<?xml version="1.0" encoding="UTF-8"?>
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        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="gaussian.log">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">20-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevB.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">201</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C36H20CoN10O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UM06</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">Gen</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">m06/gen</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">density=current</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(iefpcm,solvent=water)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=nboread</scalar>
               </parameter>
            </parameterList>
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                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="3">
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                        z3="4.31043"/>
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                        z3="-3.62362"/>
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               <bondArray/>
               <formula concise="C36H20CoN10O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">663.3842</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">3</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C32H16N8.C3H4N2.CO2.Co/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-2-5-3-4-1;2-1-3;/h1-16H;1-4H;;/q-4;-1;;+5">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/home/acooksy/opt/g16AMD/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=/home/acooksy/cooksy/gaussd/jing_2020/m06_pc2/co-pc-Im_CO2_+1_3_pcm.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
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                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=200mw</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=CO2_pc_imidazole+1solv_3_freq.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p m06/gen density=current scrf=(iefpcm,solvent=water) pop=nboread</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/30=1,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,25=1,30=1,70=2201,72=1,74=-54/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,22=-1,28=1,40=2/1,7</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">Title Card Required</scalar>
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                  <module cmlx:templateRef="l101.isotope2">
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                            dictRef="x:x"
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                            dictRef="x:x"
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                            dictRef="x:x"
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                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /home/acooksy/opt/g16AMD/g16/l101.exe)</scalar>
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               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     <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= 1801 RedAO= T EigKep= 1.02D-05 NBF= 1801</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1801 1.00D-06 EigRej= -1.00D+00 NBFU= 1801</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="20">10 12 13 14 20 22 23 24 39 41 42 43 49 51 52 53 61 63 64 65</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">4</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="4">7.5423000000e+01 1.1350000000e+01 2.5993000000e+00 7.3513000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="4">2.4065000000e-03 1.8487000000e-02 8.9742000000e-02 2.8111000000e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.3167000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">7.4147000000e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.6000000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.5000000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.2500000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="36">2 3 6 7 8 9 11 15 16 17 18 19 21 25 26 27 31 32 35 36 37 38 40 44 45 46 47 48 50 54 55 56 59 60 62 67</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">7</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="7">7.8571000000e+03 1.1787000000e+03 2.6832000000e+02 7.5948000000e+01 2.4559000000e+01 8.6212000000e+00 3.1278000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="7">5.6825000000e-04 4.3915000000e-03 2.2504000000e-02 8.6653000000e-02 2.4405000000e-01 4.4148000000e-01 3.5332000000e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">7</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="7">1.1787000000e+03 2.6832000000e+02 7.5948000000e+01 2.4559000000e+01 8.6212000000e+00 3.1278000000e+00 8.2202000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="7">-5.9492000000e-07 -6.2748000000e-05 -7.5773000000e-04 -7.3308000000e-03 -3.8932000000e-02 -8.8908000000e-02 2.1689000000e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.3017000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.1463000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">4</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="4">3.3775000000e+01 7.6766000000e+00 2.2357000000e+00 7.6447000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="4">6.0294000000e-03 4.3228000000e-02 1.6301000000e-01 3.6504000000e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.6232000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">8.4638000000e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.4000000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.5000000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">9.5000000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="10">1 4 5 28 29 30 33 34 58 66</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">7</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="7">1.1101000000e+04 1.6653000000e+03 3.7908000000e+02 1.0730000000e+02 3.4747000000e+01 1.2249000000e+01 4.4743000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="7">5.4570000000e-04 4.2181000000e-03 2.1645000000e-02 8.3776000000e-02 2.3881000000e-01 4.3994000000e-01 3.6364000000e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">7</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="7">1.6653000000e+03 3.7908000000e+02 1.0730000000e+02 3.4747000000e+01 1.2249000000e+01 4.4743000000e+00 1.2404000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="7">-1.5006000000e-06 -5.8753000000e-05 -7.7453000000e-04 -7.2161000000e-03 -3.9338000000e-02 -9.0611000000e-02 1.9882000000e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.8743000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.6484000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">4</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="4">4.7934000000e+01 1.0999000000e+01 3.2472000000e+00 1.1114000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="4">6.1706000000e-03 4.4260000000e-02 1.6825000000e-01 3.6848000000e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.7988000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.2068000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.8000000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">5.5000000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.0200000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">68 69</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">7</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="7">1.4782000000e+04 2.2173000000e+03 5.0474000000e+02 1.4287000000e+02 4.6300000000e+01 1.6337000000e+01 5.9828000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="7">5.3519000000e-04 4.1375000000e-03 2.1245000000e-02 8.2453000000e-02 2.3671000000e-01 4.4039000000e-01 3.6465000000e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">7</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="7">2.2173000000e+03 5.0474000000e+02 1.4287000000e+02 4.6300000000e+01 1.6337000000e+01 5.9828000000e+00 1.6718000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="7">-1.9275000000e-06 -5.7964000000e-05 -7.9494000000e-04 -7.3125000000e-03 -4.0574000000e-02 -9.1594000000e-02 2.0940000000e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">6.4662000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.1669000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">4</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="4">6.0424000000e+01 1.3935000000e+01 4.1531000000e+00 1.4158000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="4">6.8949000000e-03 4.9005000000e-02 1.8255000000e-01 3.7633000000e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.7549000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.4529000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.2000000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">6.5000000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.1000000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">57</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">14</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="14">9.6756000000e+05 1.4492000000e+05 3.2982000000e+04 9.3406000000e+03 3.0458000000e+03 1.0984000000e+03 4.2693000000e+02 1.7585000000e+02 7.4851000000e+01 2.8371000000e+01 1.3524000000e+01 6.2721000000e+00 2.2277000000e+00 8.7368000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="14">7.8814000000e-05 6.1231000000e-04 3.2094000000e-03 1.3385000000e-02 4.6967000000e-02 1.3808000000e-01 3.2080000000e-01 5.0000000000e-01 3.8302000000e-01 6.6704000000e-02 -1.2043000000e-02 4.4377000000e-03 -1.4264000000e-03 5.0811000000e-04</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">14</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="14">9.6756000000e+05 1.4492000000e+05 3.2982000000e+04 9.3406000000e+03 3.0458000000e+03 1.0984000000e+03 4.2693000000e+02 1.7585000000e+02 7.4851000000e+01 2.8371000000e+01 1.3524000000e+01 6.2721000000e+00 2.2277000000e+00 8.7368000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="14">-1.5449000000e-05 -1.2027000000e-04 -6.3016000000e-04 -2.6525000000e-03 -9.4385000000e-03 -2.9214000000e-02 -7.5315000000e-02 -1.5066000000e-01 -1.6697000000e-01 1.3247000000e-01 5.0000000000e-01 3.1104000000e-01 2.1202000000e-02 -2.8156000000e-03</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">14</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="14">9.6756000000e+05 1.4492000000e+05 3.2982000000e+04 9.3406000000e+03 3.0458000000e+03 1.0984000000e+03 4.2693000000e+02 1.7585000000e+02 7.4851000000e+01 2.8371000000e+01 1.3524000000e+01 6.2721000000e+00 2.2277000000e+00 8.7368000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="14">5.2150000000e-06 4.0728000000e-05 2.1247000000e-04 9.0045000000e-04 3.1860000000e-03 1.0014000000e-02 2.5833000000e-02 5.4238000000e-02 6.2059000000e-02 -5.6405000000e-02 -3.2171000000e-01 -2.2270000000e-01 5.0000000000e-01 4.3239000000e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">14</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="14">9.6756000000e+05 1.4492000000e+05 3.2982000000e+04 9.3406000000e+03 3.0458000000e+03 1.0984000000e+03 4.2693000000e+02 1.7585000000e+02 7.4851000000e+01 2.8371000000e+01 1.3524000000e+01 6.2721000000e+00 2.2277000000e+00 8.7368000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="14">2.7170000000e-06 2.1197000000e-05 1.1075000000e-04 4.6846000000e-04 1.6622000000e-03 5.2109000000e-03 1.3522000000e-02 2.8324000000e-02 3.3055000000e-02 -3.1353000000e-02 -1.7837000000e-01 -1.3736000000e-01 3.8420000000e-01 5.0000000000e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.5030000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">5.1867000000e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.6743000000e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">9</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="9">3.7192000000e+03 8.8183000000e+02 2.8444000000e+02 1.0717000000e+02 4.4524000000e+01 1.9521000000e+01 8.7403000000e+00 3.6776000000e+00 1.5215000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="9">8.6636000000e-04 7.3917000000e-03 3.9186000000e-02 1.4074000000e-01 3.4198000000e-01 5.0000000000e-01 3.3602000000e-01 5.4856000000e-02 -2.8847000000e-03</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">9</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="9">3.7192000000e+03 8.8183000000e+02 2.8444000000e+02 1.0717000000e+02 4.4524000000e+01 1.9521000000e+01 8.7403000000e+00 3.6776000000e+00 1.5215000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="9">-2.4710000000e-04 -2.1280000000e-03 -1.1384000000e-02 -4.2349000000e-02 -1.0822000000e-01 -1.6969000000e-01 -5.3963000000e-02 3.4573000000e-01 5.0000000000e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">5.8405000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.2700000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.6465000000e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">6</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="6">1.5258000000e+02 4.5365000000e+01 1.6950000000e+01 6.8539000000e+00 2.9059000000e+00 1.1952000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="6">3.5162000000e-03 2.7079000000e-02 1.1311000000e-01 2.9625000000e-01 4.6795000000e-01 5.0000000000e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.5954000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.5661000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.9966000000e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.9080000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">8.6800000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.0586000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">G</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.9800000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">G</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.3232000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <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>
                     <module cmlx:templateRef="erniedeleted">
                        <list cmlx:templateRef="deleted">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:erniedeleted">68</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:ernietotal">1474</scalar>
                           </list>
                        </list>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX=  0.270000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">69</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">69</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">69</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>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C36H20CoN10O2(1+,3)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="3">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="0.287123"
                                 y3="3.326536"
                                 z3="-0.060419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.379924"
                                 y3="2.598009"
                                 z3="-0.078419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.914218"
                                 y3="2.795744"
                                 z3="-0.094183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.240767"
                                 y3="1.475501"
                                 z3="-0.104438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.476158"
                                 y3="1.240654"
                                 z3="-0.083212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.120969"
                                 y3="3.605765"
                                 z3="-0.154956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.324145"
                                 y3="4.969145"
                                 z3="-0.170807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.489004"
                                 y3="3.147168"
                                 z3="-0.293042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.638158"
                                 y3="5.414725"
                                 z3="-0.246361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.495154"
                                 y3="5.662024"
                                 z3="-0.125772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.700993"
                                 y3="4.520345"
                                 z3="-0.306632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-5.312807"
                                 y3="2.448426"
                                 z3="-0.341805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.840574"
                                 y3="6.47686"
                                 z3="-0.259295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-5.710461"
                                 y3="4.903372"
                                 z3="-0.365767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.708097"
                                 y3="3.189109"
                                 z3="-0.123902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.603094"
                                 y3="2.126971"
                                 z3="-0.169801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.14063"
                                 y3="4.497844"
                                 z3="-0.137702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.964842"
                                 y3="2.333383"
                                 z3="-0.229918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.512137"
                                 y3="4.713006"
                                 z3="-0.195621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.441148"
                                 y3="5.321775"
                                 z3="-0.104232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.407668"
                                 y3="3.650347"
                                 z3="-0.241079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.65838"
                                 y3="1.504563"
                                 z3="-0.267162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.892929"
                                 y3="5.724993"
                                 z3="-0.206416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.46841"
                                 y3="3.855371"
                                 z3="-0.286556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.183413"
                                 y3="2.711983"
                                 z3="-0.215344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.796341"
                                 y3="0.917205"
                                 z3="-0.14166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.595767"
                                 y3="1.382103"
                                 z3="-0.179336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a28"
                                 x3="3.328653"
                                 y3="-0.28423"
                                 z3="-0.164979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a29"
                                 x3="-3.325197"
                                 y3="0.289301"
                                 z3="-0.209351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a30"
                                 x3="-0.285887"
                                 y3="-3.321043"
                                 z3="-0.056075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.378669"
                                 y3="-2.592383"
                                 z3="-0.089402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="0.915479"
                                 y3="-2.790368"
                                 z3="-0.076079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a33"
                                 x3="1.242325"
                                 y3="-1.469581"
                                 z3="-0.086288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a34"
                                 x3="-1.474645"
                                 y3="-1.235892"
                                 z3="-0.10041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="2.123024"
                                 y3="-3.600335"
                                 z3="-0.115706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="2.32639"
                                 y3="-4.963834"
                                 z3="-0.121723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="4.493058"
                                 y3="-3.142429"
                                 z3="-0.217566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="3.641368"
                                 y3="-5.409726"
                                 z3="-0.173805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.496744"
                                 y3="-5.656495"
                                 z3="-0.086467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="4.705129"
                                 y3="-4.515602"
                                 z3="-0.221197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.317647"
                                 y3="-2.443974"
                                 z3="-0.256009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.843914"
                                 y3="-6.471906"
                                 z3="-0.17813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.715403"
                                 y3="-4.898886"
                                 z3="-0.262002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="-2.706355"
                                 y3="-3.183991"
                                 z3="-0.147123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="-3.600549"
                                 y3="-2.121884"
                                 z3="-0.207375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a46"
                                 x3="-3.138999"
                                 y3="-4.492615"
                                 z3="-0.158368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a47"
                                 x3="-4.961619"
                                 y3="-2.328292"
                                 z3="-0.279883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a48"
                                 x3="-4.510024"
                                 y3="-4.707815"
                                 z3="-0.228564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.440166"
                                 y3="-5.316546"
                                 z3="-0.113263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a50"
                                 x3="-5.404724"
                                 y3="-3.645271"
                                 z3="-0.288406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.654558"
                                 y3="-1.499522"
                                 z3="-0.327868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.890955"
                                 y3="-5.719773"
                                 z3="-0.237356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.465053"
                                 y3="-3.85027"
                                 z3="-0.34283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a54"
                                 x3="3.186367"
                                 y3="-2.706865"
                                 z3="-0.162994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a55"
                                 x3="-2.793497"
                                 y3="-0.912205"
                                 z3="-0.175413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a56"
                                 x3="2.598644"
                                 y3="-1.376826"
                                 z3="-0.140907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Co"
                                 id="a57"
                                 x3="-0.000926"
                                 y3="0.002764"
                                 z3="0.028033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a58"
                                 x3="-0.038655"
                                 y3="0.00923"
                                 z3="2.213013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a59"
                                 x3="0.98739"
                                 y3="-0.049756"
                                 z3="3.028603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a60"
                                 x3="-1.153203"
                                 y3="0.081306"
                                 z3="3.00958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="2.02425"
                                 y3="-0.114091"
                                 z3="2.743127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a62"
                                 x3="-0.782775"
                                 y3="0.064824"
                                 z3="4.316898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a63"
                                 x3="-2.146482"
                                 y3="0.139594"
                                 z3="2.597202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a64"
                                 x3="1.180622"
                                 y3="-0.052215"
                                 z3="5.118068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a65"
                                 x3="-1.352068"
                                 y3="0.10415"
                                 z3="5.22738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a66"
                                 x3="0.582715"
                                 y3="-0.018781"
                                 z3="4.310431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a67"
                                 x3="0.085448"
                                 y3="-0.060963"
                                 z3="-3.623624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a68"
                                 x3="1.20589"
                                 y3="0.029352"
                                 z3="-3.882508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a69"
                                 x3="-1.035467"
                                 y3="-0.151961"
                                 z3="-3.364835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C36H20CoN10O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">663.3842</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C32H16N8.C3H4N2.CO2.Co/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-2-5-3-4-1;2-1-3;/h1-16H;1-4H;;/q-4;-1;;+5">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,19,21,50,48,40,38,7,8,17,18,47,46,37,36,6,25,15,16,45,44,54,35,3,27,2,55,26,31,56,32,4,5,34,33,1,29,28,30;62,60,59,66,58;67,68,69;57/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);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33-1,34-1,35-1,36-1,37.2,38.2,39.2,40.2;1.3,2.3,3.3,5-1;1.2,2.1,3.1;/rA:69N2C3C3NNC3C3C3C3HC3HHHC3C3C3C3C3HC3HHHC3C3C3N2N2N2C3C3NNC3C3C3C3HC3HHHC3C3C3C3C3HC3HHHC3C3C3CoNC3C3HC3HHHNC2O1O1/rB:s1;s1;s3;s2;s3;s6;;s7;s7;s8s9;s8;s9;s11;s2;s15;s15;s16;s17;s17;s18s19;s18;s19;s21;s6s8;s5s16;s4s25;s26;s27;;s30;s30;s32;s31;s32;s35;;s36;s36;s37s38;s37;s38;s40;s31;s44;s44;s45;s46;s46;s47s48;s47;s48;s50;s35s37;s29s34s45;s28s33s54;s4s5s33s34;s57;s58;s58;s59;s60;s60;;s62;s59s62s64;;s67;s67;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0725848 0.0717397 0.0453832</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 1957 1957 1957 1957 1957 MxSgAt= 69 MxSgA2= 69.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">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">-3463.21121058410</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3463.24353513623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032324552134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3454.81259298181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">8.430942154419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3463.83865647519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-9.026063493373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3464.00651200403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167855528842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3464.04976321500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043251210971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3464.05949671024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009733495244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3464.05997728256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000480572322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3464.06018606620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000208783636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3464.06022120061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035134406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3464.06023009094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008890336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3464.06023338961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003298663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3464.06023409202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000702415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3464.06023441051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000318492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3464.06023451524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3464.06023454256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3464.06023454949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3464.06023455522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3464.06023456007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3464.06023456317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3464.06023456668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3464.06023456701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3464.06023456690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3464.06023456733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3464.06023456741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</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">-3464.06023457</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">2.0292</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.457355968084e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.210382786112e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.188009393628e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=   209715200 LenX=   200970133 LenY=   196616651</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">2.0292</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="69">N C C N N C C C C H C H H H C C C C C H C H H H C C C N N N C C N N C C C C H C H H H C C C C C H C H H H C C C Co N C C H C H H H N C O O</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="69">14 13 13 14 14 13 13 13 13 1 13 1 1 1 13 13 13 13 13 1 13 1 1 1 13 13 13 14 14 14 13 13 14 14 13 13 13 13 1 13 1 1 1 13 13 13 13 13 1 13 1 1 1 13 13 13 59 14 13 13 1 13 1 1 1 14 13 17 17</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">-0.01653 0.02029 0.02030 -0.02402 -0.02386 -0.00500 0.00404 0.00410 0.00100 -0.00070 0.00094 -0.00070 -0.00040 -0.00039 -0.00502 -0.00496 0.00404 0.00408 0.00099 -0.00070 0.00095 -0.00070 -0.00039 -0.00039 -0.00497 0.02025 0.02030 -0.01616 -0.01618 -0.01654 0.02027 0.02027 -0.02387 -0.02446 -0.00501 0.00404 0.00407 0.00099 -0.00070 0.00095 -0.00070 -0.00039 -0.00039 -0.00499 -0.00499 0.00403 0.00411 0.00101 -0.00070 0.00093 -0.00071 -0.00040 -0.00039 -0.00496 0.02026 0.02030 0.65329 0.13896 0.00132 -0.00004 0.00046 0.00364 0.00048 0.00051 0.00030 0.00772 -0.00037 0.00033 0.00402</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">-2.67048 11.40765 11.40808 -3.87998 -3.85406 -2.81303 2.27173 2.30244 0.55992 -1.56487 0.52972 -1.57386 -0.88369 -0.86812 -2.81924 -2.78844 2.27185 2.29184 0.55449 -1.56427 0.53620 -1.56932 -0.88025 -0.87018 -2.79474 11.38117 11.41104 -2.61064 -2.61404 -2.67141 11.39372 11.39367 -3.85684 -3.95112 -2.81468 2.26974 2.28785 0.55369 -1.56324 0.53657 -1.56709 -0.87984 -0.86998 -2.80557 -2.80320 2.26282 2.31041 0.56810 -1.56078 0.52026 -1.57703 -0.88645 -0.86367 -2.79006 11.38585 11.41312 345.56175 22.44853 0.74399 -0.02071 1.03295 2.04880 1.06743 1.13045 0.67799 1.24717 -0.20788 -0.10091 -1.21925</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">-0.95289 4.07053 4.07069 -1.38447 -1.37523 -1.00376 0.81061 0.82157 0.19979 -0.55838 0.18902 -0.56159 -0.31532 -0.30977 -1.00598 -0.99498 0.81065 0.81779 0.19785 -0.55817 0.19133 -0.55997 -0.31410 -0.31050 -0.99723 4.06109 4.07174 -0.93154 -0.93275 -0.95323 4.06556 4.06555 -1.37621 -1.40986 -1.00435 0.80990 0.81636 0.19757 -0.55780 0.19146 -0.55918 -0.31395 -0.31043 -1.00110 -1.00025 0.80743 0.82441 0.20271 -0.55692 0.18564 -0.56272 -0.31631 -0.30818 -0.99556 4.06275 4.07248 123.30503 8.01020 0.26547 -0.00739 0.36858 0.73106 0.38088 0.40337 0.24192 0.44502 -0.07418 -0.03601 -0.43506</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="69">-0.89078 3.80518 3.80533 -1.29422 -1.28558 -0.93833 0.75777 0.76801 0.18677 -0.52198 0.17670 -0.52498 -0.29477 -0.28957 -0.94040 -0.93012 0.75781 0.76448 0.18496 -0.52178 0.17886 -0.52347 -0.29362 -0.29026 -0.93223 3.79635 3.80631 -0.87082 -0.87195 -0.89109 3.80054 3.80052 -1.28650 -1.31795 -0.93888 0.75710 0.76314 0.18469 -0.52144 0.17898 -0.52272 -0.29348 -0.29019 -0.93584 -0.93505 0.75480 0.77067 0.18950 -0.52062 0.17354 -0.52604 -0.29569 -0.28809 -0.93066 3.79791 3.80701 115.26699 7.48803 0.24817 -0.00691 0.34455 0.68341 0.35606 0.37708 0.22615 0.41601 -0.06934 -0.03366 -0.40670</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="69">0.057488 -0.098662 -0.100882 0.035456 0.038999 0.000687 -0.019559 -0.018631 -0.009318 0.000585 -0.008577 0.002147 -0.001003 0.001437 0.002521 0.008278 -0.019097 -0.018127 -0.008868 0.000055 -0.008201 0.001613 -0.000165 0.002272 0.006530 -0.090554 -0.092825 0.055948 0.055760 0.057485 -0.098243 -0.101096 0.035374 0.039552 0.000713 -0.019622 -0.018632 -0.009307 0.000588 -0.008641 0.002151 -0.000996 0.001444 0.002446 0.008365 -0.019003 -0.018189 -0.008937 0.000052 -0.008097 0.001606 -0.000175 0.002259 0.006482 -0.090320 -0.093191 -1.589090 -0.086889 0.007962 0.003657 0.000394 -0.003173 0.001293 -0.001107 -0.001139 -0.002319 -0.002917 -0.004233 -0.010911</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="69">0.057284 -0.094045 -0.091557 0.039681 0.035292 0.008256 -0.018147 -0.019348 -0.008401 0.001610 -0.008746 0.000044 0.002306 -0.000140 0.006488 0.000830 -0.018664 -0.019811 -0.008798 0.002143 -0.009213 0.000583 0.001468 -0.000972 0.002707 -0.101302 -0.098980 0.056509 0.056554 0.057300 -0.093941 -0.091434 0.039165 0.036507 0.008261 -0.018125 -0.019253 -0.008356 0.001607 -0.008776 0.000044 0.002299 -0.000143 0.006435 0.000938 -0.018606 -0.019914 -0.008873 0.002142 -0.009112 0.000583 0.001477 -0.000961 0.002645 -0.101412 -0.098854 -1.643688 -0.064350 -0.017583 -0.011691 -0.004444 -0.002794 -0.004554 -0.001699 -0.001574 -0.007654 -0.004909 -0.005836 -0.012957</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="69">-0.114773 0.192706 0.192439 -0.075137 -0.074291 -0.008943 0.037705 0.037979 0.017719 -0.002196 0.017324 -0.002191 -0.001303 -0.001298 -0.009009 -0.009108 0.037761 0.037938 0.017666 -0.002199 0.017414 -0.002196 -0.001303 -0.001300 -0.009236 0.191856 0.191805 -0.112456 -0.112314 -0.114785 0.192184 0.192530 -0.074540 -0.076059 -0.008974 0.037747 0.037885 0.017662 -0.002196 0.017418 -0.002196 -0.001303 -0.001301 -0.008881 -0.009302 0.037609 0.038103 0.017810 -0.002194 0.017210 -0.002189 -0.001303 -0.001299 -0.009127 0.191732 0.192045 3.232777 0.151239 0.009621 0.008033 0.004050 0.005967 0.003261 0.002806 0.002714 0.009972 0.007826 0.010069 0.023868</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="69">-0.000016 0.007920 -0.006677 -0.010549 0.010730 -0.004648 -0.001414 -0.001610 -0.001214 0.001687 -0.001304 0.001424 -0.002187 -0.002599 0.005654 0.004695 0.001588 0.001409 0.001303 -0.001413 0.001205 -0.001694 0.002611 0.002183 -0.005678 0.006409 -0.007931 0.000048 0.000095 -0.000000 0.007896 -0.006626 -0.010765 0.010364 -0.004659 -0.001408 -0.001600 -0.001208 0.001683 -0.001300 0.001415 -0.002183 -0.002601 0.005638 0.004696 0.001565 0.001383 0.001297 -0.001409 0.001194 -0.001702 0.002619 0.002179 -0.005676 0.006392 -0.007821 -0.010955 0.001364 -0.001454 -0.000999 -0.000257 0.000028 -0.000344 -0.000034 -0.000029 -0.000326 0.000178 0.000174 0.000352</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="69">0.001250 0.009020 -0.012800 0.014627 -0.014171 0.000566 -0.003103 -0.003259 -0.001520 0.000131 -0.001465 0.000265 0.000021 0.000156 -0.000575 -0.000545 0.002259 0.002375 0.001135 -0.000085 0.001086 -0.000187 -0.000034 -0.000138 0.000695 0.014613 -0.017762 -0.007984 0.010219 0.000805 -0.012278 0.008670 -0.012334 0.016839 -0.000458 0.002180 0.002320 0.001086 -0.000097 0.001047 -0.000206 -0.000007 -0.000100 0.000655 0.000726 -0.002809 -0.002932 -0.001405 0.000118 -0.001316 0.000243 0.000033 0.000163 -0.000430 -0.017827 0.013309 -0.030840 -0.004545 0.008105 -0.008372 0.005572 -0.000649 -0.005470 0.000956 -0.001070 0.000791 -0.000163 -0.001573 0.011128</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="69">0.001261 0.001155 0.001953 -0.011440 -0.008310 -0.000355 -0.000343 -0.000185 -0.000069 0.000075 -0.000104 0.000089 -0.000129 -0.000157 -0.000208 -0.000259 -0.000700 -0.000549 -0.000232 0.000070 -0.000262 0.000100 -0.000096 -0.000099 -0.000438 -0.001470 0.001563 0.000597 -0.001184 -0.001802 0.000031 -0.000946 0.010284 0.009082 0.000225 0.000596 0.000440 0.000176 -0.000061 0.000215 -0.000074 0.000077 0.000110 0.000203 0.000238 0.001049 0.000887 0.000394 -0.000099 0.000414 -0.000131 0.000109 0.000120 0.000253 0.002486 -0.000649 0.008038 0.001007 -0.000364 0.000622 -0.000343 0.000093 0.000378 -0.000044 0.000082 0.000057 0.000252 0.000162 0.002081</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">-0.0073 -0.0073 0.9999 0.0324 0.9994 0.0076 0.9994 -0.0325 0.007</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1148 0.0573 0.0575</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.427 2.21 2.218</vector3>
                     <vector3 dictRef="g:coupling.g">-1.58 0.788 0.791</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.477 0.737 0.74</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</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">0.8048 -0.5932 -0.0221 0.5928 0.8051 -0.0223 0.031 0.0049 0.9995</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1047 -0.0882 0.193</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.056 -11.842 25.898</vector3>
                     <vector3 dictRef="g:coupling.g">-5.016 -4.225 9.241</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.689 -3.95 8.639</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8936 0.4475 0.0355 -0.4468 0.8942 -0.0266 -0.0437 0.0079 0.999</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1047 -0.0883 0.193</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.054 -11.846 25.901</vector3>
                     <vector3 dictRef="g:coupling.g">-5.015 -4.227 9.242</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.688 -3.951 8.64</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">-0.1197 0.0855 0.9891 0.7541 0.6559 0.0345 -0.6458 0.75 -0.143</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0779 0.027 0.0509</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.004 1.039 1.965</vector3>
                     <vector3 dictRef="g:coupling.g">-1.072 0.371 0.701</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.002 0.347 0.655</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</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">0.1158 0.0626 0.9913 -0.6298 0.7764 0.0246 0.7681 0.6272 -0.1294</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0765 0.0263 0.0501</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.949 1.015 1.934</vector3>
                     <vector3 dictRef="g:coupling.g">-1.052 0.362 0.69</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.984 0.339 0.645</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0558 0.0055 0.9984 0.9011 0.4308 0.048 -0.4299 0.9024 -0.029</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 -0.0015 0.0105</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.205 -0.202 1.407</vector3>
                     <vector3 dictRef="g:coupling.g">-0.43 -0.072 0.502</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.402 -0.067 0.469</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">0.8597 0.5084 0.0488 -0.5079 0.8611 -0.0233 -0.0538 -0.0048 0.9985</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0206 -0.0173 0.0379</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.76 -2.322 5.082</vector3>
                     <vector3 dictRef="g:coupling.g">-0.985 -0.829 1.814</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.921 -0.775 1.695</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">0.6462 0.7622 0.0383 0.761 -0.6473 0.0426 -0.0572 -0.0016 0.9984</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0207 -0.0174 0.0382</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.781 -2.341 5.122</vector3>
                     <vector3 dictRef="g:coupling.g">-0.992 -0.835 1.827</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.928 -0.781 1.708</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8297 0.5563 0.0465 -0.5554 0.831 -0.0311 -0.056 -0.0 0.9984</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0102 -0.0076 0.0178</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.371 -1.018 2.389</vector3>
                     <vector3 dictRef="g:coupling.g">-0.489 -0.363 0.853</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.457 -0.34 0.797</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">-0.0476 0.0013 0.9989 0.8018 -0.5963 0.039 0.5957 0.8027 0.0273</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -7.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.175 -0.354 1.528</vector3>
                     <vector3 dictRef="g:coupling.g">-0.419 -0.126 0.545</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.392 -0.118 0.51</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6942 0.7187 0.0399 0.7176 -0.6953 0.0396 -0.0562 -0.0012 0.9984</matrix>
                     <vector3 dictRef="g:coupling.au">-0.01 -0.0074 0.0174</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.343 -0.992 2.336</vector3>
                     <vector3 dictRef="g:coupling.g">-0.479 -0.354 0.833</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.448 -0.331 0.779</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0603 -0.0012 0.9982 -0.4486 0.8934 -0.026 0.8917 0.4493 0.0544</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -7.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.178 -0.359 1.537</vector3>
                     <vector3 dictRef="g:coupling.g">-0.42 -0.128 0.548</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.393 -0.12 0.513</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8938 0.4458 0.0492 -0.0558 0.0019 0.9984 -0.445 0.8951 -0.0266</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0013 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.116 -0.696 1.812</vector3>
                     <vector3 dictRef="g:coupling.g">-0.398 -0.248 0.647</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.372 -0.232 0.605</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">0.5937 0.8035 0.0436 -0.0635 -0.0072 0.998 0.8022 -0.5952 0.0468</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0013 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.104 -0.697 1.801</vector3>
                     <vector3 dictRef="g:coupling.g">-0.394 -0.249 0.643</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.368 -0.232 0.601</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">0.0525 -0.0057 0.9986 0.8138 -0.5793 -0.0461 0.5788 0.8151 -0.0257</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 -0.0015 0.0105</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.213 -0.197 1.41</vector3>
                     <vector3 dictRef="g:coupling.g">-0.433 -0.07 0.503</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.405 -0.066 0.47</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">0.0278 0.0129 0.9995 -0.4351 0.9004 5.0E-4 0.9 0.4349 -0.0306</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0091 -0.0014 0.0106</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.225 -0.193 1.418</vector3>
                     <vector3 dictRef="g:coupling.g">-0.437 -0.069 0.506</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.409 -0.064 0.473</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.76 -0.6489 -0.0372 0.6488 0.7608 -0.017 0.0393 -0.0113 0.9992</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0206 -0.0173 0.0379</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.759 -2.321 5.08</vector3>
                     <vector3 dictRef="g:coupling.g">-0.985 -0.828 1.813</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.92 -0.774 1.695</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5066 0.8617 0.0286 0.8612 0.5073 -0.0319 0.042 -0.0085 0.9991</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0207 -0.0174 0.038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.772 -2.333 5.105</vector3>
                     <vector3 dictRef="g:coupling.g">-0.989 -0.832 1.822</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.925 -0.778 1.703</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7219 -0.6911 -0.0352 0.6907 0.7228 -0.0244 0.0423 -0.0067 0.9991</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0102 -0.0075 0.0177</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.365 -1.012 2.377</vector3>
                     <vector3 dictRef="g:coupling.g">-0.487 -0.361 0.848</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.455 -0.338 0.793</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">0.0345 -0.0049 0.9994 0.8921 0.451 -0.0286 -0.4506 0.8925 0.0199</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -7.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.175 -0.35 1.525</vector3>
                     <vector3 dictRef="g:coupling.g">-0.419 -0.125 0.544</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.392 -0.117 0.509</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5604 0.8277 0.0301 0.8272 0.5611 -0.0303 0.0419 -0.0079 0.9991</matrix>
                     <vector3 dictRef="g:coupling.au">-0.01 -0.0074 0.0175</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.347 -0.996 2.343</vector3>
                     <vector3 dictRef="g:coupling.g">-0.481 -0.355 0.836</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.449 -0.332 0.782</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">0.0451 -0.0083 0.9989 0.5944 0.8039 -0.0202 0.8029 -0.5947 -0.0412</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -7.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.177 -0.358 1.535</vector3>
                     <vector3 dictRef="g:coupling.g">-0.42 -0.128 0.548</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.392 -0.12 0.512</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8048 -0.5924 -0.0375 0.0425 -0.0055 0.9991 0.5921 0.8056 -0.0208</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0013 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.113 -0.696 1.809</vector3>
                     <vector3 dictRef="g:coupling.g">-0.397 -0.248 0.645</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.371 -0.232 0.603</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.448 0.8934 0.0341 0.0474 -0.0144 0.9988 0.8928 0.4491 -0.0359</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0013 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.105 -0.696 1.801</vector3>
                     <vector3 dictRef="g:coupling.g">-0.394 -0.248 0.643</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.369 -0.232 0.601</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0372 0.0189 0.9991 0.5831 0.8124 0.0063 0.8115 -0.5828 0.0412</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0093 -0.0014 0.0106</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.244 -0.184 1.428</vector3>
                     <vector3 dictRef="g:coupling.g">-0.444 -0.066 0.51</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.415 -0.061 0.476</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">-0.4402 0.8975 0.0262 0.8964 0.441 -0.0445 0.0514 -0.0039 0.9987</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1045 -0.0881 0.1926</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.021 -11.826 25.847</vector3>
                     <vector3 dictRef="g:coupling.g">-5.003 -4.22 9.223</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.677 -3.945 8.622</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">0.5874 0.8087 0.0309 0.8069 -0.5881 0.0545 -0.0622 0.007 0.998</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1047 -0.0882 0.1929</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.047 -11.841 25.888</vector3>
                     <vector3 dictRef="g:coupling.g">-5.012 -4.225 9.238</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.686 -3.95 8.635</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">0.0473 -0.0035 0.9989 0.9936 -0.1023 -0.0474 0.1023 0.9947 -0.0013</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1128 0.0563 0.0565</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.352 2.172 2.18</vector3>
                     <vector3 dictRef="g:coupling.g">-1.553 0.775 0.778</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.452 0.725 0.727</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0605 0.007 0.9981 0.9904 -0.1244 0.0609 0.1246 0.9922 6.0E-4</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1129 0.0564 0.0566</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.356 2.174 2.182</vector3>
                     <vector3 dictRef="g:coupling.g">-1.554 0.776 0.778</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.453 0.725 0.728</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</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">-0.0047 0.0105 0.9999 0.0501 0.9987 -0.0102 0.9987 -0.05 0.0052</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1148 0.0573 0.0575</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.428 2.211 2.217</vector3>
                     <vector3 dictRef="g:coupling.g">-1.58 0.789 0.791</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.477 0.737 0.74</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</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">0.8031 -0.5949 0.0333 0.5944 0.8038 0.0259 -0.0422 -0.0011 0.9991</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1046 -0.0881 0.1927</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.037 -11.822 25.859</vector3>
                     <vector3 dictRef="g:coupling.g">-5.009 -4.218 9.227</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.682 -3.944 8.626</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">0.8943 0.4468 -0.0247 -0.4465 0.8946 0.0168 0.0296 -0.004 0.9996</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1046 -0.0881 0.1928</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.042 -11.828 25.871</vector3>
                     <vector3 dictRef="g:coupling.g">-5.011 -4.221 9.231</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.684 -3.945 8.63</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">0.1017 -0.0786 0.9917 0.7538 0.6566 -0.0252 -0.6492 0.7501 0.126</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0766 0.0264 0.0502</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.955 1.019 1.936</vector3>
                     <vector3 dictRef="g:coupling.g">-1.054 0.363 0.691</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.986 0.34 0.646</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</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">-0.1347 -0.0657 0.9887 -0.6297 0.7761 -0.0343 0.765 0.6272 0.1459</matrix>
                     <vector3 dictRef="g:coupling.au">-0.079 0.0277 0.0513</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.045 1.068 1.977</vector3>
                     <vector3 dictRef="g:coupling.g">-1.087 0.381 0.705</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.016 0.356 0.659</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</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">0.047 -3.0E-4 0.9989 0.9012 0.4313 -0.0422 -0.4308 0.9022 0.0206</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 -0.0015 0.0105</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.207 -0.201 1.408</vector3>
                     <vector3 dictRef="g:coupling.g">-0.431 -0.072 0.502</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.403 -0.067 0.47</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">0.8601 0.5087 -0.0374 -0.5087 0.8609 0.0108 0.0377 0.0097 0.9992</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0205 -0.0173 0.0378</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.758 -2.32 5.077</vector3>
                     <vector3 dictRef="g:coupling.g">-0.984 -0.828 1.812</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.92 -0.774 1.694</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">0.6469 0.7619 -0.0314 0.7615 -0.6476 -0.0268 0.0408 0.0065 0.9991</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0206 -0.0174 0.038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.768 -2.329 5.097</vector3>
                     <vector3 dictRef="g:coupling.g">-0.988 -0.831 1.819</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.923 -0.777 1.7</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">0.8295 0.5573 -0.0359 -0.557 0.8303 0.0182 0.04 0.0049 0.9992</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0102 -0.0075 0.0177</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.364 -1.012 2.376</vector3>
                     <vector3 dictRef="g:coupling.g">-0.487 -0.361 0.848</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.455 -0.338 0.793</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">0.034 0.0011 0.9994 0.8023 -0.5964 -0.0267 0.596 0.8027 -0.0211</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -7.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.173 -0.352 1.525</vector3>
                     <vector3 dictRef="g:coupling.g">-0.419 -0.126 0.544</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.391 -0.117 0.509</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6936 0.7197 -0.0321 0.7193 -0.6943 -0.0243 0.0398 0.0062 0.9992</matrix>
                     <vector3 dictRef="g:coupling.au">-0.01 -0.0074 0.0175</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.347 -0.996 2.343</vector3>
                     <vector3 dictRef="g:coupling.g">-0.481 -0.355 0.836</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.449 -0.332 0.782</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">0.0458 0.0042 0.9989 -0.4479 0.894 0.0167 0.8929 0.4481 -0.0429</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -7.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.177 -0.355 1.532</vector3>
                     <vector3 dictRef="g:coupling.g">-0.42 -0.127 0.547</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.393 -0.119 0.511</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">0.8943 0.4461 -0.0365 0.0395 0.0025 0.9992 -0.4458 0.895 0.0154</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0013 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.112 -0.695 1.808</vector3>
                     <vector3 dictRef="g:coupling.g">-0.397 -0.248 0.645</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.371 -0.232 0.603</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">0.5938 0.8037 -0.0381 0.0478 0.012 0.9988 0.8032 -0.5949 -0.0313</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0013 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.104 -0.696 1.8</vector3>
                     <vector3 dictRef="g:coupling.g">-0.394 -0.248 0.642</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.368 -0.232 0.601</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">-0.0623 0.0097 0.998 0.8138 -0.5784 0.0564 0.5778 0.8157 0.0281</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0089 -0.0015 0.0104</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.197 -0.203 1.4</vector3>
                     <vector3 dictRef="g:coupling.g">-0.427 -0.073 0.5</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.399 -0.068 0.467</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</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">-0.0396 -0.0051 0.9992 -0.435 0.9003 -0.0127 0.8996 0.4351 0.0379</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0093 -0.0013 0.0107</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.252 -0.179 1.431</vector3>
                     <vector3 dictRef="g:coupling.g">-0.447 -0.064 0.511</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.418 -0.06 0.477</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7597 -0.6485 0.0484 0.6484 0.761 0.0186 -0.0489 0.0172 0.9987</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0205 -0.0172 0.0378</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.753 -2.314 5.068</vector3>
                     <vector3 dictRef="g:coupling.g">-0.982 -0.826 1.808</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.918 -0.772 1.69</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.506 0.8617 -0.0382 0.861 0.5072 0.0373 -0.0515 0.014 0.9986</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0208 -0.0175 0.0383</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.787 -2.348 5.135</vector3>
                     <vector3 dictRef="g:coupling.g">-0.994 -0.838 1.832</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.929 -0.783 1.713</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7233 -0.689 0.0459 0.6886 0.7247 0.0268 -0.0517 0.0122 0.9986</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0103 -0.0076 0.0179</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.377 -1.023 2.4</vector3>
                     <vector3 dictRef="g:coupling.g">-0.491 -0.365 0.856</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.459 -0.341 0.801</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0479 0.0072 0.9988 0.8919 0.4505 0.0395 -0.4497 0.8927 -0.028</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -7.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.174 -0.349 1.523</vector3>
                     <vector3 dictRef="g:coupling.g">-0.419 -0.125 0.544</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.392 -0.117 0.508</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5622 0.826 -0.0398 0.8254 0.5635 0.0347 -0.0511 0.0133 0.9986</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0099 -0.0073 0.0173</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.334 -0.985 2.319</vector3>
                     <vector3 dictRef="g:coupling.g">-0.476 -0.351 0.828</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.445 -0.328 0.774</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">-0.0587 0.0111 0.9982 0.595 0.8033 0.0261 0.8016 -0.5954 0.0537</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -7.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.176 -0.364 1.54</vector3>
                     <vector3 dictRef="g:coupling.g">-0.42 -0.13 0.549</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.392 -0.121 0.514</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.805 -0.5913 0.048 -0.0522 0.01 0.9986 0.591 0.8064 0.0228</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0013 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.119 -0.695 1.814</vector3>
                     <vector3 dictRef="g:coupling.g">-0.399 -0.248 0.647</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.373 -0.232 0.605</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4485 0.8927 -0.044 -0.058 0.0201 0.9981 0.8919 0.4502 0.0428</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0013 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.1 -0.697 1.796</vector3>
                     <vector3 dictRef="g:coupling.g">-0.392 -0.249 0.641</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.367 -0.232 0.599</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">0.0239 -0.0099 0.9997 0.5828 0.8126 -0.0059 0.8123 -0.5827 -0.0252</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0091 -0.0014 0.0106</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.226 -0.192 1.418</vector3>
                     <vector3 dictRef="g:coupling.g">-0.438 -0.068 0.506</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.409 -0.064 0.473</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.442 0.8964 -0.0341 0.8948 0.4433 0.053 -0.0627 0.0071 0.998</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1047 -0.0882 0.1929</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.044 -11.837 25.881</vector3>
                     <vector3 dictRef="g:coupling.g">-5.011 -4.224 9.235</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.685 -3.948 8.633</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5875 0.8088 -0.0246 0.8079 -0.588 -0.0397 0.0466 -0.0035 0.9989</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1045 -0.0882 0.1927</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.025 -11.829 25.854</vector3>
                     <vector3 dictRef="g:coupling.g">-5.004 -4.221 9.225</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.678 -3.946 8.624</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</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">0.1894 0.9819 -4.0E-4 0.9819 -0.1894 0.0066 -0.0064 0.0017 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">-1.6458 -1.5872 3.233</vector3>
                     <vector3 dictRef="g:coupling.mhz">-207.831 -200.428 408.259</vector3>
                     <vector3 dictRef="g:coupling.g">-74.159 -71.518 145.677</vector3>
                     <vector3 dictRef="g:coupling.ten">-69.325 -66.856 136.181</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.998 -0.0608 0.0193 0.0609 0.9981 -0.0034 -0.019 0.0045 0.9998</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0871 -0.0643 0.1513</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.358 -2.479 5.836</vector3>
                     <vector3 dictRef="g:coupling.g">-1.198 -0.884 2.083</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.12 -0.827 1.947</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</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">0.0579 0.9983 -0.0039 0.7391 -0.0454 -0.672 0.6711 -0.036 0.7405</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0177 7.0E-4 0.017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.371 0.092 2.279</vector3>
                     <vector3 dictRef="g:coupling.g">-0.846 0.033 0.813</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.791 0.031 0.76</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0619 0.9981 -0.0052 0.7889 -0.0457 0.6129 -0.6115 0.042 0.7902</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0118 -0.0028 0.0145</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.578 -0.374 1.952</vector3>
                     <vector3 dictRef="g:coupling.g">-0.563 -0.134 0.696</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.526 -0.125 0.651</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</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">0.0263 0.9994 0.0231 0.8097 -0.0078 -0.5868 0.5863 -0.0342 0.8094</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -0.0036 0.0081</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.379 -1.943 4.322</vector3>
                     <vector3 dictRef="g:coupling.g">-0.849 -0.693 1.542</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.794 -0.648 1.442</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">0.9943 -0.08 0.071 0.0806 0.9967 -0.0046 -0.0704 0.0103 0.9975</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0028 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.432 -0.375 0.807</vector3>
                     <vector3 dictRef="g:coupling.g">-0.154 -0.134 0.288</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.144 -0.125 0.269</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</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">0.0392 0.999 -0.0208 0.7666 -0.0167 0.642 -0.641 0.0411 0.7665</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0033 0.0079</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.441 -1.751 4.192</vector3>
                     <vector3 dictRef="g:coupling.g">-0.871 -0.625 1.496</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.814 -0.584 1.398</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 cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0625 0.998 -0.0035 0.9723 -0.0616 -0.2255 0.2253 -0.0107 0.9742</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0013 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.908 -0.708 1.615</vector3>
                     <vector3 dictRef="g:coupling.g">-0.324 -0.253 0.576</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.303 -0.236 0.539</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0527 0.9986 -0.0058 0.9666 -0.0495 0.2513 -0.2507 0.0189 0.9679</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0014 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.841 -0.756 1.597</vector3>
                     <vector3 dictRef="g:coupling.g">-0.3 -0.27 0.57</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.281 -0.252 0.533</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0616 0.9981 -0.006 0.996 -0.0619 -0.0637 0.0639 0.002 0.998</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0077 -0.0023 0.01</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.296 -0.091 0.387</vector3>
                     <vector3 dictRef="g:coupling.g">-0.106 -0.032 0.138</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.099 -0.03 0.129</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</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">-0.0899 0.9957 -0.0208 0.9958 0.0902 0.013 -0.0148 0.0196 0.9997</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -0.0029 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.662 -0.39 1.051</vector3>
                     <vector3 dictRef="g:coupling.g">-0.236 -0.139 0.375</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.221 -0.13 0.351</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</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">-0.1276 0.9916 -0.0227 0.9859 0.1293 0.1059 -0.1079 0.0089 0.9941</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.0044 0.0102</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.424 0.317 -0.741</vector3>
                     <vector3 dictRef="g:coupling.g">0.151 0.113 -0.264</vector3>
                     <vector3 dictRef="g:coupling.ten">0.141 0.106 -0.247</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT178553S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-12-28T19:46:22.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">3-A.</scalar>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">6.4400</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.8613 8.2336 -0.4020</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.8866 14.0533 -31.9399 -0.8613 8.2336 -0.4020</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.3368 -0.3154 202.8832 2.7182 0.2600 5.7286 21.6734 -1.5569 -34.4185 0.1537</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12103.2510 -11904.4203 -2437.5998 206.4301 46.0918 -205.9448 -10.1336 177.9505 3.4662 -3236.2278 -3254.5715 -3302.8370 -5.3870 18.5577 -13.1294</array>
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               <property dictRef="cc:virtualorbs">
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                           <scalar dataType="xsd:string">S2-1=0.</scalar>
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                           <scalar dataType="xsd:string">PG=C01 [X(C36H20Co1N10O2)]</scalar>
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