58</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.958 -0.518 1.477</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">0.3239 -0.381 0.866 -0.3416 0.8064 0.4826 0.8822 0.4522 -0.1311</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0028 0.0082</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.845 -1.514 4.358</vector3>
                     <vector3 dictRef="g:coupling.g">-1.015 -0.54 1.555</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.949 -0.505 1.454</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6241 0.468 0.6257 0.745 0.1149 0.6572 0.2357 0.8762 -0.4203</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0077 -0.0065 0.0142</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.032 -0.874 1.906</vector3>
                     <vector3 dictRef="g:coupling.g">-0.368 -0.312 0.68</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.344 -0.291 0.636</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5832 -0.2364 0.7772 -0.4522 0.7003 0.5524 0.6748 0.6736 -0.3015</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0033 0.0085</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.795 -1.759 4.554</vector3>
                     <vector3 dictRef="g:coupling.g">-0.997 -0.628 1.625</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.932 -0.587 1.519</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7873 0.4324 0.4395 -0.605 0.6793 0.4154 -0.1189 -0.5929 0.7964</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0033 0.0085</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.801 -1.737 4.539</vector3>
                     <vector3 dictRef="g:coupling.g">-1.0 -0.62 1.619</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.934 -0.579 1.514</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">0.7458 0.1111 0.6569 -0.6636 0.2105 0.7178 0.0585 0.9713 -0.2307</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0023 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.508 -1.228 3.736</vector3>
                     <vector3 dictRef="g:coupling.g">-0.895 -0.438 1.333</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.837 -0.41 1.246</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">-0.1679 0.9111 0.3764 0.9673 0.0787 0.241 -0.19 -0.4045 0.8946</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0162 0.0073 0.0089</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.178 0.977 1.2</vector3>
                     <vector3 dictRef="g:coupling.g">-0.777 0.349 0.428</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.726 0.326 0.4</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1261 0.5127 0.8492 -0.5003 0.7721 -0.3919 0.8566 0.3755 -0.3539</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0015 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.317 -0.201 0.518</vector3>
                     <vector3 dictRef="g:coupling.g">-0.113 -0.072 0.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.106 -0.067 0.173</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">0.5411 0.1463 0.8281 -0.4608 0.8754 0.1464 0.7035 0.4608 -0.5411</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -9.0E-4 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.202 -0.121 0.323</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.043 0.115</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.04 0.108</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">-0.1267 0.8833 0.4514 0.9549 -0.0145 0.2964 -0.2684 -0.4686 0.8416</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -5.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.193 -0.062 0.255</vector3>
                     <vector3 dictRef="g:coupling.g">-0.069 -0.022 0.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.064 -0.021 0.085</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">0.5299 0.0905 0.8432 -0.3981 0.9045 0.1531 0.7488 0.4169 -0.5153</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -4.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.493 -0.235 0.729</vector3>
                     <vector3 dictRef="g:coupling.g">-0.176 -0.084 0.26</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.165 -0.078 0.243</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</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">0.7469 0.5479 0.3769 -0.6388 0.7485 0.178 -0.1846 -0.3737 0.909</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.505 -0.401 0.906</vector3>
                     <vector3 dictRef="g:coupling.g">-0.18 -0.143 0.323</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.168 -0.134 0.302</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">0.7729 0.351 -0.5286 0.6311 -0.3386 0.6979 -0.066 0.873 0.4832</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1501 -0.1429 0.293</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.788 -5.512 11.301</vector3>
                     <vector3 dictRef="g:coupling.g">-2.065 -1.967 4.032</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.931 -1.839 3.769</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</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">-0.1742 -0.6009 0.7801 0.9773 -0.0087 0.2115 -0.1203 0.7993 0.5888</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0411 -0.0386 0.0797</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.584 -1.488 3.072</vector3>
                     <vector3 dictRef="g:coupling.g">-0.565 -0.531 1.096</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.528 -0.496 1.025</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</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">0.9159 0.4001 -0.033 0.209 -0.4051 0.89 -0.3428 0.822 0.4547</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1076 -0.1051 0.2127</vector3>
                     <vector3 dictRef="g:coupling.mhz">-18.427 -17.992 36.419</vector3>
                     <vector3 dictRef="g:coupling.g">-6.575 -6.42 12.995</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.146 -6.002 12.148</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.5916 -0.1674 0.7887 -0.1905 0.9215 0.3384 0.7834 0.3504 -0.5132</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0188 2.0E-4 0.0186</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.05 0.11 9.939</vector3>
                     <vector3 dictRef="g:coupling.g">-3.586 0.039 3.547</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.352 0.037 3.315</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">-0.4795 -0.5364 0.6945 -0.5498 0.8005 0.2387 0.684 0.2674 0.6787</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0195 1.0E-4 0.0194</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.42 0.065 10.355</vector3>
                     <vector3 dictRef="g:coupling.g">-3.718 0.023 3.695</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.476 0.022 3.454</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">-0.2704 0.8089 -0.5221 -0.1226 0.509 0.852 0.9549 0.2944 -0.0384</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0061 -3.0E-4 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.821 -0.036 0.857</vector3>
                     <vector3 dictRef="g:coupling.g">-0.293 -0.013 0.306</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.274 -0.012 0.286</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.597 0.4292 0.6778 0.1305 0.8856 -0.4458 0.7916 0.1777 0.5847</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.003 0.0082</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.697 -0.407 1.104</vector3>
                     <vector3 dictRef="g:coupling.g">-0.249 -0.145 0.394</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.233 -0.136 0.368</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3475 0.9119 0.2184 0.9162 -0.3798 0.1281 -0.1997 -0.1556 0.9674</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 8.0E-4 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.751 0.113 0.638</vector3>
                     <vector3 dictRef="g:coupling.g">-0.268 0.04 0.228</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.251 0.038 0.213</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</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">0.3041 -0.6431 0.7028 -0.1879 0.6827 0.7061 0.9339 0.3468 -0.0867</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 1.0E-4 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.417 0.015 0.402</vector3>
                     <vector3 dictRef="g:coupling.g">-0.149 0.005 0.143</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.139 0.005 0.134</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">0.2718 -0.5926 0.7583 0.1186 0.8025 0.5847 0.955 0.069 -0.2884</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 0.0 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.437 0.001 0.436</vector3>
                     <vector3 dictRef="g:coupling.g">-0.156 0.0 0.156</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.146 0.0 0.146</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</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">-0.0059 0.7033 0.7109 0.821 0.4093 -0.3981 -0.5709 0.5813 -0.5798</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -8.0E-4 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.363 -0.11 0.473</vector3>
                     <vector3 dictRef="g:coupling.g">-0.13 -0.039 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.121 -0.037 0.158</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</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">0.0431 -0.433 0.9003 -0.3249 0.8461 0.4225 0.9448 0.3107 0.1042</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.336 -0.23 0.565</vector3>
                     <vector3 dictRef="g:coupling.g">-0.12 -0.082 0.202</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.112 -0.077 0.189</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2874 -0.1987 0.937 0.1823 0.9717 0.1502 0.9403 -0.1276 -0.3154</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.356 -0.314 0.67</vector3>
                     <vector3 dictRef="g:coupling.g">-0.127 -0.112 0.239</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.119 -0.105 0.223</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">0.0171 0.7207 0.6931 0.2276 -0.6778 0.6992 0.9736 0.1458 -0.1757</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.354 -0.209 0.563</vector3>
                     <vector3 dictRef="g:coupling.g">-0.126 -0.075 0.201</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.118 -0.07 0.188</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">-0.5621 -0.1884 0.8053 -0.5505 0.812 -0.1942 0.6173 0.5525 0.5601</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -7.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.237 -0.1 0.337</vector3>
                     <vector3 dictRef="g:coupling.g">-0.085 -0.036 0.12</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.079 -0.033 0.112</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">-0.5557 -0.3718 0.7436 0.7703 -0.5667 0.2923 0.3127 0.7352 0.6014</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -4.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.341 -0.227 1.568</vector3>
                     <vector3 dictRef="g:coupling.g">-0.479 -0.081 0.56</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.447 -0.076 0.523</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6958 0.2778 -0.6623 -0.4744 0.8701 -0.1335 0.5392 0.4071 0.7372</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -9.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.782 -0.463 1.245</vector3>
                     <vector3 dictRef="g:coupling.g">-0.279 -0.165 0.444</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.261 -0.154 0.415</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3785 -0.363 0.8514 -0.6049 0.7933 0.0693 0.7006 0.4888 0.5198</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -3.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.542 -0.171 0.713</vector3>
                     <vector3 dictRef="g:coupling.g">-0.193 -0.061 0.255</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.181 -0.057 0.238</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</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">0.5958 0.7894 -0.1475 -0.1355 0.2799 0.9504 0.7916 -0.5463 0.2737</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.0018 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.679 -0.241 0.92</vector3>
                     <vector3 dictRef="g:coupling.g">-0.242 -0.086 0.328</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.226 -0.08 0.307</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</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">0.848 0.529 0.0337 0.0571 -0.1543 0.9864 -0.527 0.8345 0.1611</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0014 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.123 -0.76 1.883</vector3>
                     <vector3 dictRef="g:coupling.g">-0.401 -0.271 0.672</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.375 -0.253 0.628</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5664 0.7608 -0.317 0.4245 0.0603 0.9034 0.7064 -0.6462 -0.2888</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0019 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.429 -1.01 3.439</vector3>
                     <vector3 dictRef="g:coupling.g">-0.867 -0.36 1.227</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.81 -0.337 1.147</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">0.6059 0.7819 -0.1469 0.4162 -0.1541 0.8961 0.678 -0.6041 -0.4188</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -9.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.755 -0.47 1.225</vector3>
                     <vector3 dictRef="g:coupling.g">-0.269 -0.168 0.437</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.252 -0.157 0.409</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</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">-0.2039 0.7896 -0.5787 0.9774 0.198 -0.0743 -0.0559 0.5808 0.8121</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0343 -0.0261 0.0604</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.597 -3.503 8.1</vector3>
                     <vector3 dictRef="g:coupling.g">-1.64 -1.25 2.89</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.533 -1.169 2.702</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</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">0.9067 -0.1049 0.4084 -0.4157 -0.385 0.824 -0.0708 0.9169 0.3927</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0908 -0.0859 0.1767</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.502 -3.312 6.814</vector3>
                     <vector3 dictRef="g:coupling.g">-1.25 -1.182 2.432</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.168 -1.105 2.273</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</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">-0.4758 0.8744 -0.0953 0.7572 0.3521 -0.5501 0.4474 0.3339 0.8296</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0037 -3.0E-4 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.49 -0.041 0.531</vector3>
                     <vector3 dictRef="g:coupling.g">-0.175 -0.015 0.189</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.163 -0.014 0.177</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</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">0.1535 -0.5676 0.8088 -0.4805 0.6724 0.5631 0.8635 0.475 0.1695</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0024 0.0054</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.585 -1.294 2.879</vector3>
                     <vector3 dictRef="g:coupling.g">-0.566 -0.462 1.027</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.529 -0.432 0.96</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</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">-0.197 0.0777 0.9773 0.7312 -0.6524 0.1993 0.6531 0.7538 0.0717</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0012 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.698 -0.63 1.328</vector3>
                     <vector3 dictRef="g:coupling.g">-0.249 -0.225 0.474</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.233 -0.21 0.443</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</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">0.3824 0.2602 0.8866 -0.695 0.7133 0.0905 0.6088 0.6508 -0.4536</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.554 -0.434 0.988</vector3>
                     <vector3 dictRef="g:coupling.g">-0.198 -0.155 0.353</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.185 -0.145 0.33</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</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">-0.0635 0.7278 0.6829 0.9734 -0.1057 0.2032 -0.22 -0.6776 0.7017</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -7.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.53 -0.359 0.889</vector3>
                     <vector3 dictRef="g:coupling.g">-0.189 -0.128 0.317</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.177 -0.12 0.297</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</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">0.9865 0.1628 0.0155 -0.1157 0.6279 0.7696 -0.1155 0.7611 -0.6383</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.155 -0.052 -0.103</vector3>
                     <vector3 dictRef="g:coupling.g">0.055 -0.018 -0.037</vector3>
                     <vector3 dictRef="g:coupling.ten">0.052 -0.017 -0.034</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4647 0.3033 0.8319 -0.0855 0.9505 -0.2988 0.8813 -0.0677 -0.4676</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -9.0E-4 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.551 -0.454 2.004</vector3>
                     <vector3 dictRef="g:coupling.g">-0.553 -0.162 0.715</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.517 -0.151 0.669</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</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">-0.0183 -0.0104 0.9998 -0.4242 0.9056 0.0017 0.9054 0.424 0.021</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -3.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.188 -0.037 0.225</vector3>
                     <vector3 dictRef="g:coupling.g">-0.067 -0.013 0.08</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.063 -0.012 0.075</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</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">0.0862 -0.6666 0.7404 -0.4562 0.6343 0.6241 0.8857 0.3915 0.2494</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -1.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.152 -0.014 0.165</vector3>
                     <vector3 dictRef="g:coupling.g">-0.054 -0.005 0.059</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.005 0.055</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">-0.4706 0.8182 -0.3303 -0.3234 0.1883 0.9273 0.8209 0.5432 0.176</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -1.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.085 -0.009 0.094</vector3>
                     <vector3 dictRef="g:coupling.g">-0.03 -0.003 0.034</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.028 -0.003 0.031</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</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">-0.0934 -0.1186 0.9885 -0.3245 0.9423 0.0824 0.9413 0.3131 0.1265</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -2.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.114 -0.026 0.141</vector3>
                     <vector3 dictRef="g:coupling.g">-0.041 -0.009 0.05</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.038 -0.009 0.047</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">-0.1078 -0.3537 0.9291 -0.2072 0.922 0.327 0.9723 0.1573 0.1727</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.95 -0.008 0.958</vector3>
                     <vector3 dictRef="g:coupling.g">-0.339 -0.003 0.342</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.317 -0.003 0.32</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">-0.0672 0.0745 0.995 -0.4566 0.8844 -0.0971 0.8871 0.4608 0.0254</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -1.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.08 -0.016 0.096</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.006 0.034</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.005 0.032</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">0.056 -0.0523 0.9971 -0.6402 0.7644 0.076 0.7661 0.6426 -0.0093</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.248 -0.189 0.437</vector3>
                     <vector3 dictRef="g:coupling.g">-0.088 -0.067 0.156</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.083 -0.063 0.146</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</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">-0.309 0.9139 -0.2633 -0.5187 0.0701 0.8521 0.7972 0.3999 0.4524</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 1.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.069 0.008 0.061</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 0.003 0.022</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 0.003 0.021</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</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">-0.1389 -0.3859 0.912 -0.3519 0.8801 0.3188 0.9257 0.2767 0.2581</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -3.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.36 -0.157 0.517</vector3>
                     <vector3 dictRef="g:coupling.g">-0.128 -0.056 0.184</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.12 -0.052 0.172</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</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">0.0508 -0.1525 0.987 -0.4958 0.854 0.1575 0.867 0.4973 0.0323</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.135 -0.092 0.226</vector3>
                     <vector3 dictRef="g:coupling.g">-0.048 -0.033 0.081</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.031 0.076</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT33922.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-06-27T12:26:00.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="118">-19.29033 -14.54530 -14.53284 -14.49057 -10.38990 -10.38388 -10.38088 -10.37014 -10.36422 -10.34247 -10.32616 -10.31853 -10.31677 -10.31632 -10.31465 -10.30833 -10.30786 -10.30654 -10.30632 -10.30578 -10.30309 -10.30220 -10.30167 -10.30129 -10.29215 -10.28744 -10.28681 -10.28530 -6.91451 -6.82058 -4.93488 -4.92265 -4.92260 -1.96856 -1.96513 -1.96508 -1.95465 -1.95465 -1.21267 -1.17257 -1.06805 -0.99043 -0.96167 -0.94899 -0.91594 -0.90165 -0.88394 -0.87066 -0.86223 -0.84210 -0.82829 -0.80054 -0.78146 -0.77410 -0.77307 -0.77299 -0.76778 -0.74540 -0.73205 -0.70228 -0.69762 -0.68682 -0.67759 -0.67507 -0.64968 -0.62636 -0.62069 -0.60983 -0.60718 -0.60176 -0.59267 -0.58157 -0.57223 -0.56247 -0.55748 -0.55094 -0.54127 -0.53413 -0.52163 -0.52107 -0.52087 -0.51622 -0.51328 -0.51024 -0.50812 -0.49932 -0.49843 -0.49469 -0.49024 -0.48971 -0.47154 -0.46713 -0.46600 -0.45940 -0.45937 -0.44638 -0.44263 -0.43953 -0.43543 -0.43337 -0.43113 -0.42906 -0.42487 -0.41779 -0.41761 -0.41493 -0.40276 -0.39609 -0.38380 -0.37309 -0.34709 -0.33645 -0.32972 -0.32770 -0.32160 -0.30180 -0.29995 -0.20773</array>
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                     <array dataType="xsd:double" dictRef="g:betaocc" size="117">-19.29034 -14.54291 -14.53138 -14.49003 -10.39010 -10.38387 -10.38085 -10.37014 -10.36429 -10.34262 -10.31948 -10.31842 -10.31665 -10.31633 -10.31459 -10.30833 -10.30786 -10.30650 -10.30632 -10.30577 -10.30308 -10.30222 -10.30159 -10.30131 -10.29216 -10.28776 -10.28712 -10.28561 -6.91475 -6.81766 -4.93613 -4.92248 -4.92242 -1.96921 -1.96577 -1.96571 -1.95436 -1.95435 -1.21018 -1.17230 -1.06478 -0.98891 -0.96159 -0.94798 -0.91555 -0.89197 -0.88370 -0.87037 -0.86193 -0.84209 -0.82779 -0.79982 -0.78080 -0.77294 -0.77276 -0.77169 -0.76674 -0.74443 -0.73239 -0.70211 -0.69606 -0.68618 -0.67716 -0.67433 -0.64800 -0.62513 -0.61097 -0.60757 -0.60303 -0.60066 -0.58817 -0.58000 -0.56932 -0.56078 -0.55635 -0.55054 -0.54104 -0.52392 -0.52082 -0.51899 -0.51843 -0.51533 -0.51207 -0.50990 -0.50792 -0.49894 -0.49814 -0.49453 -0.49012 -0.48910 -0.46919 -0.46473 -0.46343 -0.45922 -0.45908 -0.44401 -0.44244 -0.43932 -0.43451 -0.43270 -0.43042 -0.42749 -0.42450 -0.41455 -0.41440 -0.41285 -0.39565 -0.39084 -0.37336 -0.37205 -0.33658 -0.33379 -0.32764 -0.32495 -0.32143 -0.30167 -0.29977</array>
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.13429385e-01 -1.11566929e+00 8.19338509e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.23113823e+02 -5.18331752e+01 4.30956337e+02 -2.05885734e+01 2.25001384e+01 2.53681818e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-323.5593 -0.9790 -0.0009 -0.0006 0.0005 3.6172 4.2193 9.8927 10.4970</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="180">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="180">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="180">-323.5591 9.8058 10.3495 19.6158 24.7497 26.0329 36.1042 44.1682 52.1281 57.4266 64.9358 79.7176 85.7552 108.7898 129.5428 156.5704 160.3685 176.0579 204.4815 210.3810 212.1234 215.2835 230.1001 236.4858 237.6779 256.7785 276.3838 278.8617 281.1973 315.7814 334.7381 349.9024 363.8889 378.8735 388.3598 391.5944 391.8940 408.2114 423.5683 431.2278 481.5129 494.4868 504.2364 521.4161 535.9041 549.9305 553.2626 558.9910 580.3282 612.5184 615.8711 637.9925 659.8969 713.8506 719.1162 730.8214 748.6648 759.5856 774.9176 784.7260 797.5511 799.7796 810.2333 817.8738 852.4525 876.8905 884.8650 919.8302 926.9526 946.3153 946.7572 948.0469 959.3047 965.0731 1012.2018 1014.0122 1019.9738 1021.1756 1022.2988 1023.9670 1029.4967 1030.1514 1041.5223 1052.5655 1054.2076 1059.8652 1063.4617 1064.7724 1067.8832 1074.9319 1119.1989 1123.2310 1129.1809 1130.3982 1163.9762 1178.1467 1192.5394 1201.0838 1205.9704 1208.2911 1221.2899 1243.3112 1258.0857 1264.4526 1273.9787 1275.0266 1284.7446 1299.0251 1327.7405 1334.2316 1338.3964 1349.4096 1357.4454 1367.1152 1375.7878 1386.1844 1393.9444 1394.9175 1402.3918 1403.4456 1407.8209 1410.8325 1421.3572 1444.0132 1446.4676 1447.1084 1458.6531 1459.0332 1466.6660 1466.9237 1469.6829 1472.3853 1473.3553 1473.4637 1478.5720 1482.1147 1486.8811 1488.5546 1499.6401 1508.1876 1533.8353 1548.1142 1548.4492 1676.0442 1687.3938 1696.0241 1701.4237 1704.2867 2583.5220 2671.1630 2988.9795 3003.5495 3010.6935 3011.0730 3014.7417 3051.0739 3053.8571 3075.6856 3094.2694 3109.9127 3111.6533 3114.4433 3138.6920 3145.2746 3152.3559 3155.1541 3158.6082 3164.3177 3166.7076 3169.8754 3170.7868 3172.1871 3183.7429 3192.0200 3200.9007 3206.0151 3209.6204 3215.8930 3223.9659 3226.8415</array>
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                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a51" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a50" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a45 a52" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a54 a58" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
               </bondArray>
               <formula concise="C24H32BIN3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">483.99176999999963</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H23BN3O.C4H9I/c1-14-7-6-8-15(2)19(14)24-20(21)23-17(12-25-13-18(23)22-24)11-16-9-4-3-5-10-16;1-4(2,3)5/h3-10,17H,11-13,21H2,1-2H3;1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,39,59,55,57,31,29,30,53,54,45,17,18,27,28,52,16,15,26,43,23,22,44,21,50;3,7,11,2,1/E:(1,2)(4,5)(7,8)(9,10)(14,15);(1,2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.3,19.3,20.3,22.2;/rA:62nICCHHHCHHHCHHHC3CCCHHNN2BHHC3C3C3C3C3C3HHHCHHHCHHHC3NCHHHHOHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;s16;s15;s17;s18;;s15s21;;s23;s23;s21;s26;s26;s27;s28;s29s30;s29;s30;s31;s27;s35;s35;s35;s28;s39;s39;s39;s21s23;s15s16s43;s16;s45;s45;s17;s18;s17s18;s16;s45;s52;s52;s53;s53;s54;s54;s55s57;s55;s57;s59;/rC:-.2103,1.9149,-.4242;-1.3496,3.8484,.5324;-.9513,3.8597,1.9919;-1.438,4.7144,2.5002;-1.2661,2.9412,2.5092;.1357,3.9724,2.1181;-2.8227,3.5787,.314;-3.4167,4.4151,.73;-3.0677,3.4955,-.7554;-3.1493,2.6558,.8166;-.8355,5.0422,-.2415;.2522,5.1635,-.1309;-1.0664,4.9648,-1.3141;-1.3164,5.9635,.1402;.9044,-2.097,1.6399;-1.2739,-1.6583,.5111;-1.8107,-2.409,1.7381;.2079,-2.6742,2.8315;-2.8493,-2.1001,1.911;.7562,-2.3975,3.7403;2.2686,-1.2551,.2917;2.169,-1.8563,1.5074;.8361,-.2793,-1.6263;1.8347,.1679,-2.1358;-.1288,-.508,-2.309;3.5475,-.8309,-.1874;4.135,.2976,.3996;4.1573,-1.5655,-1.2123;5.3873,.6918,-.0782;5.4068,-1.1322,-1.6618;6.016,-.0138,-1.1;5.8698,1.5701,.3568;5.9065,-1.6834,-2.4618;6.9931,.3118,-1.4632;3.4377,1.0495,1.4992;2.4234,1.3488,1.1915;3.3381,.4235,2.3988;3.996,1.9562,1.7668;3.4781,-2.7633,-1.8165;3.0928,-3.44,-1.0391;2.6218,-2.4516,-2.4365;4.1716,-3.3284,-2.4531;1.0709,-1.0872,-.3238;.1919,-1.6933,.5419;-1.8708,-2.2471,-.7718;-1.3337,-1.8346,-1.6338;-1.7159,-3.338,-.7824;-1.8131,-3.4989,1.5281;.1856,-3.7806,2.7639;-1.0865,-2.1494,2.9084;-1.5476,-.5931,.5812;-3.3391,-1.9125,-.8851;-3.7298,-.5884,-1.1283;-4.329,-2.8857,-.7218;-5.0784,-.2492,-1.2008;-2.9657,.184,-1.2622;-5.6808,-2.5482,-.7975;-4.0392,-3.9237,-.5358;-6.0588,-1.2285,-1.0348;-5.3652,.7872,-1.3922;-6.4413,-3.3218,-.6702;-7.1164,-.9624,-1.0935;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=e7_tBuI_TS.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=12000MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=12</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=7,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=6/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="62">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="62">127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 1 14 14 11 1 1 12 12 12 12 12 12 1 1 1 12 1 1 1 12 1 1 1 12 14 12 1 1 1 1 16 1 12 12 12 12 1 12 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="62">126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="62">5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 1 2 2 3 1 1 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 2 0 1 1 1 1 0 1 0 0 0 0 1 0 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="62">5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "e7_tBuI_TS.chk"</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2TZVPP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1583</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">1397</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1397</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2132</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1583</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">118</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">117</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3303.8550902931</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">62</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">62</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">62</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>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0586442571</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H32BIN3O(2)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1559962 0.0966707 0.0726259</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 1526 1516 1516 1521 1526 MxSgAt= 62 MxSgA2= 62.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.35648484379</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.65530687422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.298822030437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96444274706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.309135872837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96484491657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000402169508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96494140419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096487619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96496176931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020365122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96496255184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000782532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96496276665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000214814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96496284278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96496288414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96496291041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96496292005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96496292340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96496292406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96496292419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96496292436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000177</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">-1495.96496292</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7973</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.304918410360e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.002062785711e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.915948037789e+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=  1567818290 LenY=  1565310818</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7973</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="62">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="62">I C C H H H C H H H C H H H C C C C H H N N B H H C C C C C C H H H C H H H C H H H C N C H H H H O H C C C C H C H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="62">127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 1 1 14 14 11 1 1 13 13 13 13 13 13 1 1 1 13 1 1 1 13 1 1 1 13 14 13 1 1 1 1 17 1 13 13 13 13 1 13 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="62">0.00121 0.12585 -0.01026 0.00924 0.00148 0.00154 -0.01072 0.00879 0.00143 0.00145 -0.00961 0.00160 0.00158 0.00969 -0.00307 -0.00188 0.00007 -0.00001 -0.00006 -0.00014 0.02199 0.00235 0.02071 -0.00550 -0.00729 -0.00397 0.00371 0.00293 0.00023 0.00040 0.00023 0.00009 0.00006 -0.00006 -0.00042 0.00006 0.00008 -0.00002 0.00230 -0.00006 -0.00004 0.00002 -0.01746 0.01104 0.00084 -0.00007 -0.00002 -0.00002 -0.00015 -0.00017 0.00114 -0.00024 0.00013 0.00002 -0.00001 -0.00001 -0.00004 -0.00000 0.00003 0.00000 0.00000 -0.00001</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="62">1.09056 141.48113 -11.53000 41.29711 6.63612 6.87577 -12.05520 39.29458 6.39370 6.47510 -10.80110 7.13727 7.05110 43.30875 -3.45220 -2.11651 0.07601 -0.01642 -0.24782 -0.61801 7.10602 0.75976 29.69931 -24.58289 -32.57116 -4.46120 4.17476 3.29476 0.26304 0.45443 0.26368 0.41197 0.28428 -0.24987 -0.46878 0.25964 0.34293 -0.10866 2.58135 -0.27461 -0.19663 0.09670 -19.62324 3.56745 0.94566 -0.31512 -0.07975 -0.10794 -0.68129 0.10354 5.07406 -0.27008 0.15110 0.02180 -0.01385 -0.04675 -0.04561 -0.01881 0.03840 0.01592 0.01326 -0.02995</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="62">0.38914 50.48398 -4.11419 14.73584 2.36793 2.45344 -4.30159 14.02128 2.28143 2.31048 -3.85410 2.54676 2.51601 15.45364 -1.23183 -0.75522 0.02712 -0.00586 -0.08843 -0.22052 2.53560 0.27110 10.59745 -8.77179 -11.62220 -1.59187 1.48966 1.17565 0.09386 0.16215 0.09409 0.14700 0.10144 -0.08916 -0.16727 0.09265 0.12237 -0.03877 0.92109 -0.09799 -0.07016 0.03451 -7.00206 1.27295 0.33743 -0.11244 -0.02846 -0.03851 -0.24310 0.03695 1.81055 -0.09637 0.05392 0.00778 -0.00494 -0.01668 -0.01628 -0.00671 0.01370 0.00568 0.00473 -0.01069</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="62">0.36377 47.19302 -3.84599 13.77523 2.21357 2.29351 -4.02118 13.10726 2.13271 2.15986 -3.60286 2.38074 2.35199 14.44624 -1.15153 -0.70599 0.02536 -0.00548 -0.08266 -0.20614 2.37031 0.25343 9.90662 -8.19997 -10.86457 -1.48809 1.39255 1.09901 0.08774 0.15158 0.08796 0.13742 0.09482 -0.08335 -0.15637 0.08661 0.11439 -0.03625 0.86105 -0.09160 -0.06559 0.03226 -6.54561 1.18997 0.31544 -0.10511 -0.02660 -0.03600 -0.22725 0.03454 1.69252 -0.09009 0.05040 0.00727 -0.00462 -0.01559 -0.01521 -0.00627 0.01281 0.00531 0.00442 -0.00999</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="62">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="62">0.020039 -0.097036 -0.007000 -0.003792 -0.004506 0.000376 0.014845 0.006552 0.004482 0.005391 -0.006533 0.001567 -0.004298 -0.003536 0.006787 0.002301 0.000510 -0.000217 0.000418 -0.000786 -0.153460 -0.039301 -0.072850 0.004181 0.004377 0.005336 0.003303 0.000150 0.002368 0.002805 0.000573 0.000898 0.001027 0.000965 0.000143 -0.000697 -0.000215 0.000403 0.002513 -0.000520 0.001459 0.000358 -0.025082 -0.089613 -0.000340 0.003454 0.000369 0.000143 -0.000550 -0.002179 0.002210 0.001307 0.000936 0.000306 0.000908 0.001689 0.000537 0.000327 0.000247 0.000786 0.000275 0.000417</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="62">-0.042373 0.249735 -0.007480 -0.001879 -0.002438 -0.003251 -0.007660 -0.002458 -0.003153 -0.000906 0.010293 0.001797 0.000313 0.006283 -0.011919 -0.000801 -0.000153 -0.000729 -0.000113 -0.000462 0.198704 0.038243 0.113739 0.003205 -0.003173 -0.003619 -0.003275 -0.004468 -0.000890 -0.001152 -0.000307 -0.000319 -0.000556 -0.000500 0.000239 0.001067 -0.000377 -0.000023 -0.001346 0.001822 0.000053 -0.000059 -0.004646 0.136526 -0.002461 -0.000841 0.000901 0.000298 0.000222 0.001225 -0.001028 0.000096 -0.000330 -0.000217 -0.000080 -0.000179 0.000062 0.000133 -0.000364 -0.000256 -0.000024 -0.000151</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="62">0.022334 -0.152699 0.014480 0.005671 0.006945 0.002875 -0.007185 -0.004094 -0.001328 -0.004486 -0.003761 -0.003365 0.003986 -0.002747 0.005132 -0.001500 -0.000357 0.000946 -0.000305 0.001248 -0.045243 0.001058 -0.040889 -0.007386 -0.001204 -0.001717 -0.000028 0.004319 -0.001479 -0.001653 -0.000265 -0.000579 -0.000471 -0.000465 -0.000381 -0.000370 0.000593 -0.000380 -0.001167 -0.001302 -0.001512 -0.000298 0.029728 -0.046913 0.002801 -0.002614 -0.001270 -0.000442 0.000328 0.000954 -0.001183 -0.001403 -0.000606 -0.000089 -0.000828 -0.001509 -0.000600 -0.000460 0.000116 -0.000530 -0.000251 -0.000266</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="62">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="62">0.041971 -0.315450 0.001053 -0.000983 -0.001261 0.000062 0.001046 -0.001820 0.000575 0.004857 0.005095 0.005784 0.000119 0.000433 0.003745 0.001584 0.001018 0.000434 0.000543 0.000110 -0.028116 -0.012180 -0.094357 0.006621 -0.002499 0.003177 0.002183 -0.001908 0.001574 0.000724 -0.001466 0.000432 -0.000215 0.000193 0.000973 0.000310 0.000588 0.000468 -0.005443 -0.002477 -0.004973 -0.001542 -0.000452 -0.017467 0.001976 0.003255 0.001780 0.001007 0.000371 -0.000713 -0.000516 0.000766 0.000594 0.000569 0.000362 0.000258 0.000349 0.000575 0.000295 0.000306 0.000259 0.000192</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="62">0.019576 -0.156263 0.003636 0.000482 -0.000024 0.006601 0.001677 -0.000369 0.006014 -0.002028 -0.001624 -0.003340 -0.001818 -0.001234 0.001186 -0.001732 -0.001492 -0.000440 -0.000903 -0.000493 -0.011636 -0.008898 -0.050922 -0.016048 0.014951 -0.000998 0.006339 -0.001321 -0.000932 -0.001545 0.001503 0.000137 -0.000570 -0.000240 0.001557 0.001502 0.001528 0.000825 0.002478 -0.000444 -0.001166 -0.000830 -0.004401 -0.009442 0.001297 0.001016 0.000183 -0.000800 -0.000347 0.000001 -0.002763 0.000053 0.000243 0.000040 0.000209 0.000493 0.000050 -0.000013 0.000099 0.000352 0.000012 0.000076</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="62">-0.038173 0.264591 0.002779 0.003225 -0.003785 0.001449 -0.000401 0.000962 0.001396 0.000166 -0.008877 -0.001999 -0.006004 -0.002322 -0.008589 -0.001150 -0.000903 -0.001235 -0.000429 -0.000869 0.196271 0.061407 0.121761 -0.000315 0.011122 0.002502 0.000633 -0.001864 0.001381 0.001431 -0.002447 0.000132 0.000091 -0.000177 0.001147 0.002023 0.001047 0.000627 -0.001108 0.000647 0.002180 0.000838 0.043349 0.095850 0.001317 0.000893 0.000160 -0.000828 -0.001260 -0.000218 -0.000409 0.000022 0.000655 0.000240 0.000123 0.000637 -0.000027 -0.000001 0.000218 0.000225 0.000022 0.000061</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">-0.4159 0.825 0.3827 -0.081 -0.4527 0.888 0.9058 0.3383 0.2551</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0812 0.04 0.0412</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.732 4.301 4.431</vector3>
                     <vector3 dictRef="g:coupling.g">-3.116 1.535 1.581</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.913 1.435 1.478</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">I</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">127</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2564 -0.5468 0.7971 0.8456 0.2725 0.459 -0.4682 0.7917 0.3925</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2839 -0.2835 0.5674</vector3>
                     <vector3 dictRef="g:coupling.mhz">-38.1 -38.044 76.144</vector3>
                     <vector3 dictRef="g:coupling.g">-13.595 -13.575 27.17</vector3>
                     <vector3 dictRef="g:coupling.ten">-12.709 -12.69 25.399</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">-0.6354 0.7721 0.0072 0.7545 0.6228 -0.2071 0.1644 0.1261 0.9783</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0083 -0.0071 0.0154</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.116 -0.957 2.073</vector3>
                     <vector3 dictRef="g:coupling.g">-0.398 -0.341 0.74</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.372 -0.319 0.692</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8109 0.5462 -0.21 -0.5851 0.7633 -0.274 0.0107 0.3451 0.9385</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0023 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.443 -1.218 3.661</vector3>
                     <vector3 dictRef="g:coupling.g">-0.872 -0.435 1.306</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.815 -0.406 1.221</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">0.8049 0.5669 0.1754 -0.5926 0.7523 0.288 0.0313 -0.3357 0.9414</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0029 0.0083</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.881 -1.544 4.425</vector3>
                     <vector3 dictRef="g:coupling.g">-1.028 -0.551 1.579</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.961 -0.515 1.476</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</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">0.6902 0.3837 -0.6135 -0.3561 0.9182 0.1736 0.63 0.0987 0.7703</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.003 0.0085</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.912 -1.601 4.513</vector3>
                     <vector3 dictRef="g:coupling.g">-1.039 -0.571 1.61</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.971 -0.534 1.505</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</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">-0.0785 0.8297 0.5527 -0.0371 -0.5564 0.8301 0.9962 0.0446 0.0744</matrix>
                     <vector3 dictRef="g:coupling.au">-0.008 -0.007 0.015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.077 -0.938 2.015</vector3>
                     <vector3 dictRef="g:coupling.g">-0.384 -0.335 0.719</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.359 -0.313 0.672</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">-0.0436 -0.4473 0.8933 0.1964 0.8729 0.4467 0.9795 -0.195 -0.0498</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0024 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.432 -1.268 3.699</vector3>
                     <vector3 dictRef="g:coupling.g">-0.868 -0.452 1.32</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.811 -0.423 1.234</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4649 -0.3716 0.8036 -0.2841 0.9223 0.2621 0.8385 0.1064 0.5344</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0029 0.0084</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.91 -1.565 4.475</vector3>
                     <vector3 dictRef="g:coupling.g">-1.038 -0.558 1.597</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.971 -0.522 1.493</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">0.3413 -0.4022 0.8496 -0.3389 0.7904 0.5103 0.8767 0.4621 -0.1335</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0029 0.0083</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.87 -1.537 4.407</vector3>
                     <vector3 dictRef="g:coupling.g">-1.024 -0.549 1.573</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.957 -0.513 1.47</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6238 0.4625 0.63 0.7468 0.1151 0.655 0.2305 0.8791 -0.4172</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0087 -0.0072 0.0158</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.163 -0.962 2.126</vector3>
                     <vector3 dictRef="g:coupling.g">-0.415 -0.343 0.759</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.388 -0.321 0.709</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5993 -0.2771 0.751 -0.4158 0.6939 0.5879 0.684 0.6646 -0.3007</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0034 0.0087</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.824 -1.794 4.618</vector3>
                     <vector3 dictRef="g:coupling.g">-1.008 -0.64 1.648</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.942 -0.598 1.54</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.762 0.4655 0.4502 -0.6367 0.6657 0.3892 -0.1185 -0.5832 0.8036</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0033 0.0086</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.828 -1.767 4.594</vector3>
                     <vector3 dictRef="g:coupling.g">-1.009 -0.63 1.639</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.943 -0.589 1.533</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">0.7484 0.1102 0.654 -0.6596 0.2261 0.7168 0.0688 0.9679 -0.2419</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -0.0023 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.428 -1.251 3.678</vector3>
                     <vector3 dictRef="g:coupling.g">-0.866 -0.446 1.312</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.81 -0.417 1.227</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">-0.1681 0.9109 0.3768 0.9555 0.0565 0.2897 -0.2425 -0.4087 0.8798</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0162 0.0074 0.0088</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.169 0.989 1.18</vector3>
                     <vector3 dictRef="g:coupling.g">-0.774 0.353 0.421</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.723 0.33 0.394</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1684 0.454 0.8749 -0.5025 0.8031 -0.32 0.848 0.3858 -0.3634</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0013 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.326 -0.179 0.505</vector3>
                     <vector3 dictRef="g:coupling.g">-0.116 -0.064 0.18</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.06 0.168</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">0.5418 0.1465 0.8276 -0.4722 0.8677 0.1555 0.6954 0.475 -0.5393</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -9.0E-4 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.2 -0.117 0.317</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.042 0.113</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.039 0.106</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">-0.1622 0.8864 0.4337 0.9444 0.0122 0.3285 -0.2859 -0.4628 0.8391</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -4.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.19 -0.049 0.238</vector3>
                     <vector3 dictRef="g:coupling.g">-0.068 -0.017 0.085</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.063 -0.016 0.08</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">0.5315 0.09 0.8423 -0.405 0.9003 0.1594 0.744 0.4259 -0.5149</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -4.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.491 -0.231 0.722</vector3>
                     <vector3 dictRef="g:coupling.g">-0.175 -0.083 0.258</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.164 -0.077 0.241</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</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">0.7966 0.4792 0.3685 -0.5719 0.7948 0.203 -0.1956 -0.3725 0.9072</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.506 -0.407 0.913</vector3>
                     <vector3 dictRef="g:coupling.g">-0.181 -0.145 0.326</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.169 -0.136 0.305</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">0.7577 0.3591 -0.5449 0.6494 -0.3316 0.6844 -0.0651 0.8724 0.4844</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1584 -0.1514 0.3098</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.11 -5.838 11.948</vector3>
                     <vector3 dictRef="g:coupling.g">-2.18 -2.083 4.263</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.038 -1.947 3.985</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</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">-0.0328 -0.5987 0.8003 0.9922 0.0765 0.0979 -0.1199 0.7973 0.5915</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0445 -0.0411 0.0856</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.717 -1.586 3.303</vector3>
                     <vector3 dictRef="g:coupling.g">-0.613 -0.566 1.178</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.573 -0.529 1.102</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</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">0.9252 0.3792 0.0133 0.1603 -0.4223 0.8922 -0.3439 0.8233 0.4515</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1122 -0.1077 0.2199</vector3>
                     <vector3 dictRef="g:coupling.mhz">-19.219 -18.435 37.654</vector3>
                     <vector3 dictRef="g:coupling.g">-6.858 -6.578 13.436</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.411 -6.149 12.56</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.5885 -0.1624 0.792 -0.2097 0.9154 0.3435 0.7808 0.3682 -0.5047</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0192 0.0016 0.0177</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.268 0.838 9.43</vector3>
                     <vector3 dictRef="g:coupling.g">-3.664 0.299 3.365</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.425 0.279 3.146</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">-0.4815 -0.5315 0.6969 -0.5509 0.8019 0.231 0.6816 0.2727 0.679</matrix>
                     <vector3 dictRef="g:coupling.au">-0.02 0.0017 0.0183</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.681 0.932 9.749</vector3>
                     <vector3 dictRef="g:coupling.g">-3.811 0.333 3.479</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.563 0.311 3.252</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">-0.2683 0.8163 -0.5116 -0.1312 0.4952 0.8588 0.9544 0.2976 -0.0258</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0062 -1.0E-4 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.836 -0.016 0.853</vector3>
                     <vector3 dictRef="g:coupling.g">-0.298 -0.006 0.304</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.279 -0.005 0.284</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6021 0.4356 0.6691 0.1399 0.8827 -0.4486 0.7861 0.1765 0.5924</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0033 0.0086</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.714 -0.436 1.15</vector3>
                     <vector3 dictRef="g:coupling.g">-0.255 -0.156 0.41</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.238 -0.145 0.384</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3496 0.9115 0.2168 0.9133 -0.3831 0.138 -0.2088 -0.1498 0.9664</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 8.0E-4 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.757 0.101 0.657</vector3>
                     <vector3 dictRef="g:coupling.g">-0.27 0.036 0.234</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.253 0.034 0.219</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</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">0.3026 -0.643 0.7036 -0.1855 0.6843 0.7052 0.9349 0.3439 -0.0878</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 1.0E-4 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.422 0.014 0.407</vector3>
                     <vector3 dictRef="g:coupling.g">-0.15 0.005 0.145</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.141 0.005 0.136</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">0.2627 -0.594 0.7604 0.1159 0.8018 0.5863 0.9579 0.0659 -0.2795</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.443 -0.0 0.444</vector3>
                     <vector3 dictRef="g:coupling.g">-0.158 -0.0 0.158</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.148 -0.0 0.148</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</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">-0.0072 0.7079 0.7063 0.8227 0.4057 -0.3982 0.5685 -0.5781 0.5853</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -9.0E-4 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.367 -0.118 0.485</vector3>
                     <vector3 dictRef="g:coupling.g">-0.131 -0.042 0.173</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.122 -0.039 0.162</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</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">0.0403 -0.43 0.9019 -0.3223 0.8488 0.419 0.9458 0.3076 0.1044</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.34 -0.223 0.562</vector3>
                     <vector3 dictRef="g:coupling.g">-0.121 -0.079 0.201</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.113 -0.074 0.187</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.288 -0.2099 0.9343 0.1862 0.9693 0.1604 0.9394 -0.1277 -0.3182</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.356 -0.311 0.667</vector3>
                     <vector3 dictRef="g:coupling.g">-0.127 -0.111 0.238</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.119 -0.104 0.222</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">0.0133 0.7329 0.6802 0.2232 -0.6652 0.7125 0.9747 0.1423 -0.1724</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.352 -0.2 0.553</vector3>
                     <vector3 dictRef="g:coupling.g">-0.126 -0.072 0.197</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.118 -0.067 0.184</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">-0.5658 -0.187 0.8031 -0.553 0.8085 -0.2014 0.6116 0.5581 0.5608</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -7.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.234 -0.096 0.33</vector3>
                     <vector3 dictRef="g:coupling.g">-0.084 -0.034 0.118</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.078 -0.032 0.11</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">-0.5542 -0.3733 0.7439 0.7694 -0.5708 0.2868 0.3176 0.7314 0.6036</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -4.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.336 -0.196 1.532</vector3>
                     <vector3 dictRef="g:coupling.g">-0.477 -0.07 0.547</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.446 -0.065 0.511</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6997 0.2661 -0.6631 -0.4654 0.8739 -0.1404 0.5421 0.4068 0.7353</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -9.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.768 -0.458 1.227</vector3>
                     <vector3 dictRef="g:coupling.g">-0.274 -0.164 0.438</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.256 -0.153 0.409</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3775 -0.3618 0.8524 -0.6 0.7967 0.0724 0.7053 0.4842 0.5178</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -3.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.54 -0.17 0.71</vector3>
                     <vector3 dictRef="g:coupling.g">-0.193 -0.061 0.253</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.18 -0.057 0.237</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</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">0.598 0.7876 -0.1485 -0.1592 0.2983 0.9411 0.7855 -0.5392 0.3038</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0019 0.0072</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.707 -0.26 0.967</vector3>
                     <vector3 dictRef="g:coupling.g">-0.252 -0.093 0.345</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.236 -0.087 0.323</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</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">0.8473 0.5295 0.0421 0.05 -0.1583 0.9861 -0.5288 0.8334 0.1606</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0014 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.115 -0.762 1.877</vector3>
                     <vector3 dictRef="g:coupling.g">-0.398 -0.272 0.67</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.372 -0.254 0.626</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5629 0.7593 -0.3266 0.4243 0.0736 0.9025 0.7093 -0.6466 -0.2807</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0019 0.0065</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.439 -1.004 3.444</vector3>
                     <vector3 dictRef="g:coupling.g">-0.87 -0.358 1.229</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.814 -0.335 1.149</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">0.6167 0.7772 -0.1248 0.4016 -0.1743 0.8991 0.677 -0.6046 -0.4196</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -8.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.756 -0.444 1.2</vector3>
                     <vector3 dictRef="g:coupling.g">-0.27 -0.158 0.428</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.252 -0.148 0.4</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</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">-0.2197 0.8018 -0.5557 0.9745 0.2073 -0.0862 -0.0461 0.5604 0.8269</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0346 -0.0248 0.0594</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.638 -3.326 7.965</vector3>
                     <vector3 dictRef="g:coupling.g">-1.655 -1.187 2.842</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.547 -1.11 2.657</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</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">0.9093 -0.1 0.404 -0.4097 -0.3863 0.8264 -0.0734 0.9169 0.3922</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0919 -0.087 0.1789</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.544 -3.357 6.901</vector3>
                     <vector3 dictRef="g:coupling.g">-1.265 -1.198 2.462</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.182 -1.12 2.302</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</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">-0.4843 0.8712 -0.0801 0.7743 0.3842 -0.5029 0.4073 0.3056 0.8606</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0037 -2.0E-4 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.494 -0.027 0.521</vector3>
                     <vector3 dictRef="g:coupling.g">-0.176 -0.01 0.186</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.165 -0.009 0.174</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</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">0.1519 -0.5575 0.8161 -0.4765 0.6821 0.5547 0.866 0.4731 0.162</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0024 0.0054</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.619 -1.274 2.893</vector3>
                     <vector3 dictRef="g:coupling.g">-0.578 -0.455 1.032</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.54 -0.425 0.965</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</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">-0.2304 0.1162 0.9661 0.7225 -0.6447 0.2498 0.6519 0.7556 0.0645</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0012 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.691 -0.617 1.308</vector3>
                     <vector3 dictRef="g:coupling.g">-0.246 -0.22 0.467</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.23 -0.206 0.436</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</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">0.3731 0.2705 0.8875 -0.7005 0.7094 0.0782 0.6084 0.6508 -0.4541</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.55 -0.42 0.97</vector3>
                     <vector3 dictRef="g:coupling.g">-0.196 -0.15 0.346</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.183 -0.14 0.323</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</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">-0.082 0.7307 0.6777 0.9711 -0.0944 0.2193 -0.2242 -0.6761 0.7019</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -7.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.528 -0.354 0.882</vector3>
                     <vector3 dictRef="g:coupling.g">-0.188 -0.126 0.315</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.176 -0.118 0.294</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</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">0.9802 0.1977 0.0127 -0.0886 0.3802 0.9207 -0.1771 0.9035 -0.3902</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 9.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.168 -0.063 -0.106</vector3>
                     <vector3 dictRef="g:coupling.g">0.06 -0.022 -0.038</vector3>
                     <vector3 dictRef="g:coupling.ten">0.056 -0.021 -0.035</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4747 0.307 0.8249 -0.1048 0.9502 -0.2934 0.8739 -0.0528 -0.4832</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -8.0E-4 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.561 -0.451 2.011</vector3>
                     <vector3 dictRef="g:coupling.g">-0.557 -0.161 0.718</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.521 -0.15 0.671</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</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">-0.0179 -0.0057 0.9998 -0.4358 0.9001 -0.0027 0.8999 0.4357 0.0186</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -3.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.188 -0.037 0.225</vector3>
                     <vector3 dictRef="g:coupling.g">-0.067 -0.013 0.08</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.063 -0.012 0.075</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</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">0.1017 -0.6617 0.7428 -0.4825 0.6202 0.6185 0.87 0.4213 0.2562</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -1.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.155 -0.019 0.174</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.007 0.062</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.006 0.058</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">-0.4776 0.8182 -0.3202 -0.3464 0.1596 0.9244 0.8074 0.5524 0.2072</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -1.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.086 -0.008 0.095</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.003 0.034</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.003 0.032</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</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">-0.0938 -0.1125 0.9892 -0.3241 0.9429 0.0765 0.9413 0.3135 0.1249</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -2.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.116 -0.026 0.142</vector3>
                     <vector3 dictRef="g:coupling.g">-0.041 -0.009 0.051</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.039 -0.009 0.047</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">-0.1057 -0.3484 0.9314 -0.23 0.9198 0.3179 0.9674 0.1806 0.1774</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.962 -0.013 0.975</vector3>
                     <vector3 dictRef="g:coupling.g">-0.343 -0.005 0.348</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.321 -0.004 0.325</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">-0.0666 0.075 0.995 -0.4621 0.8815 -0.0974 0.8843 0.4662 0.0241</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -1.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.081 -0.016 0.097</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.006 0.035</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.005 0.032</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">0.0523 -0.0494 0.9974 -0.6437 0.762 0.0714 0.7635 0.6457 -0.0081</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.246 -0.188 0.434</vector3>
                     <vector3 dictRef="g:coupling.g">-0.088 -0.067 0.155</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.082 -0.063 0.145</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</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">-0.3139 0.9131 -0.2603 -0.5428 0.0524 0.8383 0.779 0.4044 0.4792</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 1.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.071 0.009 0.062</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 0.003 0.022</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.024 0.003 0.021</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</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">-0.1386 -0.3851 0.9124 -0.352 0.8803 0.3181 0.9257 0.2771 0.2575</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -3.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.362 -0.158 0.52</vector3>
                     <vector3 dictRef="g:coupling.g">-0.129 -0.057 0.186</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.121 -0.053 0.174</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</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">0.0493 -0.1484 0.9877 -0.499 0.853 0.1531 0.8652 0.5004 0.0319</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.135 -0.091 0.227</vector3>
                     <vector3 dictRef="g:coupling.g">-0.048 -0.033 0.081</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.03 0.076</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</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">PT31260.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-06-27T13:11:09.000</scalar>
               </property>
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                     <module cmlx:templateRef="l601.state">
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               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="1281">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="1280">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="118">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
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                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a61"/>
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                     </module>
                  </list>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
