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        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"
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         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Jun-2023</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">64</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">64</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311G(d)</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UPBE1PBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311G(d)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">upbe1pbe/6-311G(d)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfinput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">IOP(6/7=3)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfoldprint</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=no</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=tight</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=(read)</scalar>
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               <property dictRef="cml:molmass">
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                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
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                        inline="InChI=1S/C38H22N4/c39-23-31-29-21-33(35(25-13-5-1-6-14-25)26-15-7-2-8-16-26)41-37(29)32(24-40)30-22-34(42-38(30)31)36(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-22H">
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               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/g2rsantiago/Gau-30418.inp" -scrdir="/scratch/g2rsantiago/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=/home/g2rsantiago/PENTALENE/molecule_calcs/01_C/PROTECTED_COUPLERS/diazapen</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">int=/scratch/g2rsantiago/c01_S_sp.int</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">scr=/scratch/g2rsantiago/c01_S_sp.scr</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">rwf=/scratch/g2rsantiago/c01_S_sp.rwf</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">d2e=/scratch/g2rsantiago/c01_S_sp.d2e</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nproc=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=./sing_go.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=./sing_sp.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p upbe1pbe/6-311G(d) nosymm gfinput IOP(6/7=3) gfoldprint pop=no scf=</scalar>
                     <list cmlx:templateRef="control">
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                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=1,11=2,16=1,24=11,25=1,30=1,74=-13,116=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=2,32=2,38=6/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,8=2,9=2,10=2,22=-1,28=1,31=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
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               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">prusses</scalar>
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                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="64">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</array>
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="64">12 14 12 12 12 12 12 12 12 12 14 12 1 1 12 12 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <array cmlx:templateRef="nucspn"
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                            dictRef="x:x"
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                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe)</scalar>
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               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <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>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">64</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= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX=  0.250000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.750000  0.750000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4</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="11">PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 822 RedAO= T EigKep= 6.21D-05 NBF= 822</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 822 1.00D-06 EigRej= -1.00D+00 NBFU= 822</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.649236"
                                 y3="-0.028874"
                                 z3="0.022081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.443948"
                                 y3="1.096236"
                                 z3="0.143348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.460866"
                                 y3="-1.211942"
                                 z3="-0.124732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.693853"
                                 y3="0.667247"
                                 z3="0.088419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.772294"
                                 y3="-0.78726"
                                 z3="-0.083812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.8619"
                                 y3="1.458094"
                                 z3="0.174651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.012215"
                                 y3="-1.458094"
                                 z3="-0.174651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="6.101821"
                                 y3="0.78726"
                                 z3="0.083812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.180262"
                                 y3="-0.667247"
                                 z3="-0.088419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="7.413249"
                                 y3="1.211942"
                                 z3="0.124732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="7.430167"
                                 y3="-1.096236"
                                 z3="-0.143348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="8.224878"
                                 y3="0.028874"
                                 z3="-0.022081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.109946"
                                 y3="-2.221616"
                                 z3="-0.282542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="7.764168"
                                 y3="2.221616"
                                 z3="0.282542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.797114"
                                 y3="2.863903"
                                 z3="0.326648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.077001"
                                 y3="-2.863903"
                                 z3="-0.326648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="4.79017"
                                 y3="4.014224"
                                 z3="0.443077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="5.083945"
                                 y3="-4.014224"
                                 z3="-0.443076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.255456"
                                 y3="0.025911"
                                 z3="0.025905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="9.618658"
                                 y3="-0.025911"
                                 z3="-0.025905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.492129"
                                 y3="1.278725"
                                 z3="-0.047084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.507835"
                                 y3="-1.230832"
                                 z3="0.112529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="10.381949"
                                 y3="1.230832"
                                 z3="-0.112529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="10.366244"
                                 y3="-1.278725"
                                 z3="0.047084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.002528"
                                 y3="2.411689"
                                 z3="-0.72046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.754825"
                                 y3="1.366838"
                                 z3="0.567213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.198307"
                                 y3="-2.205806"
                                 z3="1.069988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.572181"
                                 y3="-1.471193"
                                 z3="-0.767837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="10.072422"
                                 y3="2.205806"
                                 z3="-1.069988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="11.446296"
                                 y3="1.471193"
                                 z3="0.767837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="9.876643"
                                 y3="-2.411689"
                                 z3="0.72046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="11.62894"
                                 y3="-1.366837"
                                 z3="-0.567214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-0.74729"
                                 y3="3.578045"
                                 z3="-0.771566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-2.488141"
                                 y3="2.541021"
                                 z3="0.525667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-0.921715"
                                 y3="-3.388634"
                                 z3="1.135392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-2.280911"
                                 y3="-2.661305"
                                 z3="-0.71195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="10.79583"
                                 y3="3.388634"
                                 z3="-1.135392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="12.155026"
                                 y3="2.661305"
                                 z3="0.71195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="10.621405"
                                 y3="-3.578045"
                                 z3="0.771565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="12.362256"
                                 y3="-2.541021"
                                 z3="-0.525667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.354124"
                                 y3="4.439109"
                                 z3="-1.302631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.451598"
                                 y3="2.591655"
                                 z3="1.023182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.676184"
                                 y3="-4.127634"
                                 z3="1.891549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.088586"
                                 y3="-2.840078"
                                 z3="-1.41484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="10.550299"
                                 y3="4.127634"
                                 z3="-1.891549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="12.962701"
                                 y3="2.840078"
                                 z3="1.41484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="10.228239"
                                 y3="-4.439109"
                                 z3="1.30263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="13.325713"
                                 y3="-2.591655"
                                 z3="-1.023182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a49"
                                 x3="-1.988887"
                                 y3="3.650942"
                                 z3="-0.147745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a50"
                                 x3="-1.959088"
                                 y3="-3.623251"
                                 z3="0.240424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="11.833203"
                                 y3="3.623251"
                                 z3="-0.240423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a52"
                                 x3="11.863002"
                                 y3="-3.650942"
                                 z3="0.147745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.565134"
                                 y3="4.570308"
                                 z3="-0.186405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.519916"
                                 y3="-4.551439"
                                 z3="0.28831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="12.39403"
                                 y3="4.551439"
                                 z3="-0.288309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="12.439249"
                                 y3="-4.570308"
                                 z3="0.186405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="0.964782"
                                 y3="2.367197"
                                 z3="-1.201587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-2.145493"
                                 y3="0.509317"
                                 z3="1.104406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="0.596585"
                                 y3="-2.01517"
                                 z3="1.783813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-1.823438"
                                 y3="-0.722383"
                                 z3="-1.512089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="9.27753"
                                 y3="2.01517"
                                 z3="-1.783813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a62"
                                 x3="11.697553"
                                 y3="0.722383"
                                 z3="1.512089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a63"
                                 x3="8.909333"
                                 y3="-2.367198"
                                 z3="1.201586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a64"
                                 x3="12.019608"
                                 y3="-0.509316"
                                 z3="-1.104406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C38H22N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">512.4333999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C38H22N4/c39-23-31-29-21-33(35(25-13-5-1-6-14-25)26-15-7-2-8-16-26)41-37(29)32(24-40)30-22-34(42-38(30)31)36(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:49,50,51,52,33,34,35,36,37,38,39,40,25,26,27,28,29,30,31,32,3,10,16,15,21,22,23,24,5,8,7,6,1,12,19,20,4,9,18,17,2,11/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22)(23,24)(25,26,27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.1,40.1,41.2,42.2/rA:64C3N2C3C3C3C3C3C3C3C3N2C3HHC2C2N1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s7s8;s8;s9;s10s11;s3;s10;s6;s7;s15;s16;s1;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s33s34;s35s36;s37s38;s39s40;s49;s50;s51;s52;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1601800 0.0376137 0.0310867</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= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 785 791 791 792 792 MxSgAt= 64 MxSgA2= 64.</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">-1678.56791632307</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1678.56866664345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000750320376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1678.56863372451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000032918938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1678.56871886420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085139691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1678.56872373463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004870430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1678.56872631580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002581166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1678.56872853816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002222359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1678.56872997083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001432678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1678.56873040980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000438969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1678.56873045971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1678.56873047784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1678.56873048926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1678.56873049402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1678.56873049554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1678.56873049589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1678.56873049592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-1678.56873050</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">0.9811</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.672432052436e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.205832885523e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.628603675040e+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">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=     2273718 IEndB=     2273718 NGot=    33554432 MDV=    32044715</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    32044715 LenY=    31297355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.9811</scalar>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="822">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822</array>
                     <array dataType="xsd:string" dictRef="x:label" size="822">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="822">-14.374929 -14.374387 -14.371263 -14.369977 -10.284938 -10.283207 -10.281543 -10.276999 -10.275290 -10.274475 -10.272302 -10.271825 -10.260084 -10.259796 -10.255633 -10.255500 -10.254964 -10.254728 -10.254103 -10.253385 -10.247722 -10.247636 -10.247427 -10.247317 -10.246780 -10.246765 -10.246510 -10.244212 -10.244073 -10.243957 -10.243854 -10.243266 -10.243027 -10.242940 -10.242689 -10.241691 -10.237976 -10.237868 -10.237813 -10.237550 -10.235129 -10.234954 -1.007245 -0.997386 -0.934560 -0.929639 -0.920284 -0.919000 -0.900255 -0.899842 -0.877953 -0.855008 -0.846662 -0.843786 -0.801104 -0.794123 -0.791313 -0.790852 -0.788640 -0.784260 -0.783516 -0.767423 -0.757349 -0.740980 -0.694626 -0.688565 -0.656669 -0.650837 -0.648511 -0.646341 -0.636865 -0.634740 -0.630245 -0.613637 -0.610027 -0.585337 -0.581660 -0.571148 -0.561543 -0.557341 -0.554643 -0.535182 -0.529952 -0.522678 -0.508304 -0.497802 -0.494830 -0.489611 -0.487961 -0.485850 -0.481764 -0.474434 -0.467704 -0.465147 -0.461105 -0.455771 -0.455204 -0.449601 -0.448478 -0.447254 -0.443077 -0.433154 -0.431063 -0.426611 -0.419196 -0.414352 -0.404175 -0.400097 -0.399988 -0.398673 -0.394845 -0.388067 -0.386851 -0.378439 -0.378005 -0.376081 -0.375694 -0.372983 -0.370509 -0.368032 -0.364027 -0.363503 -0.344984 -0.343402 -0.333553 -0.318626 -0.309160 -0.297077 -0.291997 -0.291095 -0.288883 -0.287772 -0.282941 -0.281917 -0.275043 -0.273591 -0.268757 -0.245892 -0.207116 -0.139702 -0.103478 -0.055169 -0.028198 -0.027592 -0.025132 -0.024391 -0.006881 -0.006059 0.002518 0.003996 0.042870 0.045136 0.046089 0.048915 0.052886 0.056761 0.056820 0.060385 0.079725 0.080666 0.081478 0.087448 0.087842 0.090567 0.092916 0.093597 0.106095 0.106615 0.111045 0.112400 0.123103 0.123520 0.131167 0.131316 0.131950 0.134305 0.138349 0.138502 0.143538 0.146974 0.152393 0.156999 0.168607 0.175406 0.181823 0.191829 0.216825 0.219869 0.222745 0.230844 0.237915 0.240750 0.246472 0.248210 0.253350 0.263409 0.267090 0.269077 0.269252 0.273234 0.274275 0.276193 0.280429 0.281109 0.285901 0.287761 0.288159 0.290988 0.296801 0.300424 0.301378 0.310272 0.313958 0.331705 0.333791 0.340398 0.349997 0.350873 0.353830 0.357780 0.360480 0.363644 0.365167 0.370500 0.373157 0.378645 0.383173 0.387571 0.390817 0.392034 0.396069 0.397385 0.399434 0.404102 0.404683 0.405080 0.410307 0.416420 0.417156 0.418310 0.419775 0.422409 0.423615 0.426092 0.427431 0.429573 0.432268 0.433493 0.436877 0.437215 0.438377 0.440756 0.442721 0.444655 0.447374 0.447645 0.452739 0.454505 0.455502 0.458554 0.463009 0.463264 0.467287 0.468533 0.473356 0.477769 0.479756 0.487599 0.492311 0.497338 0.499418 0.504384 0.508103 0.515977 0.517069 0.521315 0.526940 0.530802 0.543570 0.543723 0.545506 0.547915 0.549840 0.563206 0.563589 0.565155 0.569074 0.575349 0.576449 0.576556 0.579180 0.581074 0.587606 0.592923 0.594715 0.597002 0.600178 0.602034 0.603467 0.604449 0.608348 0.609944 0.611202 0.612417 0.616873 0.618392 0.619324 0.620458 0.624518 0.627377 0.629404 0.632211 0.633129 0.644195 0.645665 0.653376 0.655820 0.657699 0.660836 0.664795 0.666978 0.672181 0.672743 0.680761 0.681743 0.685549 0.696872 0.700496 0.703927 0.706531 0.711449 0.713389 0.718506 0.732382 0.733363 0.744388 0.750765 0.751078 0.752612 0.753149 0.758203 0.763508 0.768294 0.769286 0.779106 0.781329 0.782312 0.790609 0.791170 0.795034 0.803005 0.806105 0.808867 0.810864 0.818119 0.825251 0.826414 0.831325 0.832209 0.837059 0.851544 0.852513 0.855426 0.859591 0.861998 0.868146 0.871961 0.873162 0.880574 0.884463 0.888938 0.889548 0.891760 0.902111 0.906198 0.908346 0.914261 0.923360 0.936883 0.937178 0.940058 0.942789 0.949856 0.951293 0.955002 0.960428 0.971926 0.975872 0.986212 0.996506 0.999436 1.014716 1.018269 1.023358 1.023891 1.024938 1.026861 1.038521 1.045280 1.046581 1.053871 1.058616 1.066535 1.070738 1.073600 1.075984 1.077655 1.083916 1.087679 1.095098 1.103681 1.109619 1.114128 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2.307455 2.265926 2.253032 2.622420 2.360348 2.367593 2.331980 2.390459 2.440945 2.281273 2.438983 2.441012 2.512275 2.338854 2.468348 2.329738 2.335440 2.434287 2.360468 2.672013 2.347586 2.665406 2.548803 3.052586 2.763784 2.427702 2.408588 2.416012 2.439214 2.674265 2.482305 2.566063 2.765965 2.644539 2.820335 2.729864 2.634550 2.627002 2.648949 2.615900 2.653750 2.652442 2.665200 2.620975 2.706557 2.683422 2.704080 2.807725 2.776941 2.711314 2.701072 2.751866 2.884478 2.941165 2.864709 2.844558 2.986232 2.864058 2.903446 2.950792 2.974892 2.956989 3.034571 3.005837 3.126122 2.911345 2.935679 3.056741 3.028495 2.964148 2.944274 3.036151 3.027804 3.012664 3.055524 2.945467 3.302481 2.939046 2.891828 2.902749 3.111576 3.024060 2.953347 3.049387 3.057007 3.066519 3.121838 3.064480 3.091707 3.062511 3.215024 3.053936 3.157379 3.126345 3.264962 3.204461 3.259572 3.140940 3.314027 3.157316 3.144336 3.257208 3.283976 3.323395 3.290354 3.328131 3.387533 3.279341 3.433306 3.463486 3.383820 3.430355 3.294264 3.356550 3.354572 3.388659 3.358521 3.433596 3.428769 3.391834 3.487680 3.391243 3.728000 3.611639 3.678031 3.455161 3.473690 3.546746 3.531535 3.616864 3.337730 3.530596 3.600944 3.604445 3.517581 3.479612 3.607412 3.762203 3.773557 3.583923 3.874745 3.761884 3.820163 3.817040 4.017857 4.058214 3.913177 3.944845 3.915244 3.990739 3.975960 4.004464 3.977500 4.254265 4.294374 4.318158 4.413536 4.183757 4.079155 4.381330 4.084710 4.091187 4.276098 3.899762 4.615969 4.340097 3.785096 4.151278 4.139451 4.467014 3.878706 4.051833 4.216076 4.296610 4.332102 4.166890 4.338902 4.352777 4.478931 4.694651 4.581621 4.615114 4.266225 4.244918 4.539777 4.223982 4.183678 4.562204 5.268878 6.138242 6.138548 6.008439 6.211534 5.135333 5.275985 4.731056 4.682364 4.460098 4.441175 4.509507 4.576618 5.817492 5.634545 5.503718 5.803920 5.598282 5.522662 5.691996 5.469794 5.425790 5.304007 5.152887 5.378614 5.305784 5.387489 5.359761 5.344324 5.500744 5.765148 5.559065 5.958988 5.359603 5.413402 5.580362 5.652687 5.355475 5.331626 6.160162 6.001767 5.522872 5.939515 5.828832 6.080829 6.181240 5.417242 5.756918 5.904523 5.906703 5.988706 5.381219 5.389274 5.680432 6.143985 6.182032 5.696714 5.989688 6.092185 5.980249 6.135869 5.994363 6.408520 6.386900 6.403913 6.469339 6.407361 6.086510 6.650301 6.491247 6.691232 6.596696 6.607190 6.438131 6.918530 7.036369 6.979895 6.992455 6.951822 7.077198 6.894515 6.895156 6.675839 6.868261 6.695321 6.731848 6.987442 6.893565 6.862368 6.757292 6.671637 6.672541 6.671386 6.760228 6.747107 6.768808 6.886139 6.791234 6.868430 6.892248 6.913623 6.416372 6.871444 6.570140 6.677503 7.176363 6.435331 6.237036 6.859469 6.325237 6.729897 6.703465 7.032121 7.047291 7.305515 7.307028 7.050480 7.076907 7.095304 7.090101 6.971820 7.002520 6.618961 6.616956 7.252578 7.262480 7.393325 7.537407 8.337344 7.845266 8.187009 7.904388 8.554952 8.588864 8.135042 8.359353 8.023350 8.552693 7.852006 7.614598 7.795049 7.544474 7.509142 7.968179 7.841418 7.934303 8.165375 8.063620 7.708383 8.333028 9.071276 8.803830 8.554694 8.381472 8.261595 7.829201 7.829375 7.834603 7.834772 8.094496 9.537954 9.568314 60.106677 60.110053 60.140225 60.140395 60.199249 60.261856 60.311397 60.307457 60.324143 60.324305 60.329579 60.329998 60.335953 60.344758 60.336993 60.348442 60.356749 60.349702 60.356805 60.349372 60.367550 60.382194 60.377395 60.392805 60.394507 60.394667 60.409294 60.397257 60.399631 60.405877 60.412961 60.412565 60.408981 60.408939 60.407968 60.407923 60.736081 60.736738 89.010485 89.011770 89.023087 89.024244</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.672432052436D+03</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="64">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="64">C N C C C C C C C C N C H H C C N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H C C C C H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="64">13 14 13 13 13 13 13 13 13 13 14 13 1 1 13 13 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="64">-0.00305 0.02274 -0.02089 -0.02866 0.02915 0.02972 -0.02972 -0.02915 0.02866 0.02089 -0.02274 0.00305 0.00516 -0.00516 -0.02608 0.02608 0.00591 -0.00591 0.00797 -0.00797 -0.00451 -0.00517 0.00517 0.00451 0.00016 0.00250 0.00654 0.00359 -0.00654 -0.00359 -0.00016 -0.00250 -0.00203 -0.00163 -0.00051 -0.00111 0.00051 0.00111 0.00203 0.00163 0.00023 0.00020 0.00010 0.00019 -0.00010 -0.00019 -0.00023 -0.00020 0.00163 0.00131 -0.00131 -0.00163 -0.00035 -0.00028 0.00028 0.00035 -0.00020 -0.00031 -0.00043 -0.00030 0.00043 0.00030 0.00020 0.00031</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="64">-1.71716 3.67340 -11.74255 -16.10949 16.38505 16.70418 -16.70417 -16.38504 16.10948 11.74253 -3.67339 1.71716 11.52205 -11.52204 -14.65980 14.65979 0.95447 -0.95447 4.47941 -4.47943 -2.53437 -2.90397 2.90398 2.53438 0.09067 1.40579 3.67437 2.01720 -3.67438 -2.01721 -0.09067 -1.40579 -1.14329 -0.91607 -0.28608 -0.62357 0.28608 0.62357 1.14329 0.91608 0.51192 0.44150 0.23259 0.41513 -0.23259 -0.41513 -0.51192 -0.44150 0.91633 0.73761 -0.73761 -0.91633 -0.78622 -0.62505 0.62505 0.78622 -0.44340 -0.69080 -0.96140 -0.66508 0.96140 0.66509 0.44340 0.69080</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="64">-0.61272 1.31076 -4.19003 -5.74827 5.84659 5.96047 -5.96046 -5.84659 5.74826 4.19003 -1.31076 0.61272 4.11135 -4.11135 -5.23098 5.23098 0.34058 -0.34058 1.59837 -1.59837 -0.90433 -1.03621 1.03621 0.90433 0.03236 0.50162 1.31111 0.71979 -1.31111 -0.71979 -0.03235 -0.50162 -0.40795 -0.32688 -0.10208 -0.22250 0.10208 0.22251 0.40795 0.32688 0.18267 0.15754 0.08299 0.14813 -0.08299 -0.14813 -0.18267 -0.15754 0.32697 0.26320 -0.26320 -0.32697 -0.28054 -0.22303 0.22303 0.28054 -0.15822 -0.24649 -0.34305 -0.23732 0.34305 0.23732 0.15821 0.24649</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="64">-0.57278 1.22532 -3.91689 -5.37355 5.46546 5.57191 -5.57191 -5.46546 5.37355 3.91689 -1.22531 0.57278 3.84334 -3.84334 -4.88998 4.88998 0.31838 -0.31838 1.49417 -1.49418 -0.84538 -0.96866 0.96866 0.84538 0.03025 0.46892 1.22564 0.67287 -1.22564 -0.67287 -0.03025 -0.46892 -0.38136 -0.30557 -0.09543 -0.20800 0.09543 0.20800 0.38136 0.30557 0.17076 0.14727 0.07758 0.13847 -0.07758 -0.13847 -0.17076 -0.14727 0.30566 0.24604 -0.24604 -0.30566 -0.26226 -0.20849 0.20849 0.26226 -0.14790 -0.23043 -0.32069 -0.22185 0.32069 0.22185 0.14790 0.23043</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="64">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="64">0.019755 -0.252635 0.188743 0.089086 -0.072701 -0.224008 0.224008 0.072701 -0.089086 -0.188743 0.252635 -0.019756 0.015449 -0.015449 -0.000887 0.000887 -0.121894 0.121894 -0.063893 0.063893 0.002521 -0.003314 0.003314 -0.002521 0.008874 0.004284 -0.009275 0.010452 0.009275 -0.010452 -0.008874 -0.004284 0.003177 0.002461 -0.002462 -0.002634 0.002462 0.002634 -0.003177 -0.002461 0.000696 -0.000086 -0.000428 -0.000526 0.000428 0.000526 -0.000696 0.000086 -0.007942 0.003077 -0.003077 0.007942 -0.000207 -0.000330 0.000330 0.000207 0.001859 0.000205 -0.000865 -0.000456 0.000865 0.000456 -0.001859 -0.000205</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="64">0.016658 -0.246226 0.177461 0.054713 -0.039394 -0.223189 0.223189 0.039394 -0.054713 -0.177461 0.246226 -0.016658 -0.016944 0.016944 0.064976 -0.064976 -0.172473 0.172473 -0.061127 0.061128 0.003067 0.004191 -0.004191 -0.003067 -0.006990 -0.009117 0.008394 -0.006642 -0.008394 0.006642 0.006990 0.009117 0.003384 0.003799 0.004177 0.003803 -0.004177 -0.003803 -0.003384 -0.003799 -0.000231 0.000361 0.000341 0.000692 -0.000341 -0.000692 0.000231 -0.000361 -0.008622 -0.004459 0.004459 0.008622 0.000797 0.001073 -0.001073 -0.000797 -0.002311 0.000026 0.001803 0.000240 -0.001803 -0.000240 0.002311 -0.000026</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="64">-0.036413 0.498861 -0.366204 -0.143799 0.112095 0.447197 -0.447197 -0.112095 0.143799 0.366204 -0.498861 0.036413 0.001496 -0.001496 -0.064089 0.064089 0.294367 -0.294367 0.125021 -0.125021 -0.005588 -0.000877 0.000877 0.005588 -0.001884 0.004833 0.000881 -0.003810 -0.000881 0.003810 0.001884 -0.004833 -0.006560 -0.006260 -0.001715 -0.001168 0.001715 0.001168 0.006560 0.006260 -0.000464 -0.000275 0.000087 -0.000166 -0.000087 0.000166 0.000464 0.000275 0.016564 0.001382 -0.001382 -0.016564 -0.000591 -0.000744 0.000744 0.000591 0.000452 -0.000231 -0.000938 0.000216 0.000938 -0.000216 -0.000452 0.000231</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="64">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="64">0.015689 0.003696 0.002351 0.000081 0.003348 -0.001134 0.001134 -0.003348 -0.000081 -0.002351 -0.003696 -0.015689 -0.014927 0.014927 -0.002008 0.002008 -0.000424 0.000424 0.004143 -0.004143 -0.002380 0.007440 -0.007440 0.002380 0.012158 0.006259 -0.008240 -0.007198 0.008240 0.007198 -0.012158 -0.006259 -0.002798 -0.002521 0.003192 0.004312 -0.003192 -0.004312 0.002798 0.002521 -0.000699 -0.000046 -0.000046 0.000334 0.000046 -0.000334 0.000699 0.000046 0.003364 -0.007435 0.007435 -0.003364 -0.001434 0.000753 -0.000753 0.001434 -0.001435 0.001295 -0.001323 0.000123 0.001323 -0.000123 0.001435 -0.001295</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="64">0.000329 -0.002484 -0.005041 -0.000383 0.001170 0.005829 -0.005829 -0.001170 0.000383 0.005041 0.002484 -0.000329 -0.003161 0.003161 -0.000937 0.000937 0.004846 -0.004846 -0.001447 0.001447 -0.006535 0.009106 -0.009106 0.006535 0.017742 0.014781 -0.007994 -0.011116 0.007994 0.011116 -0.017742 -0.014781 -0.005987 -0.005519 0.005714 0.006140 -0.005714 -0.006140 0.005987 0.005519 0.000120 -0.000023 0.000627 -0.000143 -0.000627 0.000143 -0.000120 0.000023 0.011493 -0.012424 0.012424 -0.011493 0.000650 -0.000429 0.000429 -0.000650 0.000305 -0.000455 0.003642 0.000578 -0.003642 -0.000578 -0.000305 0.000455</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="64">0.003473 -0.137883 0.096268 0.022860 -0.018041 -0.075980 0.075980 0.018041 -0.022860 -0.096268 0.137882 -0.003473 -0.003852 0.003852 0.013929 -0.013929 -0.046321 0.046320 0.014437 -0.014437 -0.004640 -0.006265 0.006265 0.004640 0.007127 0.006592 0.011139 0.005059 -0.011139 -0.005059 -0.007128 -0.006592 -0.004438 -0.004549 -0.002516 -0.003528 0.002516 0.003528 0.004438 0.004549 -0.000053 -0.000279 0.000295 -0.000195 -0.000295 0.000195 0.000053 0.000279 0.010180 0.006992 -0.006992 -0.010180 0.000187 0.000318 -0.000318 -0.000187 -0.000776 -0.000875 -0.000479 -0.000582 0.000479 0.000582 0.000776 0.000875</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">0.0134 -0.0689 0.9975 -0.6739 0.7364 0.0599 0.7387 0.673 0.0366</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0366 0.0026 0.0341</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.918 0.347 4.571</vector3>
                     <vector3 dictRef="g:coupling.g">-1.755 0.124 1.631</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.64 0.116 1.525</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1676 0.9705 0.1732 0.9858 0.1643 0.0334 -0.004 -0.1763 0.9843</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2715 -0.2521 0.5236</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.47 -9.723 20.193</vector3>
                     <vector3 dictRef="g:coupling.g">-3.736 -3.469 7.205</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.492 -3.243 6.736</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</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">0.0094 -0.1694 0.9855 0.9674 -0.2479 -0.0518 0.2531 0.9539 0.1615</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3828 0.1884 0.1944</vector3>
                     <vector3 dictRef="g:coupling.mhz">-51.368 25.283 26.085</vector3>
                     <vector3 dictRef="g:coupling.g">-18.329 9.022 9.308</vector3>
                     <vector3 dictRef="g:coupling.ten">-17.134 8.433 8.701</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">0.0017 -0.1129 0.9936 -0.0012 0.9936 0.1129 1.0 0.0014 -0.0015</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1464 0.0573 0.0891</vector3>
                     <vector3 dictRef="g:coupling.mhz">-19.645 7.691 11.955</vector3>
                     <vector3 dictRef="g:coupling.g">-7.01 2.744 4.266</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.553 2.565 3.988</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.994 -0.1078 -0.0168 0.109 0.9873 0.1154 0.0041 -0.1166 0.9932</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0731 -0.0411 0.1142</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.807 -5.52 15.327</vector3>
                     <vector3 dictRef="g:coupling.g">-3.499 -1.97 5.469</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.271 -1.841 5.112</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0623 0.9919 0.1105 0.998 -0.0609 -0.0156 0.0087 -0.1112 0.9938</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2317 -0.224 0.4558</vector3>
                     <vector3 dictRef="g:coupling.mhz">-31.095 -30.063 61.158</vector3>
                     <vector3 dictRef="g:coupling.g">-11.095 -10.727 21.823</vector3>
                     <vector3 dictRef="g:coupling.ten">-10.372 -10.028 20.4</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0087 -0.1112 0.9938 0.998 -0.0609 -0.0156 0.0623 0.9919 0.1105</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4558 0.224 0.2317</vector3>
                     <vector3 dictRef="g:coupling.mhz">-61.158 30.063 31.095</vector3>
                     <vector3 dictRef="g:coupling.g">-21.823 10.727 11.095</vector3>
                     <vector3 dictRef="g:coupling.ten">-20.4 10.028 10.372</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">0.0041 -0.1166 0.9932 0.109 0.9873 0.1154 0.994 -0.1078 -0.0168</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1142 0.0411 0.0731</vector3>
                     <vector3 dictRef="g:coupling.mhz">-15.327 5.52 9.807</vector3>
                     <vector3 dictRef="g:coupling.g">-5.469 1.97 3.499</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.112 1.841 3.271</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0014 -0.0015 -0.0012 0.9936 0.1129 0.0017 -0.1129 0.9936</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0891 -0.0573 0.1464</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.955 -7.691 19.645</vector3>
                     <vector3 dictRef="g:coupling.g">-4.266 -2.744 7.01</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.988 -2.565 6.553</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2531 0.9539 0.1615 0.9674 -0.2479 -0.0518 0.0094 -0.1694 0.9855</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1944 -0.1884 0.3828</vector3>
                     <vector3 dictRef="g:coupling.mhz">-26.085 -25.283 51.368</vector3>
                     <vector3 dictRef="g:coupling.g">-9.308 -9.022 18.329</vector3>
                     <vector3 dictRef="g:coupling.ten">-8.701 -8.433 17.134</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.004 -0.1763 0.9843 0.9858 0.1643 0.0334 -0.1676 0.9705 0.1732</matrix>
                     <vector3 dictRef="g:coupling.au">-0.5236 0.2521 0.2715</vector3>
                     <vector3 dictRef="g:coupling.mhz">-20.193 9.723 10.47</vector3>
                     <vector3 dictRef="g:coupling.g">-7.205 3.469 3.736</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.736 3.243 3.492</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</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">0.7387 0.673 0.0366 -0.6739 0.7364 0.0599 0.0134 -0.0689 0.9975</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0341 -0.0026 0.0366</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.571 -0.347 4.918</vector3>
                     <vector3 dictRef="g:coupling.g">-1.631 -0.124 1.755</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.525 -0.116 1.64</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3634 0.913 0.1854 0.0067 -0.2016 0.9795 0.9316 -0.3547 -0.0793</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0237 0.0023 0.0214</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.628 1.21 11.418</vector3>
                     <vector3 dictRef="g:coupling.g">-4.506 0.432 4.074</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.212 0.403 3.809</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">0.9316 -0.3547 -0.0793 0.0067 -0.2016 0.9795 0.3634 0.913 0.1854</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0214 -0.0023 0.0237</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.418 -1.21 12.628</vector3>
                     <vector3 dictRef="g:coupling.g">-4.074 -0.432 4.506</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.809 -0.403 4.212</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">0.0111 -0.1059 0.9943 0.9995 0.0321 -0.0077 -0.0311 0.9939 0.1062</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0656 -9.0E-4 0.0665</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.801 -0.127 8.927</vector3>
                     <vector3 dictRef="g:coupling.g">-3.14 -0.045 3.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.936 -0.042 2.978</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">-0.0311 0.9939 0.1062 0.9995 0.0321 -0.0077 0.0111 -0.1059 0.9943</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0665 9.0E-4 0.0656</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.927 0.127 8.801</vector3>
                     <vector3 dictRef="g:coupling.g">-3.185 0.045 3.14</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.978 0.042 2.936</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">-9.0E-4 0.9952 0.0978 0.9999 0.0021 -0.0114 0.0116 -0.0978 0.9951</matrix>
                     <vector3 dictRef="g:coupling.au">-0.177 -0.122 0.299</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.827 -4.703 11.531</vector3>
                     <vector3 dictRef="g:coupling.g">-2.436 -1.678 4.114</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.277 -1.569 3.846</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</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">0.0116 -0.0978 0.9951 0.9999 0.0021 -0.0114 -9.0E-4 0.9952 0.0978</matrix>
                     <vector3 dictRef="g:coupling.au">-0.299 0.122 0.177</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.531 4.703 6.827</vector3>
                     <vector3 dictRef="g:coupling.g">-4.114 1.678 2.436</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.846 1.569 2.277</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</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">0.772 -0.6334 0.0533 0.6356 0.77 -0.0555 -0.0059 0.0767 0.997</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0674 -0.0587 0.1261</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.043 -7.883 16.927</vector3>
                     <vector3 dictRef="g:coupling.g">-3.227 -2.813 6.04</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.017 -2.63 5.646</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0059 0.0767 0.997 0.6356 0.77 -0.0555 0.772 -0.6334 0.0533</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1261 0.0587 0.0674</vector3>
                     <vector3 dictRef="g:coupling.mhz">-16.927 7.883 9.043</vector3>
                     <vector3 dictRef="g:coupling.g">-6.04 2.813 3.227</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.646 2.63 3.017</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4533 0.3445 0.8221 -0.2855 0.9298 -0.2322 0.8444 0.1294 -0.5199</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0111 0.005 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.494 0.665 0.829</vector3>
                     <vector3 dictRef="g:coupling.g">-0.533 0.237 0.296</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.498 0.222 0.277</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6801 -0.4344 -0.5905 0.6233 -0.0814 0.7777 0.3859 0.897 -0.2154</matrix>
                     <vector3 dictRef="g:coupling.au">-0.016 0.0071 0.0089</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.143 0.95 1.194</vector3>
                     <vector3 dictRef="g:coupling.g">-0.765 0.339 0.426</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.715 0.317 0.398</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3859 0.897 -0.2154 0.6233 -0.0814 0.7777 0.6801 -0.4344 -0.5905</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0089 -0.0071 0.016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.194 -0.95 2.143</vector3>
                     <vector3 dictRef="g:coupling.g">-0.426 -0.339 0.765</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.398 -0.317 0.715</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8444 0.1294 -0.5199 -0.2855 0.9298 -0.2322 0.4533 0.3445 0.8221</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0062 -0.005 0.0111</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.829 -0.665 1.494</vector3>
                     <vector3 dictRef="g:coupling.g">-0.296 -0.237 0.533</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.277 -0.222 0.498</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6581 -0.3929 -0.6423 -0.0281 0.8397 -0.5424 0.7524 0.3749 0.5415</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0157 -0.012 0.0277</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.107 -1.61 3.717</vector3>
                     <vector3 dictRef="g:coupling.g">-0.752 -0.575 1.326</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.703 -0.537 1.24</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</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">-0.1294 0.9558 -0.2641 0.7296 -0.0886 -0.6781 0.6715 0.2804 0.6859</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0118 -0.0102 0.022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.581 -1.37 2.952</vector3>
                     <vector3 dictRef="g:coupling.g">-0.564 -0.489 1.053</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.528 -0.457 0.985</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">0.9124 0.1459 0.3824 -0.2034 -0.6492 0.733 -0.3552 0.7465 0.5626</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0139 -0.0068 0.0207</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.871 -0.908 2.779</vector3>
                     <vector3 dictRef="g:coupling.g">-0.668 -0.324 0.992</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.624 -0.303 0.927</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">0.1932 -0.6143 0.7651 0.5283 0.7222 0.4464 0.8268 -0.3179 -0.4641</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0107 -0.0088 0.0195</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.433 -1.178 2.611</vector3>
                     <vector3 dictRef="g:coupling.g">-0.511 -0.42 0.932</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.478 -0.393 0.871</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">-0.3552 0.7465 0.5626 -0.2034 -0.6492 0.733 0.9124 0.1459 0.3824</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0207 0.0068 0.0139</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.779 0.908 1.871</vector3>
                     <vector3 dictRef="g:coupling.g">-0.992 0.324 0.668</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.927 0.303 0.624</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">0.8268 -0.3179 -0.4641 0.5283 0.7222 0.4464 0.1932 -0.6143 0.7651</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0195 0.0088 0.0107</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.611 1.178 1.433</vector3>
                     <vector3 dictRef="g:coupling.g">-0.932 0.42 0.511</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.871 0.393 0.478</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">0.7524 0.3749 0.5415 -0.0281 0.8397 -0.5424 0.6581 -0.3929 -0.6423</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0277 0.012 0.0157</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.717 1.61 2.107</vector3>
                     <vector3 dictRef="g:coupling.g">-1.326 0.575 0.752</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.24 0.537 0.703</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">0.6715 0.2804 0.6859 0.7296 -0.0886 -0.6781 -0.1294 0.9558 -0.2641</matrix>
                     <vector3 dictRef="g:coupling.au">-0.022 0.0102 0.0118</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.952 1.37 1.581</vector3>
                     <vector3 dictRef="g:coupling.g">-1.053 0.489 0.564</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.985 0.457 0.528</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4155 0.3355 0.8454 0.2936 0.8303 -0.4738 0.8609 -0.4451 -0.2465</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0113 0.0049 0.0063</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.512 0.661 0.85</vector3>
                     <vector3 dictRef="g:coupling.g">-0.539 0.236 0.303</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.504 0.221 0.284</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4161 0.3356 0.8451 0.7672 0.3693 -0.5244 -0.4881 0.8666 -0.1038</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0108 0.005 0.0058</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.447 0.674 0.773</vector3>
                     <vector3 dictRef="g:coupling.g">-0.516 0.24 0.276</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.483 0.225 0.258</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7032 -0.2928 -0.6478 0.6295 -0.1669 0.7588 0.3303 0.9415 -0.067</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0091 0.0036 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.215 0.48 0.735</vector3>
                     <vector3 dictRef="g:coupling.g">-0.434 0.171 0.262</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.405 0.16 0.245</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">0.6992 -0.3676 -0.6132 0.6227 -0.1083 0.775 0.3513 0.9237 -0.1531</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0103 0.0043 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.38 0.571 0.809</vector3>
                     <vector3 dictRef="g:coupling.g">-0.492 0.204 0.289</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.46 0.191 0.27</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3303 0.9415 -0.067 0.6295 -0.1669 0.7588 0.7032 -0.2928 -0.6478</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0036 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.735 -0.48 1.215</vector3>
                     <vector3 dictRef="g:coupling.g">-0.262 -0.171 0.434</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.245 -0.16 0.405</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3513 0.9237 -0.1531 0.6227 -0.1083 0.775 0.6992 -0.3676 -0.6132</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.0043 0.0103</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.809 -0.571 1.38</vector3>
                     <vector3 dictRef="g:coupling.g">-0.289 -0.204 0.492</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.27 -0.191 0.46</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8609 -0.4451 -0.2465 0.2936 0.8303 -0.4738 0.4155 0.3355 0.8454</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0063 -0.0049 0.0113</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.85 -0.661 1.512</vector3>
                     <vector3 dictRef="g:coupling.g">-0.303 -0.236 0.539</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.284 -0.221 0.504</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">-0.4881 0.8666 -0.1038 0.7672 0.3693 -0.5244 0.4161 0.3356 0.8451</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -0.005 0.0108</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.773 -0.674 1.447</vector3>
                     <vector3 dictRef="g:coupling.g">-0.276 -0.24 0.516</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.258 -0.225 0.483</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4767 0.8757 -0.0767 -0.0375 0.1074 0.9935 0.8782 -0.4708 0.0841</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.324 -0.253 0.577</vector3>
                     <vector3 dictRef="g:coupling.g">-0.116 -0.09 0.206</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.108 -0.084 0.192</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">0.1251 0.3545 0.9266 0.9901 0.0156 -0.1396 -0.0639 0.9349 -0.3491</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -1.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.206 -0.045 0.25</vector3>
                     <vector3 dictRef="g:coupling.g">-0.073 -0.016 0.089</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.069 -0.015 0.083</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">0.8039 0.1674 -0.5707 -0.4547 0.7915 -0.4084 0.3833 0.5878 0.7124</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 2.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.471 0.115 0.356</vector3>
                     <vector3 dictRef="g:coupling.g">-0.168 0.041 0.127</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.157 0.038 0.119</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9555 -0.2112 0.2058 -0.1468 0.2644 0.9532 0.2557 0.941 -0.2216</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -2.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.337 -0.106 0.442</vector3>
                     <vector3 dictRef="g:coupling.g">-0.12 -0.038 0.158</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.112 -0.035 0.148</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3833 0.5878 0.7124 -0.4547 0.7915 -0.4084 0.8039 0.1674 -0.5707</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -2.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.356 -0.115 0.471</vector3>
                     <vector3 dictRef="g:coupling.g">-0.127 -0.041 0.168</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.119 -0.038 0.157</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2557 0.941 -0.2216 -0.1468 0.2644 0.9532 0.9555 -0.2112 0.2058</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 2.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.442 0.106 0.337</vector3>
                     <vector3 dictRef="g:coupling.g">-0.158 0.038 0.12</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.148 0.035 0.112</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">0.8782 -0.4708 0.0841 -0.0375 0.1074 0.9935 0.4767 0.8757 -0.0767</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 5.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.577 0.253 0.324</vector3>
                     <vector3 dictRef="g:coupling.g">-0.206 0.09 0.116</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.192 0.084 0.108</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">-0.0639 0.9349 -0.3491 0.9901 0.0156 -0.1396 0.1251 0.3545 0.9266</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 1.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.25 0.045 0.206</vector3>
                     <vector3 dictRef="g:coupling.g">-0.089 0.016 0.073</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.083 0.015 0.069</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">0.6952 0.5511 -0.4615 -0.6304 0.7759 -0.0232 0.3453 0.307 0.8868</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0129 -0.0117 0.0246</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.732 -1.565 3.296</vector3>
                     <vector3 dictRef="g:coupling.g">-0.618 -0.558 1.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.578 -0.522 1.1</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6758 -0.022 0.7367 0.3066 0.9174 -0.2539 0.6702 -0.3975 -0.6267</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0102 -0.0089 0.0191</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.372 -1.191 2.563</vector3>
                     <vector3 dictRef="g:coupling.g">-0.49 -0.425 0.915</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.458 -0.397 0.855</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</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">0.6703 -0.3975 -0.6267 0.3066 0.9174 -0.2539 0.6758 -0.022 0.7367</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0191 0.0089 0.0102</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.563 1.191 1.372</vector3>
                     <vector3 dictRef="g:coupling.g">-0.915 0.425 0.49</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.855 0.397 0.458</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3453 0.307 0.8868 -0.6304 0.7759 -0.0232 0.6952 0.5511 -0.4615</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0246 0.0117 0.0129</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.296 1.565 1.732</vector3>
                     <vector3 dictRef="g:coupling.g">-1.176 0.558 0.618</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.1 0.522 0.578</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">0.7108 0.4619 -0.5305 0.3794 0.3833 0.8421 -0.5923 0.7998 -0.0972</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -2.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.866 -0.114 0.98</vector3>
                     <vector3 dictRef="g:coupling.g">-0.309 -0.041 0.35</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.289 -0.038 0.327</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</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">0.6054 -0.3003 0.7371 0.6969 -0.2475 -0.6731 0.3845 0.9212 0.0594</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -2.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.654 -0.098 0.751</vector3>
                     <vector3 dictRef="g:coupling.g">-0.233 -0.035 0.268</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.218 -0.033 0.251</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3845 0.9212 0.0594 0.6969 -0.2475 -0.6731 0.6054 -0.3003 0.7371</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 2.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.751 0.098 0.654</vector3>
                     <vector3 dictRef="g:coupling.g">-0.268 0.035 0.233</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.251 0.033 0.218</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5923 0.7998 -0.0972 0.3794 0.3833 0.8421 0.7108 0.4619 -0.5305</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 2.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.98 0.114 0.866</vector3>
                     <vector3 dictRef="g:coupling.g">-0.35 0.041 0.309</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.327 0.038 0.289</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">0.2725 0.9424 0.1942 -0.3092 -0.1053 0.9451 0.9111 -0.3176 0.2627</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 4.0E-4 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.539 0.234 1.306</vector3>
                     <vector3 dictRef="g:coupling.g">-0.549 0.083 0.466</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.514 0.078 0.436</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</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">-0.5258 0.7569 0.3881 0.5678 -0.0274 0.8227 0.6334 0.653 -0.4153</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -5.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.706 -0.275 0.981</vector3>
                     <vector3 dictRef="g:coupling.g">-0.252 -0.098 0.35</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.235 -0.092 0.327</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">0.712 0.095 -0.6957 0.3504 0.8106 0.4693 0.6085 -0.5779 0.5438</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 0.001 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.455 0.509 1.946</vector3>
                     <vector3 dictRef="g:coupling.g">-0.876 0.182 0.694</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.819 0.17 0.649</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7537 -0.3524 -0.5547 0.6022 0.7084 0.3682 0.2632 -0.6116 0.7461</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 0.0 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.501 0.023 0.479</vector3>
                     <vector3 dictRef="g:coupling.g">-0.179 0.008 0.171</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.167 0.008 0.16</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">0.6085 -0.5779 0.5438 0.3504 0.8106 0.4693 0.712 0.095 -0.6957</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.001 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.946 -0.509 2.455</vector3>
                     <vector3 dictRef="g:coupling.g">-0.694 -0.182 0.876</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.649 -0.17 0.819</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 cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2632 -0.6116 0.7461 0.6022 0.7084 0.3682 0.7537 -0.3524 -0.5547</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 0.0 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.479 -0.023 0.501</vector3>
                     <vector3 dictRef="g:coupling.g">-0.171 -0.008 0.179</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.16 -0.008 0.167</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</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">0.9111 -0.3176 0.2627 -0.3092 -0.1053 0.9451 0.2725 0.9424 0.1942</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -4.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.306 -0.234 1.539</vector3>
                     <vector3 dictRef="g:coupling.g">-0.466 -0.083 0.549</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.436 -0.078 0.514</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</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">PT5919.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-06-17T21:52:31.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule"/>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0000 0.0000 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0000</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-142.7247 -244.9594 -236.7818</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.4087 2.3610 -15.2398</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">65.4306 -36.8041 -28.6265 12.4087 2.3610 -15.2398</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-2113.9200 0.0000 0.0000 -1209.3787 122.5252 23.3124 -1169.0052 0.0000 0.0000 -75.2398</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-51210.9734 -8336.7622 -755.8909 1052.5136 353.0249 46.7677 -183.2512 104.3367 139.2423 -11589.0962 -11879.4725 -1478.7738 -294.0957 36.4132 99.1384</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-G9NODEN3</scalar>
                           <formula concise="C 38.0 H 22.0 N 4.0" formalCharge="0">
                              <atomArray count="38.0 22.0 4.0" elementType="C H N"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">G2RSANTIAGO</scalar>
                           <scalar dataType="xsd:date">2023-06-17T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">prusses</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=ES64L-G09RevD.01</scalar>
                           <scalar dataType="xsd:string">HF=-1678.5687305</scalar>
                           <scalar dataType="xsd:string">S2=0.981052</scalar>
                           <scalar dataType="xsd:string">S2-1=0.</scalar>
                           <scalar dataType="xsd:string">S2A=0.598881</scalar>
                           <scalar dataType="xsd:string">RMSD=7.577e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=0.0000002,0.0000007,-0.0000005</scalar>
                           <scalar dataType="xsd:string">Quadrupole=48.6460564,-27.3629677,-21.2830887,9.2255821,1.7553153,-11.3304247</scalar>
                           <scalar dataType="xsd:string">PG=CI [X(C38H22N4)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="C" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.649236</scalar>
                           <scalar dataType="xsd:string">-0.028874</scalar>
                           <scalar dataType="xsd:string">0.022081</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.443948</scalar>
                           <scalar dataType="xsd:string">1.096236</scalar>
                           <scalar dataType="xsd:string">0.143348</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.460866</scalar>
                           <scalar dataType="xsd:string">-1.211942</scalar>
                           <scalar dataType="xsd:string">-0.124732</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.693853</scalar>
                           <scalar dataType="xsd:string">0.667247</scalar>
                           <scalar dataType="xsd:string">0.088419</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.772294</scalar>
                           <scalar dataType="xsd:string">-0.78726</scalar>
                           <scalar dataType="xsd:string">-0.083812</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.8619</scalar>
                           <scalar dataType="xsd:string">1.458094</scalar>
                           <scalar dataType="xsd:string">0.174651</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.012215</scalar>
                           <scalar dataType="xsd:string">-1.458094</scalar>
                           <scalar dataType="xsd:string">-0.174651</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">6.101821</scalar>
                           <scalar dataType="xsd:string">0.78726</scalar>
                           <scalar dataType="xsd:string">0.083812</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">6.180262</scalar>
                           <scalar dataType="xsd:string">-0.667247</scalar>
                           <scalar dataType="xsd:string">-0.088419</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">7.413249</scalar>
                           <scalar dataType="xsd:string">1.211942</scalar>
                           <scalar dataType="xsd:string">0.124732</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">7.430167</scalar>
                           <scalar dataType="xsd:string">-1.096236</scalar>
                           <scalar dataType="xsd:string">-0.143348</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a12"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">8.224878</scalar>
                           <scalar dataType="xsd:string">0.028874</scalar>
                           <scalar dataType="xsd:string">-0.022081</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a13"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.109946</scalar>
                           <scalar dataType="xsd:string">-2.221616</scalar>
                           <scalar dataType="xsd:string">-0.282542</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a14"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">7.764168</scalar>
                           <scalar dataType="xsd:string">2.221616</scalar>
                           <scalar dataType="xsd:string">0.282542</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a15"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.797114</scalar>
                           <scalar dataType="xsd:string">2.863903</scalar>
                           <scalar dataType="xsd:string">0.326648</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a16"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.077001</scalar>
                           <scalar dataType="xsd:string">-2.863903</scalar>
                           <scalar dataType="xsd:string">-0.326648</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a17"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.79017</scalar>
                           <scalar dataType="xsd:string">4.014224</scalar>
                           <scalar dataType="xsd:string">0.443077</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a18"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.083945</scalar>
                           <scalar dataType="xsd:string">-4.014224</scalar>
                           <scalar dataType="xsd:string">-0.443076</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a19"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.255456</scalar>
                           <scalar dataType="xsd:string">0.025911</scalar>
                           <scalar dataType="xsd:string">0.025905</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a20"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">9.618658</scalar>
                           <scalar dataType="xsd:string">-0.025911</scalar>
                           <scalar dataType="xsd:string">-0.025905</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a21"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.492129</scalar>
                           <scalar dataType="xsd:string">1.278725</scalar>
                           <scalar dataType="xsd:string">-0.047084</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a22"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.507835</scalar>
                           <scalar dataType="xsd:string">-1.230832</scalar>
                           <scalar dataType="xsd:string">0.112529</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a23"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">10.381949</scalar>
                           <scalar dataType="xsd:string">1.230832</scalar>
                           <scalar dataType="xsd:string">-0.112529</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a24"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">10.366244</scalar>
                           <scalar dataType="xsd:string">-1.278725</scalar>
                           <scalar dataType="xsd:string">0.047084</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a25"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.002528</scalar>
                           <scalar dataType="xsd:string">2.411689</scalar>
                           <scalar dataType="xsd:string">-0.72046</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a26"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.754825</scalar>
                           <scalar dataType="xsd:string">1.366838</scalar>
                           <scalar dataType="xsd:string">0.567213</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a27"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.198307</scalar>
                           <scalar dataType="xsd:string">-2.205806</scalar>
                           <scalar dataType="xsd:string">1.069988</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a28"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.572181</scalar>
                           <scalar dataType="xsd:string">-1.471193</scalar>
                           <scalar dataType="xsd:string">-0.767837</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a29"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">10.072422</scalar>
                           <scalar dataType="xsd:string">2.205806</scalar>
                           <scalar dataType="xsd:string">-1.069988</scalar>
                        </list>
                        <list type="molecule">
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                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">11.446296</scalar>
                           <scalar dataType="xsd:string">1.471193</scalar>
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                        </list>
                        <list type="molecule">
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                        </list>
                        <list type="molecule">
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                           <scalar dataType="xsd:string">-1.366837</scalar>
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                        </list>
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                           <scalar dataType="xsd:string">3.578045</scalar>
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                        </list>
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                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.488141</scalar>
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                        </list>
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                           <scalar dataType="xsd:string">1.135392</scalar>
                        </list>
                        <list type="molecule">
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                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.280911</scalar>
                           <scalar dataType="xsd:string">-2.661305</scalar>
                           <scalar dataType="xsd:string">-0.71195</scalar>
                        </list>
                        <list type="molecule">
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                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">10.79583</scalar>
                           <scalar dataType="xsd:string">3.388634</scalar>
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                        </list>
                        <list type="molecule">
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                           <scalar dataType="xsd:string">0</scalar>
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                           <scalar dataType="xsd:string">2.661305</scalar>
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                        </list>
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                        </list>
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                        </list>
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