<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-C1-37</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">BASTIABS</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Molecule Name</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevB.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Oct-2019</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">ES64L-G16RevB.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">70</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">70</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UTPSSh</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">utpssh/def2svp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">symmetry=none</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=(maxcycle=128,xqc)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(cpcm,solvent=cyclohexane)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">empiricaldispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">iop(3/175=1219000,3/176=1223000)</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="2">
               <atomArray>
                  <atom elementType="Ru"
                        id="a1"
                        x3="0.84874"
                        y3="0.05923"
                        z3="1.61761"/>
                  <atom elementType="Co"
                        id="a2"
                        x3="-0.73928"
                        y3="1.38654"
                        z3="-0.18147"/>
                  <atom elementType="Co"
                        id="a3"
                        x3="-0.76606"
                        y3="-1.39387"
                        z3="-0.05582"/>
                  <atom elementType="Co"
                        id="a4"
                        x3="1.32112"
                        y3="-0.06922"
                        z3="-1.12911"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.49741"
                        y3="1.70505"
                        z3="0.40336"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-3.08645"
                        y3="1.62938"
                        z3="1.41015"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.8528"
                        y3="1.90333"
                        z3="0.14771"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-5.55105"
                        y3="2.00054"
                        z3="0.98041"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.28823"
                        y3="1.96494"
                        z3="-1.17942"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-6.34447"
                        y3="2.1203"
                        z3="-1.41037"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.35082"
                        y3="1.81683"
                        z3="-2.20608"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-4.64755"
                        y3="1.84557"
                        z3="-3.25563"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.01209"
                        y3="1.62097"
                        z3="-1.87256"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.22721"
                        y3="1.4844"
                        z3="-2.61637"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.53023"
                        y3="-1.62809"
                        z3="0.54903"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.11975"
                        y3="-1.4897"
                        z3="1.54922"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.88827"
                        y3="-1.82279"
                        z3="0.30506"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.58875"
                        y3="-1.8508"
                        z3="1.14108"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.32324"
                        y3="-1.97029"
                        z3="-1.01542"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-6.38156"
                        y3="-2.1249"
                        z3="-1.2372"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.38257"
                        y3="-1.90907"
                        z3="-2.04791"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.67871"
                        y3="-2.00634"
                        z3="-3.09351"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.04121"
                        y3="-1.7115"
                        z3="-1.72615"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.25316"
                        y3="-1.63809"
                        z3="-2.47562"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.89425"
                        y3="1.09109"
                        z3="-0.70167"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.29676"
                        y3="1.98786"
                        z3="-0.86645"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.24803"
                        y3="1.13395"
                        z3="-0.37448"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.7531"
                        y3="2.09706"
                        z3="-0.28686"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.92726"
                        y3="-0.06794"
                        z3="-0.1540"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.98735"
                        y3="-0.0658"
                        z3="0.10918"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.2260"
                        y3="-1.27217"
                        z3="-0.26618"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.71352"
                        y3="-2.23257"
                        z3="-0.09202"/>
                  <atom elementType="C"
                        id="a33"
                        x3="3.87298"
                        y3="-1.23417"
                        z3="-0.59721"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.25924"
                        y3="-2.13108"
                        z3="-0.68198"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-0.38694"
                        y3="2.61154"
                        z3="2.31248"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-0.56282"
                        y3="3.76199"
                        z3="3.28241"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.31986"
                        y3="4.41683"
                        z3="3.20316"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.61976"
                        y3="3.38575"
                        z3="4.31212"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.45572"
                        y3="4.34684"
                        z3="3.02601"/>
                  <atom elementType="C"
                        id="a40"
                        x3="0.68756"
                        y3="2.33774"
                        z3="-2.44924"/>
                  <atom elementType="C"
                        id="a41"
                        x3="0.95892"
                        y3="3.39178"
                        z3="-3.50212"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.68021"
                        y3="4.11533"
                        z3="-3.08856"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.03535"
                        y3="3.93152"
                        z3="-3.74859"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.39985"
                        y3="2.93588"
                        z3="-4.3979"/>
                  <atom elementType="C"
                        id="a45"
                        x3="0.64063"
                        y3="-2.57336"
                        z3="-2.22653"/>
                  <atom elementType="C"
                        id="a46"
                        x3="0.89162"
                        y3="-3.72453"
                        z3="-3.17777"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.04731"
                        y3="-4.25008"
                        z3="-3.39573"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.57601"
                        y3="-4.43528"
                        z3="-2.68661"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.36544"
                        y3="-3.3656"
                        z3="-4.10033"/>
                  <atom elementType="C"
                        id="a50"
                        x3="-0.43254"
                        y3="-2.39749"
                        z3="2.5380"/>
                  <atom elementType="C"
                        id="a51"
                        x3="-0.62677"
                        y3="-3.45372"
                        z3="3.60658"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.24558"
                        y3="-4.1267"
                        z3="3.58774"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.52872"
                        y3="-4.04513"
                        z3="3.40222"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.67791"
                        y3="-2.98599"
                        z3="4.59842"/>
                  <atom elementType="N"
                        id="a55"
                        x3="-2.60606"
                        y3="1.57975"
                        z3="-0.59325"/>
                  <atom elementType="N"
                        id="a56"
                        x3="-2.63593"
                        y3="-1.5870"
                        z3="-0.4520"/>
                  <atom elementType="N"
                        id="a57"
                        x3="3.23568"
                        y3="-0.07316"
                        z3="-0.81719"/>
                  <atom elementType="O"
                        id="a58"
                        x3="-1.03647"
                        y3="0.0540"
                        z3="1.1002"/>
                  <atom elementType="O"
                        id="a59"
                        x3="-0.53466"
                        y3="-0.06045"
                        z3="-1.33144"/>
                  <atom elementType="O"
                        id="a60"
                        x3="1.08512"
                        y3="1.20415"
                        z3="0.20393"/>
                  <atom elementType="O"
                        id="a61"
                        x3="1.0618"
                        y3="-1.21229"
                        z3="0.31314"/>
                  <atom elementType="O"
                        id="a62"
                        x3="-0.87629"
                        y3="2.77721"
                        z3="1.15092"/>
                  <atom elementType="O"
                        id="a63"
                        x3="0.24376"
                        y3="1.60615"
                        z3="2.74873"/>
                  <atom elementType="O"
                        id="a64"
                        x3="-0.25188"
                        y3="2.59039"
                        z3="-1.63329"/>
                  <atom elementType="O"
                        id="a65"
                        x3="1.44823"
                        y3="1.31955"
                        z3="-2.46939"/>
                  <atom elementType="O"
                        id="a66"
                        x3="-0.30397"
                        y3="-2.73235"
                        z3="-1.39311"/>
                  <atom elementType="O"
                        id="a67"
                        x3="1.42072"
                        y3="-1.57595"
                        z3="-2.33778"/>
                  <atom elementType="O"
                        id="a68"
                        x3="0.21614"
                        y3="-1.36839"
                        z3="2.88289"/>
                  <atom elementType="O"
                        id="a69"
                        x3="2.2215"
                        y3="0.08181"
                        z3="2.39468"/>
                  <atom elementType="O"
                        id="a70"
                        x3="-0.92671"
                        y3="-2.65734"
                        z3="1.3958"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a68" order="S"/>
                  <bond atomRefs2="a1 a63" order="S"/>
                  <bond atomRefs2="a1 a58" order="S"/>
                  <bond atomRefs2="a1 a60" order="S"/>
                  <bond atomRefs2="a1 a61" order="S"/>
                  <bond atomRefs2="a1 a69" order="S"/>
                  <bond atomRefs2="a2 a64" order="S"/>
                  <bond atomRefs2="a2 a62" order="S"/>
                  <bond atomRefs2="a2 a55" order="S"/>
                  <bond atomRefs2="a2 a60" order="S"/>
                  <bond atomRefs2="a2 a58" order="S"/>
                  <bond atomRefs2="a2 a59" order="S"/>
                  <bond atomRefs2="a3 a66" order="S"/>
                  <bond atomRefs2="a3 a70" order="S"/>
                  <bond atomRefs2="a3 a56" order="S"/>
                  <bond atomRefs2="a3 a61" order="S"/>
                  <bond atomRefs2="a3 a58" order="S"/>
                  <bond atomRefs2="a3 a59" order="S"/>
                  <bond atomRefs2="a4 a57" order="S"/>
                  <bond atomRefs2="a4 a65" order="S"/>
                  <bond atomRefs2="a4 a67" order="S"/>
                  <bond atomRefs2="a4 a59" order="S"/>
                  <bond atomRefs2="a4 a60" order="S"/>
                  <bond atomRefs2="a4 a61" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a55" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a56" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a62" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a67" order="S"/>
                  <bond atomRefs2="a45 a66" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a70" order="S"/>
                  <bond atomRefs2="a50 a68" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
               </bondArray>
               <formula concise="C23H27Co3N3O13Ru"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">804.1280000000004</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">2</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/3C5H5N.4C2H3O2.3Co.5O.Ru/c3*1-2-4-6-5-3-1;4*1-2(3)4;;;;;;;;;/h3*1-5H;4*1H3;;;;;;;;;/q3*-1;4*-2;3*+3;;;;;;+2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,5,13,55;19,17,21,15,23,56;29,27,31,25,33,57;36,35,62,63;41,40,64,65;46,45,66,67;51,50,68,70;2;3;4;58;59;60;61;69;1/E:3*(2,3)(4,5);4*(3,4);;;;;;;;;/CRV:3*1.3,2.3,3.3,4.3,5.3,6-1;4*2.3,3-1,4-1;;;;;;;;;/rA:70RuCoCoCoC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3CHHHC3CHHHC3CHHHC3CHHHNNNO3O3O3O3OOOOOOOO1O/rB:s1;s1;;;s5;s5;s7;s7;s9;s9;s11;s11;s13;;s15;s15;s17;s17;s19;s19;s21;s21;s23;;s25;s25;s27;s27;s29;s29;s31;s31;s33;;s35;s36;s36;s36;;s40;s41;s41;s41;;s45;s46;s46;s46;;s50;s51;s51;s51;s2s5s13;s3s15s23;s4s25s33;s1s2s3;s2s3s4;s1s2s4;s1s3s4;s2s35;s1s35;s2s40;s4s40;s3s45;s4s45;s1s50;s1;s3s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/cluster/software/Gaussian/g16_B.01/l1.exe "/cluster/work/jobs/70416/Gau-34802.inp" -scrdir="/cluster/work/jobs/70416/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">LindaWorkers=c1-37-ib</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=40</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=150GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=/cluster/home/bastiabs/rureact/cyc2/cru_oxo002.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) opt scrf=(cpcm,</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=3,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,70=2101,71=1,72=17,74=-35,116=2,124=31,175=1219000,176=1223000/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=128,8=3,13=1,38=5,53=17/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=3/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=3/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,70=2105,71=1,72=17,74=-35,116=2,124=31,175=1219000,176=1223000/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=128,8=3,13=1,38=5,53=17/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=3/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Molecule Name</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="70">102 59 59 59 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 12 1 1 1 12 12 1 1 1 12 12 1 1 1 12 12 1 1 1 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="70">101.9037000 58.9331978 58.9331978 58.9331978 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="70">0 7 7 7 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 0 1 1 1 0 0 1 1 1 0 0 1 1 1 0 0 1 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="70">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /cluster/software/Gaussian/g16_B.01/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 7 7 9 9 11 11 13 13 15 15 15 17 17 19 19 21 21 23 23 25 25 25 27 27 29 29 31 31 33 33 35 35 35 36 36 36 40 40 40 41 41 41 45 45 45 46 46 46 50 50 50 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">2 3 4 58 60 61 63 68 69 3 4 55 58 59 60 62 64 4 56 58 59 61 66 70 57 59 60 61 65 67 6 7 55 8 9 10 11 12 13 14 55 16 17 56 18 19 20 21 22 23 24 56 26 27 57 28 29 30 31 32 33 34 57 36 62 63 37 38 39 41 64 65 42 43 44 46 66 67 47 48 49 51 68 70 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="87">2.7423 2.7422 2.79 1.9549 1.8345 1.8341 2.0096 2.0098 1.5776 2.7834 2.6949 1.9214 1.8726 1.8596 1.8736 1.9308 1.948 2.695 1.9211 1.8724 1.8598 1.8735 1.9477 1.9312 1.9398 1.8668 1.8585 1.8585 1.9342 1.9342 1.0901 1.3935 1.3429 1.0911 1.3981 1.0923 1.3981 1.0911 1.3935 1.0899 1.3428 1.09 1.3935 1.3429 1.0911 1.3981 1.0923 1.3981 1.0911 1.3935 1.09 1.3428 1.0901 1.3934 1.3426 1.091 1.398 1.0923 1.398 1.091 1.3934 1.0901 1.3426 1.515 1.2713 1.2645 1.1019 1.0978 1.0978 1.5143 1.2697 1.2711 1.1022 1.0978 1.0976 1.5143 1.2697 1.2711 1.0979 1.1022 1.0975 1.515 1.2644 1.2714 1.1019 1.0977 1.0978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="194">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="194">2 2 2 2 3 3 3 3 4 4 4 4 58 58 58 58 60 60 60 61 61 63 63 68 1 1 1 1 3 3 3 3 4 4 4 4 55 55 55 55 58 58 58 59 59 60 60 62 1 1 1 1 2 2 2 2 4 4 4 4 56 56 56 56 58 58 58 59 59 61 61 66 1 1 1 1 2 2 2 2 3 3 3 3 57 57 57 57 59 59 59 59 60 60 61 65 6 6 7 5 5 8 7 7 10 9 9 12 11 11 14 16 16 17 15 15 18 17 17 20 19 19 22 21 21 24 26 26 27 25 25 28 27 27 30 29 29 32 31 31 34 36 36 62 35 35 35 37 37 38 41 41 64 40 40 40 42 42 43 46 46 66 45 45 45 47 47 48 51 51 68 50 50 50 52 52 53 2 2 5 3 3 15 4 4 25 2 1 2 4 3 4 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="194">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 27 27 27 29 29 29 31 31 31 33 33 33 35 35 35 36 36 36 36 36 36 40 40 40 41 41 41 41 41 41 45 45 45 46 46 46 46 46 46 50 50 50 51 51 51 51 51 51 55 55 55 56 56 56 57 57 57 62 63 64 65 66 67 68 70</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="194">61 63 68 69 60 63 68 69 58 63 68 69 60 61 63 68 61 63 69 68 69 68 69 69 55 59 62 64 55 60 62 64 55 58 62 64 58 59 62 64 59 60 62 60 64 62 64 64 56 59 66 70 56 61 66 70 56 58 66 70 58 59 66 70 59 61 70 61 66 66 70 70 57 59 65 67 57 61 65 67 57 60 65 67 60 61 65 67 60 61 65 67 61 65 67 67 7 55 55 8 9 9 10 11 11 12 13 13 14 55 55 17 56 56 18 19 19 20 21 21 22 23 23 24 56 56 27 57 57 28 29 29 30 31 31 32 33 33 34 57 57 62 63 63 37 38 39 38 39 39 64 65 65 42 43 44 43 44 44 66 67 67 47 48 49 48 49 49 68 70 70 52 53 54 53 54 54 5 13 13 15 23 23 25 33 33 35 35 40 40 45 45 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="194">86.343 79.7673 125.069 145.0957 86.3491 125.0382 79.7714 145.1444 84.4097 129.8324 129.8203 109.7705 85.5244 85.5219 81.9939 82.0211 82.5082 89.5484 104.9827 89.5343 105.021 95.606 88.4927 88.5078 138.7542 88.015 86.387 130.0296 95.7836 84.4243 133.4443 130.7982 136.2016 88.7172 133.3132 83.1347 93.6719 93.0161 90.3736 91.2162 83.5119 86.817 91.6596 86.8078 89.5679 89.8433 88.2713 94.9881 138.7897 88.0158 130.0506 86.3859 95.7671 84.4157 130.784 133.4955 136.1449 88.7193 83.1421 133.2645 93.6982 92.9655 91.1597 90.4741 83.5134 86.811 91.7087 86.8012 89.556 88.3008 89.8015 94.9467 90.5098 86.4553 131.3192 131.2839 134.3594 87.2877 84.6092 132.8375 134.3749 87.2929 132.8258 84.5978 90.6526 90.6694 92.7525 92.7557 87.0357 87.0357 89.2467 89.2619 81.2033 90.7688 90.7449 97.0609 123.0952 115.3854 121.5159 119.6798 118.905 121.414 120.5399 118.918 120.5412 121.4158 118.8995 119.6836 123.1 121.5221 115.3765 123.0539 115.4253 121.5181 119.679 118.9028 121.417 120.5402 118.9181 120.5407 121.4128 118.904 119.6821 123.1419 121.5174 115.3385 122.8679 115.5633 121.5634 119.72 118.856 121.4218 120.5199 118.9583 120.5202 121.4185 118.8562 119.7232 122.8685 121.5628 115.5636 116.1876 116.1556 127.6505 108.1942 110.26 110.455 108.2208 108.5506 111.0694 116.161 116.0582 127.7592 108.2593 110.3387 110.507 108.1831 108.4216 111.0372 116.1322 116.0922 127.7542 110.296 108.2527 110.5481 108.1097 111.0332 108.507 116.1557 116.1898 127.6483 108.1942 110.4654 110.2541 108.5565 108.2121 111.0676 119.6841 120.0688 120.2283 119.8358 119.9177 120.2284 119.7496 119.7764 120.1959 120.6198 124.6122 122.7589 121.6562 122.7611 121.666 124.6034 120.6145</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="194">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">58 60 61 55 58 59 56 58 59 57 60 61 58 60 61 55 58 59 56 58 59 57 60 61</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">1 1 1 2 2 2 3 3 3 4 4 4 1 1 1 2 2 2 3 3 3 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">69 68 63 60 64 62 61 66 70 59 67 65 69 68 63 60 64 62 61 66 70 59 67 65</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="24">4 3 2 3 4 1 2 4 1 1 3 2 4 3 2 3 4 1 2 4 1 1 3 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="24">-1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">194.1802</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">166.1205</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">166.1102</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.2079</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">171.852</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">174.402</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1828</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">171.8614</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">174.4017</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.9651</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">171.8907</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">171.8968</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9726</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">183.4209</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.5457</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.4982</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.5359</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.249</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.56</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.4892</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.8225</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9867</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">183.1672</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.8608</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="310">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="310">61 61 61 61 63 63 63 63 68 68 68 68 69 69 69 69 60 60 60 60 63 63 63 63 68 68 68 68 69 69 69 69 58 58 58 58 63 63 63 63 68 68 68 68 69 69 69 69 2 3 4 58 60 68 69 2 3 4 58 61 63 69 55 55 55 55 60 60 60 60 62 62 62 62 64 64 64 64 55 55 55 55 58 58 58 58 62 62 62 62 64 64 64 64 1 1 3 3 4 4 58 58 59 59 62 62 64 64 3 4 1 3 4 55 58 60 64 1 3 4 55 59 60 62 56 56 56 56 58 58 58 58 66 66 66 66 70 70 70 70 1 1 2 2 4 4 58 58 59 59 66 66 70 70 4 4 1 2 4 56 59 61 70 1 2 4 56 58 61 66 1 1 2 2 3 3 60 60 61 61 65 65 67 67 1 2 3 57 59 60 67 1 2 3 57 59 61 65 6 6 55 55 6 6 7 7 5 5 8 8 7 7 10 10 9 9 12 12 11 11 14 14 16 16 56 56 16 16 17 17 15 15 18 18 17 17 20 20 19 19 22 22 21 21 24 24 26 26 57 57 26 26 27 27 25 25 28 28 27 27 30 30 29 29 32 32 31 31 34 34 62 62 62 63 63 63 36 63 36 62 64 64 64 65 65 65 41 65 41 64 66 66 66 67 67 67 46 67 46 66 68 68 68 70 70 70 51 70 51 68</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="310">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 27 27 27 27 29 29 29 29 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 35 35 40 40 40 40 40 40 40 40 40 40 45 45 45 45 45 45 45 45 45 45 50 50 50 50 50 50 50 50 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="310">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 63 63 63 63 63 63 63 68 68 68 68 68 68 68 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 55 55 55 55 55 55 55 55 55 55 55 55 55 55 58 60 62 62 62 62 62 62 62 64 64 64 64 64 64 64 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 56 56 56 56 56 56 56 56 56 56 56 56 56 56 59 61 66 66 66 66 66 66 66 70 70 70 70 70 70 70 57 57 57 57 57 57 57 57 57 57 57 57 57 57 65 65 65 65 65 65 65 67 67 67 67 67 67 67 7 7 7 7 55 55 55 55 9 9 9 9 11 11 11 11 13 13 13 13 55 55 55 55 17 17 17 17 56 56 56 56 19 19 19 19 21 21 21 21 23 23 23 23 56 56 56 56 27 27 27 27 57 57 57 57 29 29 29 29 31 31 31 31 33 33 33 33 57 57 57 57 36 36 36 36 36 36 62 62 63 63 41 41 41 41 41 41 64 64 65 65 46 46 46 46 46 46 66 66 67 67 51 51 51 51 51 51 68 68 70 70</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="310">55 59 62 64 55 59 62 64 55 59 62 64 55 59 62 64 56 59 66 70 56 59 66 70 56 59 66 70 56 59 66 70 57 59 65 67 57 59 65 67 57 59 65 67 57 59 65 67 35 35 35 35 35 35 35 50 50 50 50 50 50 50 56 61 66 70 56 61 66 70 56 61 66 70 56 61 66 70 57 61 65 67 57 61 65 67 57 61 65 67 57 61 65 67 5 13 5 13 5 13 5 13 5 13 5 13 5 13 1 1 35 35 35 35 35 35 35 40 40 40 40 40 40 40 57 60 65 67 57 60 65 67 57 60 65 67 57 60 65 67 15 23 15 23 15 23 15 23 15 23 15 23 15 23 2 1 45 45 45 45 45 45 45 50 50 50 50 50 50 50 25 33 25 33 25 33 25 33 25 33 25 33 25 33 40 40 40 40 40 40 40 45 45 45 45 45 45 45 8 9 8 9 2 13 2 13 10 11 10 11 12 13 12 13 14 55 14 55 2 5 2 5 18 19 18 19 3 23 3 23 20 21 20 21 22 23 22 23 24 56 24 56 3 15 3 15 28 29 28 29 4 33 4 33 30 31 30 31 32 33 32 33 34 57 34 57 4 25 4 25 37 38 39 37 38 39 2 2 1 1 42 43 44 42 43 44 2 2 4 4 47 48 49 47 48 49 3 3 4 4 52 53 54 52 53 54 1 1 3 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="310">96.8179 4.5067 -176.7424 -83.2601 -79.7278 -172.0391 6.7119 100.1942 9.9604 -82.3509 96.4001 -170.1176 -151.9433 115.7454 -65.5036 27.9787 -96.7381 -4.5022 83.2483 176.6753 -9.8558 82.3802 170.1306 -96.4424 79.841 172.0769 -100.1726 -6.7456 152.0594 -115.7047 -27.9542 65.4728 179.9888 0.0021 85.8735 -85.894 105.2893 -74.6974 11.174 -160.5935 -105.2712 74.742 160.6134 -11.1541 0.0163 -179.9705 -94.0991 94.1334 -9.3755 -52.6262 22.8448 -52.9483 32.5955 -134.0516 137.5963 52.6846 9.46 -22.796 53.0258 -32.5175 134.1048 -137.5568 0.0585 179.4986 96.6041 -96.1006 -179.4397 0.0003 -82.8941 84.4012 96.0833 -84.4766 -167.3711 -0.0758 -96.58 82.86 -0.0344 167.2609 171.1533 -100.5639 82.5753 -12.0639 -94.8785 -6.5957 176.5434 81.9042 -3.8069 84.4759 -92.3849 172.9759 86.5856 174.8684 -1.9925 -96.6317 41.3931 -140.1822 90.2262 -91.3491 140.1149 -41.4604 48.1371 -133.4382 131.8215 -49.7538 -43.5499 134.8748 -138.5472 39.8775 91.6692 -98.4113 -6.5112 34.0029 -51.1471 132.3388 38.6544 -48.1567 -136.4077 45.5174 -35.8219 1.9015 -134.5341 -41.5264 45.2929 134.9846 -171.1411 100.5958 12.0576 -82.5714 94.8535 6.5904 -81.9479 -176.5769 -86.6357 -174.8988 96.563 1.934 3.7123 -84.5509 -173.0891 92.2819 -42.5818 138.9585 -91.3697 90.1705 -141.2744 40.2658 -49.2718 132.2684 -132.956 48.5843 137.4286 -41.0311 42.4711 -135.9886 -92.9785 98.4281 -45.3866 35.9659 -1.7817 134.6045 41.6472 -45.1657 -134.8192 6.5092 -33.9509 51.1957 -132.3677 -38.6536 48.15 136.4272 -86.9629 86.992 -40.7011 133.2538 -133.2027 40.7523 -46.3519 127.603 -127.5618 46.3932 44.4492 -141.5959 141.6602 -44.3849 -38.4993 2.7077 46.1096 -131.6021 46.1134 -40.9116 135.2763 38.5316 -46.0639 -2.6915 131.6338 -46.0979 40.9277 -135.2474 0.6702 -178.9376 179.9568 0.349 -3.3848 178.1931 177.2767 -1.1454 -179.9459 0.4148 0.4534 -179.1859 179.2295 -0.3937 -0.4098 179.967 179.1581 -0.3931 -0.4717 179.9771 -177.2482 1.1679 3.168 -178.416 -0.6073 179.0036 -179.983 -0.3722 3.2821 -178.263 -177.2973 1.1576 179.957 -0.4024 -0.4392 179.2015 -179.2175 0.4018 0.4231 -179.9575 -179.0661 0.3733 0.5599 179.9994 177.2955 -1.1582 -3.2239 178.3225 -0.7859 178.677 -179.9001 -0.4372 -4.2454 -178.1746 174.9298 1.0006 -179.674 -0.1313 -0.2206 179.3221 -179.3251 0.1407 0.2175 179.6833 -178.7222 0.4177 0.7528 179.8927 -174.9183 -0.9907 4.2809 178.2085 -91.8415 149.9839 26.8448 87.321 -30.8535 -153.9927 -179.4457 1.5037 -170.9101 8.1408 88.2725 -29.9403 -153.1284 -90.1704 151.6168 28.4287 -178.7006 -0.47 175.9456 -2.2865 31.4067 -86.6889 154.5884 -150.1457 91.7587 -26.964 178.5485 0.312 -175.8744 2.3627 -87.1737 154.1269 30.987 91.9979 -26.7015 -149.8414 170.7976 -8.2635 179.5079 -1.4313</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">70</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX=  0.100000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.900000  0.900000  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=131</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 64620 NPrTT= 252418 LenC2= 54489 LenP2D= 133709.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 7 Len= 274</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 805 RedAO= T EigKep= 4.12D-04 NBF= 805</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 805 1.00D-06 EigRej= -1.00D+00 NBFU= 805</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 22 out of a maximum of 420</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
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2.27849 1.66643 1.48380 2.34298 2.27951 2.36578 1.56105 2.34383 1.44776 1.62207 1.62062 1.57061 1.58959 1.45240 1.53982 1.61017 1.51388 1.56760 1.57970 1.53072 1.64975 2.41552 1.55167 2.27890 1.50207 1.66589 1.48395 2.27898 2.34373 2.36454 1.56111 1.44780 2.34333 1.62241 1.61948 1.58852 1.57227 1.45251 1.53998 1.61080 1.51395 1.56708 1.53116 1.57914 1.64953 1.58532 1.51092 2.29335 2.29294 2.35759 1.53453 1.47117 2.30999 2.35823 1.53434 2.31014 1.47107 1.59013 1.59062 1.61450 1.61530 1.51702 1.51712 1.55682 1.55670 1.43526 1.57637 1.57620 1.69108 2.14784 2.01478 2.12052 2.08837 2.07558 2.11922 2.10384 2.07541 2.10392 2.11934 2.07525 2.08858 2.14788 2.12094 2.01434 2.14708 2.01553 2.12054 2.08836 2.07553 2.11928 2.10384 2.07542 2.10391 2.11929 2.07532 2.08855 2.14867 2.12082 2.01365 2.14390 2.01694 2.12227 2.08924 2.07455 2.11936 2.10351 2.07614 2.10352 2.11931 2.07453 2.08931 2.14389 2.12230 2.01693 2.03057 2.02653 2.22597 1.88799 1.92568 1.92767 1.88969 1.89261 1.93875 2.02543 2.02650 2.23092 1.88883 1.92530 1.92921 1.88702 1.89401 1.93801 2.02515 2.02682 2.23088 1.92483 1.88874 1.92962 1.88620 1.93794 1.89504 2.02652 2.03060 2.22594 1.88801 1.92772 1.92555 1.89263 1.88963 1.93885 2.09028 2.09397 2.09850 2.09298 2.09123 2.09855 2.09113 2.09208 2.09648 2.15074 2.17142 2.14636 2.12647 2.14646 2.12649 2.17108 2.15081 3.46450 2.80445 2.80413 3.15024 3.00880 3.05360 3.14984 3.00891 3.05374 3.09624 3.00542 3.00570 3.14082 3.19426 3.08819 3.12082 3.10571 3.16607 3.16355 3.17821 3.11800 3.14113 3.18791 3.09524 1.71322 0.08923 -3.07684 -1.46079 -1.37496 -2.99896 0.11816 1.73421 0.25462 -1.36938 1.74774 -2.91940 -2.47832 2.18087 -0.98519 0.63086 -1.71155 -0.08898 1.46054 3.07621 -0.25262 1.36996 2.91947 -1.74804 1.37738 2.99995 -1.73372 -0.11805 2.48055 -2.18006 -0.63054 0.98513 3.14101 -0.00012 1.49910 -1.49923 1.89107 -1.25006 0.24916 -2.74916 -1.89097 1.25108 2.75030 -0.24802 0.00019 -3.14094 -1.64172 1.64314 -0.17157 -0.87248 0.34088 -0.90924 0.53465 -2.29250 2.47974 0.87211 0.17175 -0.34163 0.90928 -0.53489 2.29172 -2.48065 0.00113 3.12077 1.67725 -1.66491 -3.11969 -0.00005 -1.44357 1.49746 1.66522 -1.49833 -2.94185 -0.00082 -1.67698 1.44266 -0.00086 2.94017 2.96405 -1.75662 1.43132 -0.21159 -1.68504 -0.12253 3.06542 1.42250 -0.06874 1.49376 -1.60147 3.03879 1.49244 3.05495 -0.04029 -1.68321 0.70281 -2.47045 1.58305 -1.59022 2.45501 -0.71826 0.84583 -2.32743 2.30051 -0.87276 -0.76438 2.34554 -2.41414 0.69578 1.61706 -1.73869 -0.11633 0.59689 -0.91652 2.30119 0.67908 -0.86106 -2.39236 0.82661 -0.62333 0.03390 -2.33652 -0.71596 0.79800 2.37457 -2.96452 1.75708 0.21199 -1.43084 1.68408 0.12250 -1.42259 -3.06541 -1.49412 -3.05571 1.68239 0.03956 0.06686 -1.49473 -3.03981 1.60055 -0.72439 2.44828 -1.60390 1.56877 -2.47598 0.69669 -0.86647 2.30620 -2.32121 0.85146 2.39404 -0.71648 0.74446 -2.36605 -1.63988 1.73880 -0.82492 0.62545 -0.03240 2.33693 0.71751 -0.79654 -2.37259 0.11587 -0.59690 0.91662 -2.30217 -0.67966 0.86063 2.39232 -1.52238 1.52961 -0.70075 2.35124 -2.34301 0.70898 -0.80447 2.24753 -2.24006 0.81193 0.77276 -2.45844 2.46603 -0.76516 -0.66937 0.05923 0.81880 -2.29813 0.80919 -0.70774 2.36410 0.66947 -0.81863 -0.05903 2.29890 -0.80902 0.70801 -2.36403 0.00974 -3.12582 3.14034 0.00478 -0.06085 3.11250 3.09095 -0.01889 -3.14000 0.00772 0.00774 -3.12773 3.12820 -0.00636 -0.00726 3.14136 3.12546 -0.00761 -0.00923 3.14089 -3.08944 0.02033 0.06007 -3.11335 -0.00882 3.12671 -3.14082 -0.00530 0.05937 -3.11343 -3.09113 0.01925 3.14023 -0.00750 -0.00754 3.12791 -3.12794 0.00657 0.00752 -3.14116 -3.12378 0.00723 0.01086 -3.14132 3.09018 -0.02024 -0.06123 3.11154 -0.01117 3.12153 -3.13923 -0.00652 -0.06283 -3.11459 3.06616 0.01440 -3.13585 -0.00147 -0.00331 3.13108 -3.13119 0.00163 0.00319 3.13601 -3.12281 0.00620 0.01017 3.13917 -3.06594 -0.01423 0.06392 3.11564 -1.58074 2.63832 0.48806 1.54551 -0.51862 -2.66888 -3.14070 0.01827 -2.96655 0.15769 1.51473 -0.54645 -2.69655 -1.60140 2.62061 0.47051 -3.11201 0.00063 3.05594 -0.05668 0.56434 -1.49553 2.71431 -2.60268 1.62064 -0.45270 3.11008 -0.00261 -3.05504 0.05763 -1.54426 2.67005 0.51973 1.58216 -0.48671 -2.63704 2.96614 -0.15830 3.14133 -0.01745</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000027 0.000002 0.001285 0.000204</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.090111e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 7 7 9 9 11 11 13 13 15 15 15 17 17 19 19 21 21 23 23 25 25 25 27 27 29 29 31 31 33 33 35 35 35 36 36 36 40 40 40 41 41 41 45 45 45 46 46 46 50 50 50 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">2 3 4 58 60 61 63 68 69 3 4 55 58 59 60 62 64 4 56 58 59 61 66 70 57 59 60 61 65 67 6 7 55 8 9 10 11 12 13 14 55 16 17 56 18 19 20 21 22 23 24 56 26 27 57 28 29 30 31 32 33 34 57 36 62 63 37 38 39 41 64 65 42 43 44 46 66 67 47 48 49 51 68 70 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="87">2.8444 2.8438 2.9166 2.0467 1.9444 1.944 2.1185 2.1185 1.6962 2.8014 2.7111 1.9207 1.8909 1.8579 1.894 1.9366 1.9415 2.7112 1.9204 1.8906 1.8581 1.8941 1.9414 1.9368 1.9381 1.8659 1.8799 1.8801 1.9315 1.9315 1.0899 1.3934 1.343 1.091 1.398 1.0923 1.398 1.091 1.3934 1.0898 1.3428 1.0898 1.3934 1.343 1.091 1.398 1.0923 1.398 1.091 1.3934 1.0899 1.3428 1.0902 1.3935 1.3432 1.091 1.398 1.0923 1.3981 1.091 1.3935 1.0901 1.3432 1.5139 1.2696 1.2684 1.102 1.0976 1.0977 1.514 1.2701 1.2707 1.1022 1.0978 1.0974 1.514 1.2701 1.2708 1.0979 1.1022 1.0974 1.5139 1.2683 1.2697 1.102 1.0977 1.0976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="194">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="194">2 2 2 2 3 3 3 3 4 4 4 4 58 58 58 58 60 60 60 61 61 63 63 68 1 1 1 1 3 3 3 3 4 4 4 4 55 55 55 55 58 58 58 59 59 60 60 62 1 1 1 1 2 2 2 2 4 4 4 4 56 56 56 56 58 58 58 59 59 61 61 66 1 1 1 1 2 2 2 2 3 3 3 3 57 57 57 57 59 59 59 59 60 60 61 65 6 6 7 5 5 8 7 7 10 9 9 12 11 11 14 16 16 17 15 15 18 17 17 20 19 19 22 21 21 24 26 26 27 25 25 28 27 27 30 29 29 32 31 31 34 36 36 62 35 35 35 37 37 38 41 41 64 40 40 40 42 42 43 46 46 66 45 45 45 47 47 48 51 51 68 50 50 50 52 52 53 2 2 5 3 3 15 4 4 25 2 1 2 4 3 4 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="194">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 27 27 27 29 29 29 31 31 31 33 33 33 35 35 35 36 36 36 36 36 36 40 40 40 41 41 41 41 41 41 45 45 45 46 46 46 46 46 46 50 50 50 51 51 51 51 51 51 55 55 55 56 56 56 57 57 57 62 63 64 65 66 67 68 70</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="194">61 63 68 69 60 63 68 69 58 63 68 69 60 61 63 68 61 63 69 68 69 68 69 69 55 59 62 64 55 60 62 64 55 58 62 64 58 59 62 64 59 60 62 60 64 62 64 64 56 59 66 70 56 61 66 70 56 58 66 70 58 59 66 70 59 61 70 61 66 66 70 70 57 59 65 67 57 61 65 67 57 60 65 67 60 61 65 67 60 61 65 67 61 65 67 67 7 55 55 8 9 9 10 11 11 12 13 13 14 55 55 17 56 56 18 19 19 20 21 21 22 23 23 24 56 56 27 57 57 28 29 29 30 31 31 32 33 33 34 57 57 62 63 63 37 38 39 38 39 39 64 65 65 42 43 44 43 44 44 66 67 67 47 48 49 48 49 49 68 70 70 52 53 54 53 54 54 5 13 13 15 23 23 25 33 33 35 35 40 40 45 45 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="194">82.967 77.6972 122.5945 148.214 82.9627 122.5405 77.7192 148.2817 80.9876 126.5356 126.5394 117.5149 82.5722 82.5871 80.9664 81.0221 78.9727 88.4222 111.3236 88.4133 111.3609 99.3918 87.0879 87.0965 138.3607 88.8899 86.0673 130.5468 95.4787 85.0164 134.2425 130.6064 135.5502 89.4404 134.2904 82.9512 92.9384 92.8551 89.9897 91.0773 83.2174 88.2238 92.255 86.7389 89.8169 90.509 87.7044 94.5239 138.3996 88.9036 130.5705 86.0618 95.4477 85.0248 130.5763 134.2853 135.4791 89.4442 82.9535 134.2618 92.958 92.7897 91.0165 90.0847 83.2234 88.2329 92.2908 86.7431 89.787 87.7289 90.477 94.5117 90.8313 86.5718 131.3993 131.3765 135.0812 87.9234 84.291 132.3515 135.1177 87.913 132.36 84.2857 91.1074 91.1358 92.5041 92.5499 86.9201 86.9261 89.198 89.1911 82.2359 90.3187 90.3093 96.8914 123.0621 115.4386 121.4966 119.6546 118.922 121.4225 120.5414 118.9119 120.5458 121.4292 118.9028 119.6667 123.0644 121.521 115.413 123.0186 115.4814 121.4979 119.6542 118.9191 121.4257 120.5413 118.9127 120.5451 121.4264 118.9074 119.665 123.1096 121.5142 115.3736 122.8367 115.5617 121.5974 119.7047 118.8632 121.4301 120.522 118.9541 120.5226 121.4275 118.8618 119.7088 122.8359 121.5991 115.5614 116.3441 116.1095 127.5396 108.1731 110.3326 110.4491 108.2689 108.4412 111.082 116.0497 116.11 127.8213 108.2216 110.3129 110.5343 108.1208 108.5167 111.0398 116.0336 116.1285 127.819 110.2854 108.2163 110.5585 108.0734 111.036 108.5762 116.1091 116.3459 127.5383 108.175 110.4516 110.3245 108.442 108.266 111.0878 119.7642 119.9758 120.235 119.9187 119.8194 120.2379 119.8131 119.8672 120.1194 123.2297 124.4119 122.9769 121.8393 122.9831 121.8402 124.3927 123.2335</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                               size="309">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.1025863634</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">C-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">CycloHexane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.016500</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.035188</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="Ru"
                                 id="a1"
                                 x3="0.848737"
                                 y3="0.059231"
                                 z3="1.617612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Co"
                                 id="a2"
                                 x3="-0.739276"
                                 y3="1.386543"
                                 z3="-0.181471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Co"
                                 id="a3"
                                 x3="-0.766064"
                                 y3="-1.393865"
                                 z3="-0.055817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Co"
                                 id="a4"
                                 x3="1.321121"
                                 y3="-0.069219"
                                 z3="-1.129112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.497414"
                                 y3="1.705051"
                                 z3="0.403356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-3.086447"
                                 y3="1.629378"
                                 z3="1.410145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.852796"
                                 y3="1.903328"
                                 z3="0.147711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-5.551048"
                                 y3="2.000535"
                                 z3="0.980409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.288233"
                                 y3="1.964938"
                                 z3="-1.179417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-6.344474"
                                 y3="2.120299"
                                 z3="-1.410366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.350824"
                                 y3="1.816831"
                                 z3="-2.206077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-4.647551"
                                 y3="1.845568"
                                 z3="-3.25563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.012093"
                                 y3="1.620968"
                                 z3="-1.872557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.227208"
                                 y3="1.484403"
                                 z3="-2.616369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.530226"
                                 y3="-1.628093"
                                 z3="0.549027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.119752"
                                 y3="-1.489698"
                                 z3="1.549221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.888268"
                                 y3="-1.822792"
                                 z3="0.305056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.588752"
                                 y3="-1.850798"
                                 z3="1.141076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.323244"
                                 y3="-1.970286"
                                 z3="-1.015421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-6.381555"
                                 y3="-2.124896"
                                 z3="-1.237195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.382572"
                                 y3="-1.90907"
                                 z3="-2.047911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.678711"
                                 y3="-2.00634"
                                 z3="-3.09351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.041211"
                                 y3="-1.711502"
                                 z3="-1.726148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.253158"
                                 y3="-1.638085"
                                 z3="-2.47562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.894248"
                                 y3="1.091092"
                                 z3="-0.701669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.296756"
                                 y3="1.987861"
                                 z3="-0.866451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.248035"
                                 y3="1.133948"
                                 z3="-0.374475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.7531"
                                 y3="2.097063"
                                 z3="-0.286858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.927255"
                                 y3="-0.067944"
                                 z3="-0.153997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.987349"
                                 y3="-0.065801"
                                 z3="0.109177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.226003"
                                 y3="-1.272174"
                                 z3="-0.266178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.713523"
                                 y3="-2.232566"
                                 z3="-0.09202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.872983"
                                 y3="-1.234165"
                                 z3="-0.59721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.259236"
                                 y3="-2.131079"
                                 z3="-0.681976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-0.386936"
                                 y3="2.611535"
                                 z3="2.312478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-0.562821"
                                 y3="3.761989"
                                 z3="3.282406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.31986"
                                 y3="4.416835"
                                 z3="3.20316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.619755"
                                 y3="3.385745"
                                 z3="4.312125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.455719"
                                 y3="4.346842"
                                 z3="3.026008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="0.687556"
                                 y3="2.337744"
                                 z3="-2.449239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="0.95892"
                                 y3="3.39178"
                                 z3="-3.502121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.680214"
                                 y3="4.115333"
                                 z3="-3.08856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.035346"
                                 y3="3.931523"
                                 z3="-3.748588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.399848"
                                 y3="2.935882"
                                 z3="-4.397901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="0.640632"
                                 y3="-2.573357"
                                 z3="-2.226526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a46"
                                 x3="0.891619"
                                 y3="-3.724534"
                                 z3="-3.177771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.04731"
                                 y3="-4.250076"
                                 z3="-3.395727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.576014"
                                 y3="-4.435281"
                                 z3="-2.686606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.36544"
                                 y3="-3.365605"
                                 z3="-4.100333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a50"
                                 x3="-0.432535"
                                 y3="-2.397485"
                                 z3="2.537998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="-0.626769"
                                 y3="-3.453722"
                                 z3="3.606581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.245578"
                                 y3="-4.126703"
                                 z3="3.587743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.528715"
                                 y3="-4.045131"
                                 z3="3.402222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.677905"
                                 y3="-2.985987"
                                 z3="4.598422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
                                 id="a55"
                                 x3="-2.606056"
                                 y3="1.579748"
                                 z3="-0.593248">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a56"
                                 x3="-2.63593"
                                 y3="-1.587003"
                                 z3="-0.451997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a57"
                                 x3="3.235682"
                                 y3="-0.073161"
                                 z3="-0.817192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a58"
                                 x3="-1.036467"
                                 y3="0.053999"
                                 z3="1.100198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a59"
                                 x3="-0.534664"
                                 y3="-0.060451"
                                 z3="-1.331444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a60"
                                 x3="1.085115"
                                 y3="1.204152"
                                 z3="0.203929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a61"
                                 x3="1.061796"
                                 y3="-1.212293"
                                 z3="0.313138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a62"
                                 x3="-0.876289"
                                 y3="2.777207"
                                 z3="1.150922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a63"
                                 x3="0.243757"
                                 y3="1.606146"
                                 z3="2.748726">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a64"
                                 x3="-0.251882"
                                 y3="2.590391"
                                 z3="-1.633289">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a65"
                                 x3="1.44823"
                                 y3="1.319546"
                                 z3="-2.469392">
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                           </atom>
                           <atom elementType="O"
                                 id="a66"
                                 x3="-0.303973"
                                 y3="-2.732347"
                                 z3="-1.393114">
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                              </property>
                           </atom>
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                                 id="a67"
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                                 y3="-1.575945"
                                 z3="-2.337781">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a68"
                                 x3="0.216139"
                                 y3="-1.368392"
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                           <atom elementType="O"
                                 id="a69"
                                 x3="2.221501"
                                 y3="0.081811"
                                 z3="2.394684">
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                           </atom>
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                                 id="a70"
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                                 y3="-2.657341"
                                 z3="1.395795">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a68" order="S"/>
                           <bond atomRefs2="a1 a63" order="S"/>
                           <bond atomRefs2="a1 a58" order="S"/>
                           <bond atomRefs2="a1 a60" order="S"/>
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                           <bond atomRefs2="a2 a59" order="S"/>
                           <bond atomRefs2="a3 a66" order="S"/>
                           <bond atomRefs2="a3 a70" order="S"/>
                           <bond atomRefs2="a3 a56" order="S"/>
                           <bond atomRefs2="a3 a61" order="S"/>
                           <bond atomRefs2="a3 a58" order="S"/>
                           <bond atomRefs2="a3 a59" order="S"/>
                           <bond atomRefs2="a4 a57" order="S"/>
                           <bond atomRefs2="a4 a65" order="S"/>
                           <bond atomRefs2="a4 a67" order="S"/>
                           <bond atomRefs2="a4 a59" order="S"/>
                           <bond atomRefs2="a4 a60" order="S"/>
                           <bond atomRefs2="a4 a61" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a55" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a55" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a56" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a56" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a57" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a62" order="S"/>
                           <bond atomRefs2="a35 a63" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a40 a65" order="S"/>
                           <bond atomRefs2="a40 a64" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a45 a67" order="S"/>
                           <bond atomRefs2="a45 a66" order="S"/>
                           <bond atomRefs2="a46 a48" order="S"/>
                           <bond atomRefs2="a46 a47" order="S"/>
                           <bond atomRefs2="a46 a49" order="S"/>
                           <bond atomRefs2="a50 a51" order="S"/>
                           <bond atomRefs2="a50 a70" order="S"/>
                           <bond atomRefs2="a50 a68" order="S"/>
                           <bond atomRefs2="a51 a52" order="S"/>
                           <bond atomRefs2="a51 a54" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                        </bondArray>
                        <formula concise="C23H27Co3N3O13Ru"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">804.1280000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/3C5H5N.4C2H3O2.3Co.5O.Ru/c3*1-2-4-6-5-3-1;4*1-2(3)4;;;;;;;;;/h3*1-5H;4*1H3;;;;;;;;;/q3*-1;4*-2;3*+3;;;;;;+2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,5,13,55;19,17,21,15,23,56;29,27,31,25,33,57;36,35,62,63;41,40,64,65;46,45,66,67;51,50,68,70;2;3;4;58;59;60;61;69;1/E:3*(2,3)(4,5);4*(3,4);;;;;;;;;/CRV:3*1.3,2.3,3.3,4.3,5.3,6-1;4*2.3,3-1,4-1;;;;;;;;;/rA:70RuCoCoCoC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3CHHHC3CHHHC3CHHHC3CHHHNNNO3O3O3O3OOOOOOOO1O/rB:s1;s1;;;s5;s5;s7;s7;s9;s9;s11;s11;s13;;s15;s15;s17;s17;s19;s19;s21;s21;s23;;s25;s25;s27;s27;s29;s29;s31;s31;s33;;s35;s36;s36;s36;;s40;s41;s41;s41;;s45;s46;s46;s46;;s50;s51;s51;s51;s2s5s13;s3s15s23;s4s25s33;s1s2s3;s2s3s4;s1s2s4;s1s3s4;s2s35;s1s35;s2s40;s4s40;s3s45;s4s45;s1s50;s1;s3s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1034783 0.0700816 0.0679093</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.8069 -0.1396 -4.5454</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.1862</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-193.7532 -267.7324 -274.9395</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5740 1.8354 -0.4936</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">51.7218 -22.2574 -29.4644 -0.5740 1.8354 -0.4936</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">102.2457 6.1493 60.4078 108.5241 1.3828 -14.6381 -29.8646 1.4199 37.4472 -5.2542</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9524.7573 -6403.3013 -5572.9885 14.1313 98.0997 7.7012 57.0939 -105.0319 -16.6104 -2897.0743 -2956.1418 -1731.3159 -7.3010 -97.3200 15.5963</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="Ru"
                                 id="a1"
                                 x3="0.897425"
                                 y3="0.064975"
                                 z3="1.761275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Co"
                                 id="a2"
                                 x3="-0.727882"
                                 y3="1.396269"
                                 z3="-0.156122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Co"
                                 id="a3"
                                 x3="-0.754846"
                                 y3="-1.402145"
                                 z3="-0.028947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Co"
                                 id="a4"
                                 x3="1.339787"
                                 y3="-0.069503"
                                 z3="-1.118486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.490515"
                                 y3="1.71027"
                                 z3="0.411992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-3.086568"
                                 y3="1.644298"
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                           <bond atomRefs2="a50 a51" order="S"/>
                           <bond atomRefs2="a50 a70" order="S"/>
                           <bond atomRefs2="a50 a68" order="S"/>
                           <bond atomRefs2="a51 a52" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                           <bond atomRefs2="a51 a54" order="S"/>
                        </bondArray>
                        <formula concise="C23H27Co3N3O13Ru"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">804.1280000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/3C5H5N.4C2H3O2.3Co.5O.Ru/c3*1-2-4-6-5-3-1;4*1-2(3)4;;;;;;;;;/h3*1-5H;4*1H3;;;;;;;;;/q3*-1;4*-2;3*+3;;;;;;+2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,5,13,55;19,17,21,15,23,56;29,27,31,25,33,57;36,35,62,63;41,40,64,65;46,45,66,67;51,50,68,70;2;3;4;58;59;60;61;69;1/E:3*(2,3)(4,5);4*(3,4);;;;;;;;;/CRV:3*1.3,2.3,3.3,4.3,5.3,6-1;4*2.3,3-1,4-1;;;;;;;;;/rA:70RuCoCoCoC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3CHHHC3CHHHC3CHHHC3CHHHNNNO3O3O3O3OOOOOOOO1O/rB:;;;;s5;s5;s7;s7;s9;s9;s11;s11;s13;;s15;s15;s17;s17;s19;s19;s21;s21;s23;;s25;s25;s27;s27;s29;s29;s31;s31;s33;;s35;s36;s36;s36;;s40;s41;s41;s41;;s45;s46;s46;s46;;s50;s51;s51;s51;s2s5s13;s3s15s23;s4s25s33;s1s2s3;s2s3s4;s1s2s4;s1s3s4;s2s35;s1s35;s2s40;s4s40;s3s45;s4s45;s1s50;s1;s3s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1001995 0.0689442 0.0670365</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 44.</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= 832 829 832 832 832 MxSgAt= 70 MxSgA2= 70.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 64620 NPrTT= 252418 LenC2= 54271 LenP2D= 132893.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 7 Len= 274</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 805 RedAO= T EigKep= 4.10D-04 NBF= 805</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 805 1.00D-06 EigRej= -1.00D+00 NBFU= 805</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 44.</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= 835 822 825 828 835 MxSgAt= 70 MxSgA2= 70.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7550</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="70">Ru Co Co Co C H C H C H C H C H C H C H C H C H C H C H C H C H C H C H C C H H H C C H H H C C H H H C C H H H N N N O O O O O O O O O O O O O</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="70">99 59 59 59 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">-0.00000 0.02441 0.02415 -0.00148 -0.00000 0.00001 0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00001 -0.00000 0.00001 0.00007 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00023 0.00001 0.00008 0.00001 0.00033 -0.00003 -0.00023 0.00001 0.00033 -0.00003 0.00007 0.00001 -0.00154 0.00190 -0.00008 -0.00004 0.00009 0.00013 0.00014 -0.00001 -0.00001 0.00001 0.00013 0.00014 -0.00001 -0.00001 0.00001 -0.00154 0.00190 -0.00008 0.00009 -0.00004 0.00240 0.00238 -0.00022 0.00155 0.00095 0.00212 0.00209 -0.00006 0.01046 0.00263 -0.00057 0.00261 -0.00057 0.01053 0.09683 -0.00007</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">0.00039 25.82166 25.54499 -1.56976 -0.00430 0.03036 0.07369 0.05375 0.00111 0.00302 0.00388 0.00030 -0.25696 0.03457 -0.00202 0.03070 0.07802 0.05271 -0.00035 0.00330 0.00241 0.00015 -0.25699 0.03441 0.09064 0.04528 0.37211 -0.13082 -0.25496 0.03130 0.37181 -0.13134 0.08224 0.04613 -1.72798 2.13525 -0.35834 -0.16720 0.39681 0.14162 0.15599 -0.02435 -0.03832 0.02733 0.14129 0.15202 -0.03823 -0.02356 0.02760 -1.73570 2.13881 -0.35805 0.40322 -0.16721 0.77459 0.76952 -0.07014 -0.93886 -0.57367 -1.28294 -1.26428 0.03412 -6.34036 -1.59256 0.34522 -1.58456 0.34797 -6.38412 -58.70044 0.04072</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">0.00014 9.21381 9.11509 -0.56013 -0.00153 0.01083 0.02629 0.01918 0.00040 0.00108 0.00138 0.00011 -0.09169 0.01234 -0.00072 0.01096 0.02784 0.01881 -0.00012 0.00118 0.00086 0.00006 -0.09170 0.01228 0.03234 0.01616 0.13278 -0.04668 -0.09098 0.01117 0.13267 -0.04686 0.02934 0.01646 -0.61659 0.76191 -0.12786 -0.05966 0.14159 0.05053 0.05566 -0.00869 -0.01367 0.00975 0.05041 0.05425 -0.01364 -0.00841 0.00985 -0.61934 0.76318 -0.12776 0.14388 -0.05966 0.27639 0.27458 -0.02503 -0.33501 -0.20470 -0.45778 -0.45113 0.01217 -2.26240 -0.56827 0.12318 -0.56541 0.12416 -2.27801 -20.94578 0.01453</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">0.00013 8.61318 8.52089 -0.52362 -0.00143 0.01013 0.02458 0.01793 0.00037 0.00101 0.00129 0.00010 -0.08571 0.01153 -0.00067 0.01024 0.02602 0.01758 -0.00012 0.00110 0.00080 0.00005 -0.08572 0.01148 0.03023 0.01510 0.12412 -0.04364 -0.08505 0.01044 0.12402 -0.04381 0.02743 0.01539 -0.57639 0.71224 -0.11953 -0.05577 0.13236 0.04724 0.05203 -0.00812 -0.01278 0.00912 0.04713 0.05071 -0.01275 -0.00786 0.00921 -0.57897 0.71343 -0.11943 0.13450 -0.05577 0.25838 0.25668 -0.02339 -0.31317 -0.19135 -0.42794 -0.42172 0.01138 -2.11492 -0.53122 0.11515 -0.52855 0.11607 -2.12951 -19.58036 0.01358</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="70">0.112989 -0.058482 -0.054016 0.001721 0.001815 0.002694 0.000892 0.000763 0.000591 0.000357 0.000341 0.000188 0.000529 -0.000047 0.001839 0.002692 0.000904 0.000768 0.000601 0.000362 0.000348 0.000195 0.000551 -0.000031 0.001053 -0.000098 0.000473 0.000846 0.001676 0.001119 0.000439 0.000809 0.001008 -0.000165 -0.002631 -0.001356 -0.001174 -0.000771 -0.000236 -0.001213 -0.000620 -0.000513 -0.000425 -0.000435 -0.001204 -0.000622 -0.000419 -0.000520 -0.000436 -0.002373 -0.001288 -0.001153 -0.000191 -0.000725 0.003100 0.003122 -0.000075 -0.043451 -0.009869 0.072382 0.070735 -0.003461 -0.031479 -0.001978 -0.001134 -0.002052 -0.001078 -0.031615 -0.711506 -0.003304</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="70">0.123331 0.012532 0.007429 0.015206 -0.001072 -0.001041 -0.000360 -0.000335 -0.000438 -0.000211 -0.000312 -0.000263 -0.000762 -0.000692 -0.001050 -0.001059 -0.000352 -0.000337 -0.000429 -0.000205 -0.000287 -0.000246 -0.000713 -0.000623 -0.001482 -0.000886 -0.002092 -0.000463 -0.000742 -0.000649 -0.001960 -0.000347 -0.001175 -0.000419 0.005392 0.002473 0.002268 0.000750 0.001065 -0.000518 -0.000095 0.000096 -0.000021 -0.000223 -0.000217 0.000077 0.000089 0.000255 -0.000123 0.004540 0.001958 0.002012 0.000888 0.000373 -0.001691 -0.001581 -0.003195 0.111593 0.025048 -0.030627 -0.031700 -0.003942 0.011453 0.001177 -0.000818 0.001973 -0.000842 0.001843 1.389270 -0.003929</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="70">-0.236320 0.045950 0.046587 -0.016927 -0.000743 -0.001653 -0.000532 -0.000428 -0.000152 -0.000146 -0.000029 0.000075 0.000233 0.000739 -0.000789 -0.001633 -0.000551 -0.000431 -0.000172 -0.000157 -0.000061 0.000051 0.000161 0.000653 0.000429 0.000984 0.001619 -0.000383 -0.000934 -0.000470 0.001521 -0.000462 0.000166 0.000584 -0.002761 -0.001118 -0.001094 0.000021 -0.000829 0.001732 0.000716 0.000418 0.000446 0.000658 0.001421 0.000544 0.000330 0.000265 0.000559 -0.002167 -0.000670 -0.000860 -0.000698 0.000352 -0.001409 -0.001541 0.003269 -0.068142 -0.015179 -0.041755 -0.039034 0.007403 0.020026 0.000801 0.001952 0.000079 0.001919 0.029772 -0.677764 0.007233</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="70">0.005968 -0.093559 0.097483 -0.001814 -0.001096 -0.001714 -0.000513 -0.000355 -0.000298 -0.000171 -0.000197 -0.000156 -0.000505 -0.000351 0.001103 0.001658 0.000524 0.000347 0.000316 0.000182 0.000232 0.000184 0.000582 0.000439 0.001034 0.001563 0.000717 0.000925 -0.000073 -0.000045 -0.000954 -0.001030 -0.001310 -0.001774 -0.007101 -0.001958 -0.000628 -0.001319 -0.001300 -0.000126 0.000066 0.000124 -0.000105 0.000035 0.000133 -0.000058 0.000127 -0.000117 -0.000038 0.007160 0.001929 0.000670 0.001288 0.001253 -0.001486 0.001624 -0.000214 0.000597 0.001121 0.027320 -0.028984 -0.005097 -0.002595 0.001881 -0.001200 -0.001835 0.001266 0.002879 0.023258 0.004811</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="70">0.114789 0.042785 0.033700 -0.038913 0.000556 0.000108 0.000371 0.000107 0.000417 0.000257 0.000603 0.000451 0.001155 0.001192 0.000461 -0.000040 0.000329 0.000077 0.000393 0.000243 0.000588 0.000441 0.001120 0.001179 -0.002610 -0.002357 -0.002149 -0.000965 -0.001089 -0.000628 -0.002062 -0.000868 -0.002475 -0.002158 -0.000644 -0.000934 -0.000134 -0.000942 -0.000305 -0.000096 -0.000055 -0.000120 0.000154 -0.000078 -0.000074 -0.000030 0.000157 -0.000089 -0.000069 -0.001337 -0.001153 -0.000215 -0.000433 -0.001091 0.002261 0.002141 -0.004016 -0.023321 0.015485 -0.005246 -0.002948 -0.002877 -0.003074 -0.000779 0.000822 -0.000509 0.000707 -0.004206 0.020979 -0.003273</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="70">-0.018168 0.006185 -0.003403 -0.001161 -0.000277 -0.000039 -0.000126 -0.000034 -0.000123 -0.000071 -0.000184 -0.000142 -0.000398 -0.000496 0.000277 -0.000016 0.000106 0.000024 0.000137 0.000072 0.000195 0.000160 0.000457 0.000587 -0.001362 -0.002124 -0.000364 -0.000430 0.000003 0.000014 0.000727 0.000445 0.001555 0.002292 0.003028 0.002375 0.001173 0.001831 0.000661 -0.001589 -0.000906 -0.000806 -0.000646 -0.000497 0.001768 0.000963 0.000671 0.000824 0.000572 -0.003684 -0.002638 -0.001452 -0.000810 -0.001847 -0.000797 0.000784 0.000334 -0.008287 -0.002035 0.012204 -0.012981 -0.000298 0.053471 -0.004138 0.000005 0.004033 0.000215 -0.052142 -0.098249 0.001375</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">-0.2864 0.0483 0.9569 -0.0073 0.9986 -0.0526 0.9581 0.022 0.2856</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2716 0.1242 0.1473</vector3>
                     <vector3 dictRef="g:coupling.mhz">6.655 -3.044 -3.61</vector3>
                     <vector3 dictRef="g:coupling.g">2.375 -1.086 -1.288</vector3>
                     <vector3 dictRef="g:coupling.ten">2.22 -1.016 -1.204</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Ru</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">99</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8149 0.5383 -0.2151 -0.1164 0.5155 0.8489 -0.5679 0.6667 -0.4827</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1316 0.0438 0.0877</vector3>
                     <vector3 dictRef="g:coupling.mhz">-16.616 5.536 11.079</vector3>
                     <vector3 dictRef="g:coupling.g">-5.929 1.975 3.953</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.542 1.847 3.696</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</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">0.8034 -0.5724 -0.164 -0.1301 -0.4375 0.8898 0.5811 0.6935 0.4259</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1304 0.0433 0.087</vector3>
                     <vector3 dictRef="g:coupling.mhz">-16.461 5.472 10.989</vector3>
                     <vector3 dictRef="g:coupling.g">-5.874 1.953 3.921</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.491 1.825 3.666</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</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">0.6192 0.0323 0.7846 0.0122 0.9986 -0.0508 0.7852 -0.041 -0.6179</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0477 0.0152 0.0324</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.021 1.925 4.096</vector3>
                     <vector3 dictRef="g:coupling.g">-2.149 0.687 1.462</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.009 0.642 1.366</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</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">0.2936 0.9458 0.139 -0.2312 -0.0709 0.9703 0.9276 -0.317 0.1978</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -9.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.195 -0.115 0.31</vector3>
                     <vector3 dictRef="g:coupling.g">-0.07 -0.041 0.111</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.065 -0.038 0.103</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3634 0.9301 -0.0539 -0.0017 0.0585 0.9983 0.9316 -0.3627 0.0229</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0017 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.912 -0.883 1.795</vector3>
                     <vector3 dictRef="g:coupling.g">-0.325 -0.315 0.64</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.304 -0.295 0.599</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2369 0.0034 0.9715 0.3185 0.945 0.0743 0.9178 -0.3271 0.2249</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.084 -0.073 0.156</vector3>
                     <vector3 dictRef="g:coupling.g">-0.03 -0.026 0.056</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.028 -0.024 0.052</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">0.1855 0.8009 0.5694 -0.229 -0.5282 0.8176 0.9556 -0.2821 0.0854</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.235 -0.233 0.468</vector3>
                     <vector3 dictRef="g:coupling.g">-0.084 -0.083 0.167</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.078 -0.078 0.156</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.241 0.9692 0.0517 -0.3956 0.0494 0.9171 0.8863 -0.2415 0.3953</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -3.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.07 -0.045 0.115</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 -0.016 0.041</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.015 0.038</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">0.2707 0.9626 -0.0072 -0.3595 0.108 0.9269 0.893 -0.2483 0.3754</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.138 -0.135 0.273</vector3>
                     <vector3 dictRef="g:coupling.g">-0.049 -0.048 0.097</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.046 -0.045 0.091</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">-0.5281 0.263 0.8074 0.3352 0.9382 -0.0863 0.7802 -0.2251 0.5836</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.065 -0.049 0.114</vector3>
                     <vector3 dictRef="g:coupling.g">-0.023 -0.018 0.041</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.016 0.038</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">-0.594 0.2558 0.7627 0.3392 0.9394 -0.0509 0.7295 -0.2284 0.6447</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.173 -0.166 0.339</vector3>
                     <vector3 dictRef="g:coupling.g">-0.062 -0.059 0.121</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.058 -0.055 0.113</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">0.3263 0.9453 -9.0E-4 -0.6017 0.2084 0.7711 0.7291 -0.251 0.6367</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.126 -0.104 0.23</vector3>
                     <vector3 dictRef="g:coupling.g">-0.045 -0.037 0.082</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.042 -0.035 0.077</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7942 -0.0892 -0.601 0.2152 0.9664 0.141 0.5682 -0.2413 0.7867</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.485 -0.45 0.935</vector3>
                     <vector3 dictRef="g:coupling.g">-0.173 -0.16 0.334</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.162 -0.15 0.312</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">-0.2878 0.9378 -0.1941 -0.2197 0.1326 0.9665 0.9322 0.3208 0.1678</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -9.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.194 -0.115 0.309</vector3>
                     <vector3 dictRef="g:coupling.g">-0.069 -0.041 0.11</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.065 -0.038 0.103</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">-0.3539 0.9351 0.0159 0.0137 -0.0118 0.9998 0.9352 0.3541 -0.0086</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0016 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.9 -0.871 1.771</vector3>
                     <vector3 dictRef="g:coupling.g">-0.321 -0.311 0.632</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.3 -0.291 0.591</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2333 0.0706 0.9698 -0.3087 0.9404 -0.1427 0.9221 0.3326 0.1976</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.084 -0.073 0.156</vector3>
                     <vector3 dictRef="g:coupling.g">-0.03 -0.026 0.056</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.028 -0.024 0.052</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">-0.1833 0.7729 -0.6074 -0.2156 0.5712 0.792 0.9591 0.2761 0.062</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.234 -0.232 0.466</vector3>
                     <vector3 dictRef="g:coupling.g">-0.083 -0.083 0.166</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.078 -0.077 0.155</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2283 0.9658 -0.1231 -0.3933 0.0241 0.9191 0.8906 0.2582 0.3743</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -3.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.07 -0.045 0.115</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 -0.016 0.041</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.015 0.038</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">-0.2668 0.9629 -0.0417 -0.3523 -0.0572 0.9341 0.897 0.2639 0.3545</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.138 -0.135 0.273</vector3>
                     <vector3 dictRef="g:coupling.g">-0.049 -0.048 0.097</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.046 -0.045 0.091</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">-0.5301 -0.1925 0.8258 -0.3209 0.947 0.0147 0.7849 0.2572 0.5638</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.065 -0.049 0.114</vector3>
                     <vector3 dictRef="g:coupling.g">-0.023 -0.017 0.041</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.016 0.038</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">-0.5998 -0.1773 0.7803 -0.3184 0.9475 -0.0294 0.7341 0.266 0.6247</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.173 -0.167 0.34</vector3>
                     <vector3 dictRef="g:coupling.g">-0.062 -0.059 0.121</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.058 -0.056 0.113</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">-0.3137 0.9466 -0.0739 -0.6023 -0.1382 0.7862 0.734 0.2912 0.6135</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.126 -0.104 0.231</vector3>
                     <vector3 dictRef="g:coupling.g">-0.045 -0.037 0.082</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.042 -0.035 0.077</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7951 0.0236 -0.6061 -0.1959 0.9557 -0.2198 0.574 0.2935 0.7645</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.489 -0.452 0.941</vector3>
                     <vector3 dictRef="g:coupling.g">-0.174 -0.161 0.336</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.163 -0.151 0.314</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">0.2606 0.7368 0.6239 0.6625 -0.6066 0.4396 0.7023 0.2987 -0.6462</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0016 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.305 -0.218 0.523</vector3>
                     <vector3 dictRef="g:coupling.g">-0.109 -0.078 0.186</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.102 -0.073 0.174</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">-0.0463 0.8517 0.522 0.8353 -0.2536 0.4877 -0.5478 -0.4587 0.6997</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0019 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.213 -1.04 2.252</vector3>
                     <vector3 dictRef="g:coupling.g">-0.433 -0.371 0.804</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.405 -0.347 0.751</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3089 0.9476 -0.0816 0.7281 0.2909 0.6207 -0.6119 -0.1323 0.7798</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0011 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.308 -0.144 0.452</vector3>
                     <vector3 dictRef="g:coupling.g">-0.11 -0.051 0.161</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.103 -0.048 0.151</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">-0.5855 0.6537 -0.4794 0.0869 0.6386 0.7646 0.806 0.406 -0.4307</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.521 -0.454 0.975</vector3>
                     <vector3 dictRef="g:coupling.g">-0.186 -0.162 0.348</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.174 -0.152 0.325</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3412 0.038 0.9392 0.0102 0.999 -0.0441 0.9399 -0.0246 -0.3405</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -7.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.178 -0.1 0.278</vector3>
                     <vector3 dictRef="g:coupling.g">-0.064 -0.036 0.099</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.06 -0.033 0.093</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3289 0.0416 0.9435 0.0088 0.9989 -0.0471 0.9443 -0.0237 -0.3282</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.367 -0.347 0.714</vector3>
                     <vector3 dictRef="g:coupling.g">-0.131 -0.124 0.255</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.122 -0.116 0.238</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3277 0.9448 -0.0029 0.7229 -0.2488 0.6447 -0.6083 0.2133 0.7645</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0011 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.308 -0.144 0.452</vector3>
                     <vector3 dictRef="g:coupling.g">-0.11 -0.051 0.161</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.103 -0.048 0.151</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">0.5982 0.6832 0.4189 0.0757 -0.5685 0.8192 0.7978 -0.4583 -0.3918</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.521 -0.454 0.975</vector3>
                     <vector3 dictRef="g:coupling.g">-0.186 -0.162 0.348</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.174 -0.151 0.325</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2457 -0.6838 0.6871 0.6748 0.6295 0.3852 0.6959 -0.369 -0.6161</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0016 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.304 -0.218 0.523</vector3>
                     <vector3 dictRef="g:coupling.g">-0.109 -0.078 0.186</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.101 -0.073 0.174</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0652 0.8011 -0.595 0.8404 0.2774 0.4656 -0.538 0.5304 0.6552</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0019 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.209 -1.038 2.247</vector3>
                     <vector3 dictRef="g:coupling.g">-0.431 -0.37 0.802</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.403 -0.346 0.75</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8128 0.5259 -0.2505 0.3293 -0.0601 0.9423 -0.4805 0.8484 0.222</matrix>
                     <vector3 dictRef="g:coupling.au">-0.007 -0.0032 0.0102</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.943 -0.427 1.37</vector3>
                     <vector3 dictRef="g:coupling.g">-0.336 -0.152 0.489</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.315 -0.142 0.457</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">-0.2153 -0.5038 0.8366 0.912 0.2026 0.3567 -0.3492 0.8397 0.4158</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0022 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.31 -0.289 0.599</vector3>
                     <vector3 dictRef="g:coupling.g">-0.11 -0.103 0.214</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.103 -0.096 0.2</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">-0.2811 -0.3291 0.9015 0.9461 0.0627 0.3179 -0.1611 0.9422 0.2938</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0013 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.79 -0.672 1.462</vector3>
                     <vector3 dictRef="g:coupling.g">-0.282 -0.24 0.522</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.264 -0.224 0.488</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6377 0.666 -0.3869 0.6592 -0.2121 0.7214 -0.3984 0.7152 0.5743</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0014 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.842 -0.735 1.576</vector3>
                     <vector3 dictRef="g:coupling.g">-0.3 -0.262 0.563</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.281 -0.245 0.526</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5711 -0.5313 0.6258 0.648 0.1762 0.741 -0.5039 0.8287 0.2436</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.593 -0.501 1.094</vector3>
                     <vector3 dictRef="g:coupling.g">-0.212 -0.179 0.39</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.198 -0.167 0.365</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">0.5581 0.7352 0.3847 0.8298 -0.4985 -0.2509 -0.0073 -0.4592 0.8883</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0011 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.194 -0.149 0.343</vector3>
                     <vector3 dictRef="g:coupling.g">-0.069 -0.053 0.122</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.065 -0.05 0.114</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">-0.3501 0.7938 0.4973 0.9358 0.2723 0.2241 -0.0425 -0.5438 0.8381</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.093 -0.082 0.175</vector3>
                     <vector3 dictRef="g:coupling.g">-0.033 -0.029 0.063</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.031 -0.027 0.058</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4184 0.729 0.5417 0.9021 0.2641 0.3414 -0.1058 -0.6315 0.7681</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.307 -0.279 0.585</vector3>
                     <vector3 dictRef="g:coupling.g">-0.109 -0.099 0.209</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.102 -0.093 0.195</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">-0.1187 0.8032 0.5837 0.9834 0.1761 -0.0425 0.1369 -0.569 0.8108</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.253 -0.24 0.493</vector3>
                     <vector3 dictRef="g:coupling.g">-0.09 -0.086 0.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.084 -0.08 0.165</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">0.075 0.9075 0.4133 0.9951 -0.095 0.0279 -0.0646 -0.4092 0.9101</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.238 -0.235 0.473</vector3>
                     <vector3 dictRef="g:coupling.g">-0.085 -0.084 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.079 -0.078 0.158</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5367 0.7117 -0.4532 0.8438 0.4512 -0.2906 0.0023 0.5384 0.8427</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0011 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.194 -0.149 0.342</vector3>
                     <vector3 dictRef="g:coupling.g">-0.069 -0.053 0.122</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.065 -0.05 0.114</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">0.3703 0.7369 -0.5656 0.9284 -0.2734 0.2516 -0.0308 0.6183 0.7854</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.093 -0.082 0.175</vector3>
                     <vector3 dictRef="g:coupling.g">-0.033 -0.029 0.062</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.031 -0.027 0.058</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">0.14 0.7459 -0.6512 0.9789 -0.2032 -0.0223 0.149 0.6344 0.7586</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.252 -0.24 0.492</vector3>
                     <vector3 dictRef="g:coupling.g">-0.09 -0.086 0.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.084 -0.08 0.164</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4381 0.6639 -0.606 0.8944 -0.2548 0.3676 -0.0897 0.7031 0.7055</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.306 -0.279 0.586</vector3>
                     <vector3 dictRef="g:coupling.g">-0.109 -0.1 0.209</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.102 -0.093 0.195</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0964 0.8628 -0.4963 0.9936 0.1132 0.0037 -0.0594 0.4927 0.8681</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.239 -0.235 0.474</vector3>
                     <vector3 dictRef="g:coupling.g">-0.085 -0.084 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.08 -0.078 0.158</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">0.8023 -0.561 -0.204 0.3328 0.1365 0.9331 0.4956 0.8165 -0.2962</matrix>
                     <vector3 dictRef="g:coupling.au">-0.007 -0.0032 0.0102</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.945 -0.427 1.372</vector3>
                     <vector3 dictRef="g:coupling.g">-0.337 -0.152 0.489</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.315 -0.142 0.458</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">-0.2052 0.5799 0.7884 0.9087 -0.1864 0.3736 0.3636 0.7931 -0.4887</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0022 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.31 -0.29 0.6</vector3>
                     <vector3 dictRef="g:coupling.g">-0.111 -0.103 0.214</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.103 -0.097 0.2</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2736 0.4133 0.8685 0.9454 -0.0508 0.322 0.1772 0.9092 -0.3769</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0013 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.791 -0.673 1.465</vector3>
                     <vector3 dictRef="g:coupling.g">-0.282 -0.24 0.523</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.264 -0.225 0.489</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">-0.5615 0.5947 0.5754 0.6453 -0.1207 0.7544 0.5181 0.7948 -0.316</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.593 -0.501 1.094</vector3>
                     <vector3 dictRef="g:coupling.g">-0.212 -0.179 0.39</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.198 -0.167 0.365</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">-0.6255 0.7093 0.325 0.6633 0.2641 0.7002 0.4108 0.6536 -0.6357</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0014 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.842 -0.735 1.577</vector3>
                     <vector3 dictRef="g:coupling.g">-0.3 -0.262 0.563</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.281 -0.245 0.526</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2234 0.4684 0.8548 0.4 0.8438 -0.3578 0.8889 -0.262 0.3758</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0021 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.094 -0.079 0.173</vector3>
                     <vector3 dictRef="g:coupling.g">-0.034 -0.028 0.062</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.031 -0.026 0.058</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">-0.2355 -0.3762 0.8961 -0.3875 0.8819 0.2684 0.8913 0.284 0.3535</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0021 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.094 -0.079 0.173</vector3>
                     <vector3 dictRef="g:coupling.g">-0.033 -0.028 0.062</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.031 -0.026 0.058</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</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">0.0106 0.9989 -0.0449 0.8323 0.0161 0.5542 -0.5543 0.0432 0.8312</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0028 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.124 -0.106 0.23</vector3>
                     <vector3 dictRef="g:coupling.g">-0.044 -0.038 0.082</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.041 -0.035 0.077</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</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">0.5128 0.0351 0.8578 0.8584 -0.0337 -0.5118 0.0109 0.9988 -0.0474</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0824 -0.0296 0.112</vector3>
                     <vector3 dictRef="g:coupling.mhz">5.964 2.14 -8.104</vector3>
                     <vector3 dictRef="g:coupling.g">2.128 0.764 -2.892</vector3>
                     <vector3 dictRef="g:coupling.ten">1.989 0.714 -2.703</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6435 0.0427 0.7642 0.7653 0.0206 0.6433 0.0117 0.9989 -0.0459</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0283 0.0032 0.0252</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.05 -0.23 -1.82</vector3>
                     <vector3 dictRef="g:coupling.g">0.732 -0.082 -0.649</vector3>
                     <vector3 dictRef="g:coupling.ten">0.684 -0.077 -0.607</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1681 -0.6243 0.7629 -0.1715 0.7436 0.6462 0.9707 0.2394 -0.0179</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0529 -0.0263 0.0792</vector3>
                     <vector3 dictRef="g:coupling.mhz">3.828 1.905 -5.732</vector3>
                     <vector3 dictRef="g:coupling.g">1.366 0.68 -2.045</vector3>
                     <vector3 dictRef="g:coupling.ten">1.277 0.635 -1.912</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1787 0.6882 0.7032 -0.1821 -0.6792 0.711 0.9669 -0.2551 0.0039</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0525 -0.0259 0.0784</vector3>
                     <vector3 dictRef="g:coupling.mhz">3.798 1.873 -5.671</vector3>
                     <vector3 dictRef="g:coupling.g">1.355 0.668 -2.023</vector3>
                     <vector3 dictRef="g:coupling.ten">1.267 0.625 -1.892</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7011 0.7002 0.1348 -0.6573 0.708 -0.2583 -0.2763 0.0925 0.9566</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0091 9.0E-4 0.0082</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.659 -0.065 -0.594</vector3>
                     <vector3 dictRef="g:coupling.g">0.235 -0.023 -0.212</vector3>
                     <vector3 dictRef="g:coupling.ten">0.22 -0.022 -0.198</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0284 0.7338 -0.6788 0.9988 0.0478 0.01 -0.0398 0.6777 0.7343</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0379 -0.0316 0.0695</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.743 2.289 -5.032</vector3>
                     <vector3 dictRef="g:coupling.g">0.979 0.817 -1.796</vector3>
                     <vector3 dictRef="g:coupling.ten">0.915 0.764 -1.678</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5162 0.6677 0.5364 0.8209 0.2069 0.5323 0.2444 0.7151 -0.6549</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.002 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.261 0.145 -0.406</vector3>
                     <vector3 dictRef="g:coupling.g">0.093 0.052 -0.145</vector3>
                     <vector3 dictRef="g:coupling.ten">0.087 0.048 -0.135</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7641 0.6276 -0.1491 -0.5834 0.771 0.2554 0.2753 -0.1082 0.9553</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 1.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.165 -0.007 -0.158</vector3>
                     <vector3 dictRef="g:coupling.g">0.059 -0.002 -0.057</vector3>
                     <vector3 dictRef="g:coupling.ten">0.055 -0.002 -0.053</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5292 0.606 -0.5939 0.8179 -0.178 0.5472 -0.2259 0.7753 0.5898</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.002 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.259 0.144 -0.403</vector3>
                     <vector3 dictRef="g:coupling.g">0.092 0.051 -0.144</vector3>
                     <vector3 dictRef="g:coupling.ten">0.086 0.048 -0.135</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7513 -0.6533 -0.0933 0.599 0.7344 -0.3193 0.2771 0.1839 0.9431</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 1.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.164 -0.007 -0.157</vector3>
                     <vector3 dictRef="g:coupling.g">0.059 -0.003 -0.056</vector3>
                     <vector3 dictRef="g:coupling.ten">0.055 -0.002 -0.052</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0437 0.7913 0.6099 0.9978 -0.0651 0.013 -0.05 -0.6079 0.7924</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0382 -0.0319 0.07</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.763 2.305 -5.068</vector3>
                     <vector3 dictRef="g:coupling.g">0.986 0.823 -1.808</vector3>
                     <vector3 dictRef="g:coupling.ten">0.922 0.769 -1.691</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 cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8813 -0.0316 -0.4715 0.4725 0.0367 0.8806 0.0106 0.9988 -0.0473</matrix>
                     <vector3 dictRef="g:coupling.au">-0.7236 -0.6706 1.3942</vector3>
                     <vector3 dictRef="g:coupling.mhz">52.357 48.524 -100.881</vector3>
                     <vector3 dictRef="g:coupling.g">18.682 17.315 -35.997</vector3>
                     <vector3 dictRef="g:coupling.ten">17.464 16.186 -33.65</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.67802745e+00 -5.49177384e-02 -1.78829738e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="70">44 27 27 27 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 6 1 1 1 6 6 1 1 1 6 6 1 1 1 6 6 1 1 1 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.083833035 0.000584189 -0.002859165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006193501 0.007659090 -0.008587686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006343884 -0.008274195 -0.007858537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005554843 -0.000775828 -0.016079721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000043452 -0.000037819 -0.000002430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000099482 0.000166840 -0.000063501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004184 -0.000031400 -0.000004873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007893 -0.000008696 -0.000001587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000031256 -0.000009805 -0.000039158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002748 0.000003117 0.000000526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000057126 0.000005897 0.000046236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000015704 0.000007711 0.000010830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000188491 0.000001644 -0.000005192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008055 -0.000023197 0.000021123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000051314 0.000023916 -0.000012440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000097363 -0.000157510 -0.000043909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004155 0.000034530 -0.000003592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008063 0.000009399 -0.000003343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000032795 0.000007214 -0.000041933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002359 -0.000000925 0.000000068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000060134 0.000000445 0.000045646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000015257 -0.000004775 0.000010897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000191678 0.000002628 -0.000001393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009285 0.000027846 0.000019192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000401829 0.000132773 -0.000031588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000032142 0.000043224 -0.000159077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000140885 0.000107313 -0.000036182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006883 -0.000011175 0.000007635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008425 -0.000000422 0.000024703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003108 -0.000000643 0.000008823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000141044 -0.000115048 -0.000025906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005855 0.000010552 0.000005552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000404505 -0.000142517 -0.000030435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000030588 -0.000058344 -0.000156565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003583006 0.009659358 0.002550433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000176922 -0.000564328 -0.000696551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000015010 0.000119233 0.000004024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006617 0.000009054 -0.000024663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000139465 0.000129037 0.000109382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001143564 -0.000976798 -0.000022462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000084906 0.000151392 0.000106882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010619 0.000011257 -0.000003396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009829 0.000040349 -0.000046423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000024366 -0.000029223 0.000039461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001168549 0.000949880 -0.000118757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000093149 -0.000140082 0.000120233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008716 -0.000041707 -0.000043296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009069 -0.000010624 -0.000006474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000024221 0.000035645 0.000035049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003750439 -0.009325434 0.003379017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000168453 0.000501668 -0.000742748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000016058 -0.000118428 0.000012569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000136150 -0.000121195 0.000117451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005442 -0.000013741 -0.000024582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000022452 -0.000174718 0.000105840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000022161 0.000185570 0.000080273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000755571 0.000003757 -0.000004007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040749475 0.000155569 -0.005613190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001264829 0.000016023 0.000253838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008614689 0.037552952 -0.045115242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007837175 -0.041642755 -0.041557368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000374288 -0.001617757 0.001228328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007378735 0.020145158 0.016131517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001033286 -0.000139462 0.000780069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000519744 0.000608294 -0.000477534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001037718 0.000231479 0.000769670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000535780 -0.000639991 -0.000415822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007692466 -0.018456638 0.017854539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.138581404 0.002621936 0.085998609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000411953 0.001709240 0.001082310</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.138581404</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014589122</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /cluster/software/Gaussian/g16_B.01/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7563</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7579</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7579</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7581</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7583</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7585</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7586</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7586</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7586</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7586</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7586</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7586</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7586</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7586</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7586</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7586</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7586</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7586</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7586</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7586</scalar>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-6276.83462765419</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6276.83462873660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001082413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6276.83462873677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6276.83462874088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6276.83462874159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6276.83462874239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6276.83462874255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000153</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">-6276.83462874</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7586</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.188031392960e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.415192985363e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.203316624927e+04</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= 20132659200 LenX= 20131124292 LenY= 20130376932</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7586</scalar>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /cluster/software/Gaussian/g16_B.01/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="70">Ru Co Co Co C H C H C H C H C H C H C H C H C H C H C H C H C H C H C H C C H H H C C H H H C C H H H C C H H H N N N O O O O O O O O O O O O O</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="70">99 59 59 59 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">-0.00000 0.01787 0.01771 0.00004 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00013 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00013 0.00000 0.00002 0.00000 0.00011 -0.00001 -0.00008 0.00000 0.00011 -0.00001 0.00001 0.00000 -0.00178 0.00202 -0.00009 -0.00003 0.00011 0.00008 0.00003 -0.00000 -0.00000 0.00000 0.00008 0.00003 -0.00000 -0.00000 0.00000 -0.00180 0.00202 -0.00009 0.00011 -0.00003 0.00112 0.00112 -0.00012 -0.00001 0.00017 0.00307 0.00304 -0.00016 0.01445 0.00111 -0.00044 0.00111 -0.00044 0.01452 0.10721 -0.00015</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">0.00046 18.90216 18.73920 0.04032 0.00012 0.00848 0.03019 0.03407 0.00487 -0.00115 -0.00962 -0.00158 -0.14225 0.01948 0.00252 0.00878 0.03312 0.03362 0.00401 -0.00092 -0.01035 -0.00184 -0.14280 0.01911 0.02111 0.01822 0.12276 -0.04381 -0.09411 0.00744 0.12228 -0.04424 0.01192 0.01904 -2.00559 2.26882 -0.39450 -0.11822 0.50741 0.08547 0.03059 -0.01606 -0.01524 0.01641 0.08507 0.02864 -0.01508 -0.01602 0.01695 -2.02019 2.27380 -0.39538 0.51335 -0.11809 0.36219 0.36172 -0.03869 0.00528 -0.10104 -1.85897 -1.84124 0.09516 -8.76045 -0.67283 0.26606 -0.67242 0.26842 -8.80149 -64.98991 0.09394</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">0.00016 6.74476 6.68661 0.01439 0.00004 0.00303 0.01077 0.01216 0.00174 -0.00041 -0.00343 -0.00056 -0.05076 0.00695 0.00090 0.00313 0.01182 0.01200 0.00143 -0.00033 -0.00369 -0.00066 -0.05096 0.00682 0.00753 0.00650 0.04380 -0.01563 -0.03358 0.00265 0.04363 -0.01578 0.00425 0.00680 -0.71565 0.80957 -0.14077 -0.04218 0.18106 0.03050 0.01091 -0.00573 -0.00544 0.00586 0.03036 0.01022 -0.00538 -0.00572 0.00605 -0.72085 0.81135 -0.14108 0.18318 -0.04214 0.12924 0.12907 -0.01380 0.00188 -0.03605 -0.66333 -0.65700 0.03396 -3.12595 -0.24008 0.09494 -0.23994 0.09578 -3.14059 -23.19002 0.03352</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">0.00015 6.30508 6.25073 0.01345 0.00004 0.00283 0.01007 0.01136 0.00162 -0.00038 -0.00321 -0.00053 -0.04745 0.00650 0.00084 0.00293 0.01105 0.01121 0.00134 -0.00031 -0.00345 -0.00061 -0.04763 0.00638 0.00704 0.00608 0.04095 -0.01461 -0.03139 0.00248 0.04079 -0.01476 0.00397 0.00635 -0.66899 0.75680 -0.13159 -0.03943 0.16925 0.02851 0.01020 -0.00536 -0.00508 0.00547 0.02838 0.00955 -0.00503 -0.00534 0.00565 -0.67386 0.75846 -0.13189 0.17124 -0.03939 0.12081 0.12066 -0.01290 0.00176 -0.03370 -0.62009 -0.61417 0.03174 -2.92217 -0.22443 0.08875 -0.22429 0.08954 -2.93586 -21.67830 0.03133</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="70">0.101169 -0.022542 -0.020157 0.006897 0.001558 0.002515 0.000809 0.000711 0.000475 0.000321 0.000298 0.000158 0.000384 -0.000046 0.001578 0.002513 0.000818 0.000715 0.000484 0.000326 0.000306 0.000164 0.000403 -0.000032 0.000645 -0.000296 0.000752 0.000728 0.001276 0.000964 0.000719 0.000692 0.000602 -0.000352 -0.001872 -0.001449 -0.001090 -0.000687 -0.000126 -0.001067 -0.000540 -0.000491 -0.000382 -0.000403 -0.001060 -0.000540 -0.000377 -0.000495 -0.000405 -0.001595 -0.001372 -0.001065 -0.000077 -0.000636 0.002130 0.002149 -0.000116 -0.059382 -0.006732 0.077676 0.076517 -0.004341 -0.039551 -0.001377 -0.000967 -0.001404 -0.000936 -0.039773 -0.765946 -0.004152</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="70">0.120041 -0.005549 -0.008000 0.009898 -0.000885 -0.000992 -0.000377 -0.000319 -0.000326 -0.000198 -0.000321 -0.000243 -0.000597 -0.000605 -0.000856 -0.000990 -0.000366 -0.000319 -0.000317 -0.000191 -0.000298 -0.000228 -0.000553 -0.000548 -0.001519 -0.000848 -0.001380 -0.000500 -0.000859 -0.000625 -0.001259 -0.000387 -0.001266 -0.000435 0.004859 0.002970 0.002310 0.000922 0.001033 -0.000490 -0.000123 0.000065 -0.000044 -0.000210 -0.000223 0.000020 0.000054 0.000208 -0.000120 0.004149 0.002473 0.002105 0.000889 0.000565 -0.001442 -0.001347 -0.002800 0.122507 0.011253 -0.028735 -0.032627 -0.000658 0.022732 0.000332 -0.000845 0.000829 -0.000807 0.010869 1.446437 -0.000748</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="70">-0.221210 0.028091 0.028157 -0.016795 -0.000673 -0.001523 -0.000432 -0.000392 -0.000149 -0.000123 0.000023 0.000086 0.000213 0.000651 -0.000722 -0.001523 -0.000452 -0.000396 -0.000168 -0.000134 -0.000008 0.000064 0.000150 0.000579 0.000874 0.001144 0.000628 -0.000228 -0.000418 -0.000339 0.000540 -0.000306 0.000664 0.000787 -0.002988 -0.001521 -0.001220 -0.000235 -0.000907 0.001556 0.000662 0.000426 0.000426 0.000614 0.001283 0.000520 0.000323 0.000286 0.000525 -0.002554 -0.001102 -0.001040 -0.000812 0.000071 -0.000688 -0.000802 0.002916 -0.063126 -0.004521 -0.048941 -0.043890 0.004999 0.016819 0.001044 0.001812 0.000575 0.001742 0.028904 -0.680492 0.004900</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="70">0.005975 -0.054061 0.055498 -0.000601 -0.000904 -0.001535 -0.000434 -0.000324 -0.000247 -0.000152 -0.000206 -0.000135 -0.000395 -0.000297 0.000930 0.001510 0.000449 0.000321 0.000267 0.000164 0.000238 0.000160 0.000465 0.000371 0.000851 0.001315 0.000604 0.000751 -0.000073 -0.000045 -0.000785 -0.000848 -0.001110 -0.001484 -0.007524 -0.002206 -0.000699 -0.001446 -0.001329 -0.000117 0.000016 0.000084 -0.000102 0.000022 0.000138 -0.000006 0.000123 -0.000076 -0.000023 0.007640 0.002200 0.000744 0.001328 0.001387 -0.000932 0.001058 -0.000187 0.000115 0.000744 0.022073 -0.023198 -0.005217 -0.002172 0.000493 -0.000646 -0.000430 0.000662 0.002847 0.023602 0.005261</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="70">0.111109 0.018705 0.013739 -0.010914 0.000713 0.000405 0.000399 0.000157 0.000404 0.000255 0.000555 0.000409 0.001009 0.001005 0.000631 0.000267 0.000363 0.000129 0.000384 0.000243 0.000540 0.000401 0.000983 0.000995 -0.002555 -0.002099 -0.001660 -0.000951 -0.001171 -0.000671 -0.001587 -0.000868 -0.002434 -0.001916 0.000187 -0.000823 -0.000113 -0.000877 -0.000174 0.000075 -0.000001 -0.000088 0.000159 -0.000048 0.000093 0.000016 0.000160 -0.000064 -0.000039 -0.000533 -0.001066 -0.000197 -0.000303 -0.001037 0.001912 0.001834 -0.003557 -0.040895 0.010864 0.001275 0.002900 -0.000103 -0.002586 -0.000035 0.000298 0.000072 0.000238 -0.003990 -0.000565 -0.000543</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="70">-0.017124 0.001801 0.001217 -0.001151 -0.000304 -0.000141 -0.000126 -0.000044 -0.000116 -0.000069 -0.000172 -0.000125 -0.000350 -0.000416 0.000299 0.000087 0.000114 0.000036 0.000123 0.000070 0.000188 0.000143 0.000399 0.000497 -0.001053 -0.001905 -0.000408 -0.000439 0.000033 0.000019 0.000602 0.000470 0.001289 0.002067 0.002096 0.002170 0.000856 0.001657 0.000449 -0.001415 -0.000753 -0.000741 -0.000567 -0.000449 0.001574 0.000810 0.000595 0.000763 0.000519 -0.002757 -0.002520 -0.001156 -0.000609 -0.001716 -0.000627 0.000656 0.000293 -0.008330 -0.000877 0.025277 -0.026810 -0.000277 0.065289 -0.002659 -0.000239 0.002682 0.000463 -0.065170 -0.100916 0.000798</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">-0.2969 0.0481 0.9537 -0.0252 0.998 -0.0581 0.9546 0.0413 0.2951</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2567 0.1209 0.1358</vector3>
                     <vector3 dictRef="g:coupling.mhz">6.289 -2.962 -3.327</vector3>
                     <vector3 dictRef="g:coupling.g">2.244 -1.057 -1.187</vector3>
                     <vector3 dictRef="g:coupling.ten">2.098 -0.988 -1.11</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Ru</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">99</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7605 0.6307 -0.1547 -0.2406 0.495 0.8349 0.6031 -0.5977 0.5282</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0712 0.0238 0.0474</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.989 3.001 5.987</vector3>
                     <vector3 dictRef="g:coupling.g">-3.207 1.071 2.136</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.998 1.001 1.997</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</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">0.7469 -0.658 -0.0956 -0.2564 -0.4177 0.8717 0.6135 0.6265 0.4807</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0708 0.0235 0.0473</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.942 2.972 5.971</vector3>
                     <vector3 dictRef="g:coupling.g">-3.191 1.06 2.13</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.983 0.991 1.992</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</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">0.3636 0.0416 0.9306 0.0917 0.9926 -0.0802 0.9271 -0.1144 -0.357</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0211 0.0099 0.0112</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.666 1.255 1.411</vector3>
                     <vector3 dictRef="g:coupling.g">-0.951 0.448 0.504</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.889 0.419 0.471</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</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">0.2593 0.9455 0.1971 -0.3165 -0.1097 0.9422 0.9125 -0.3067 0.2708</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.16 -0.118 0.278</vector3>
                     <vector3 dictRef="g:coupling.g">-0.057 -0.042 0.099</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.054 -0.039 0.093</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3321 0.7263 -0.6019 0.1441 0.5915 0.7933 0.9322 -0.3502 0.0917</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0016 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.841 -0.83 1.671</vector3>
                     <vector3 dictRef="g:coupling.g">-0.3 -0.296 0.596</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.281 -0.277 0.557</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2962 -0.0492 0.9539 0.2716 0.9531 0.1335 0.9157 -0.2986 0.2689</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.074 -0.07 0.143</vector3>
                     <vector3 dictRef="g:coupling.g">-0.026 -0.025 0.051</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.023 0.048</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">-0.2479 -0.4447 0.8607 0.1776 0.8525 0.4916 0.9524 -0.2747 0.1324</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.221 -0.22 0.441</vector3>
                     <vector3 dictRef="g:coupling.g">-0.079 -0.079 0.157</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.074 -0.073 0.147</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2579 0.9656 0.0337 -0.42 0.0806 0.904 0.8701 -0.2472 0.4263</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.053 -0.047 0.1</vector3>
                     <vector3 dictRef="g:coupling.g">-0.019 -0.017 0.036</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.018 -0.016 0.033</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">-0.4637 -0.3286 0.8228 0.0646 0.9137 0.4013 0.8836 -0.2392 0.4024</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.128 -0.128 0.255</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.046 0.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.043 0.085</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">-0.5435 0.2658 0.7962 0.3456 0.9353 -0.0763 0.7649 -0.2337 0.6002</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.055 -0.051 0.107</vector3>
                     <vector3 dictRef="g:coupling.g">-0.02 -0.018 0.038</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.019 -0.017 0.036</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">-0.6305 0.1925 0.752 0.2918 0.9565 -3.0E-4 0.7193 -0.2192 0.6592</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.155 -0.152 0.306</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.054 0.109</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.051 0.102</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">0.433 0.8917 -0.132 -0.5505 0.3775 0.7446 0.7138 -0.2498 0.6543</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.099 -0.095 0.194</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.034 0.069</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.032 0.065</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8176 0.022 -0.5754 0.1189 0.9713 0.2062 0.5634 -0.237 0.7915</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.406 -0.389 0.795</vector3>
                     <vector3 dictRef="g:coupling.g">-0.145 -0.139 0.284</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.135 -0.13 0.265</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">-0.257 0.9338 -0.2489 -0.3045 0.1662 0.9379 0.9172 0.3168 0.2417</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.16 -0.117 0.277</vector3>
                     <vector3 dictRef="g:coupling.g">-0.057 -0.042 0.099</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.039 0.092</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">-0.3249 0.7819 0.5321 0.1374 -0.5176 0.8445 0.9357 0.3475 0.0607</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.832 -0.818 1.65</vector3>
                     <vector3 dictRef="g:coupling.g">-0.297 -0.292 0.589</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.277 -0.273 0.55</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2928 0.1254 0.9479 -0.2616 0.943 -0.2056 0.9197 0.3082 0.2433</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.074 -0.069 0.143</vector3>
                     <vector3 dictRef="g:coupling.g">-0.026 -0.025 0.051</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.023 0.048</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">-0.2542 0.5803 0.7737 -0.1476 0.7674 -0.624 0.9558 0.2728 0.1094</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.22 -0.219 0.438</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.078 0.156</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.073 0.146</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2444 0.9637 -0.1078 -0.4189 -0.0047 0.908 0.8745 0.2671 0.4049</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.053 -0.046 0.1</vector3>
                     <vector3 dictRef="g:coupling.g">-0.019 -0.017 0.036</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.018 -0.015 0.033</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">-0.4585 0.5755 0.6772 0.0457 0.7763 -0.6287 0.8875 0.2573 0.3822</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.128 -0.127 0.255</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.045 0.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.042 0.085</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">-0.5447 -0.1988 0.8147 -0.3329 0.9429 0.0076 0.7697 0.2671 0.5798</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.056 -0.051 0.107</vector3>
                     <vector3 dictRef="g:coupling.g">-0.02 -0.018 0.038</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.019 -0.017 0.036</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">-0.6345 -0.1154 0.7642 -0.2712 0.9592 -0.0803 0.7238 0.2582 0.6399</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.155 -0.152 0.307</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.054 0.11</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.051 0.102</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">-0.3746 0.9272 -0.0024 -0.5856 -0.2345 0.7759 0.7188 0.2921 0.6308</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.1 -0.096 0.195</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.034 0.07</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.032 0.065</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8158 -0.0815 -0.5726 -0.1032 0.9536 -0.2827 0.5691 0.2897 0.7695</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.409 -0.392 0.802</vector3>
                     <vector3 dictRef="g:coupling.g">-0.146 -0.14 0.286</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.136 -0.131 0.267</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">0.2849 0.7847 0.5506 0.6903 -0.5665 0.4501 -0.6651 -0.2518 0.7031</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0017 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.262 -0.231 0.492</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.082 0.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.077 0.164</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">-0.1296 0.8843 0.4485 0.8457 -0.1376 0.5156 -0.5177 -0.4461 0.7301</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0018 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.071 -0.955 2.026</vector3>
                     <vector3 dictRef="g:coupling.g">-0.382 -0.341 0.723</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.357 -0.319 0.676</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2747 0.9611 -0.0294 0.6456 0.2071 0.7351 0.7126 0.1829 -0.6773</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -9.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.207 -0.127 0.333</vector3>
                     <vector3 dictRef="g:coupling.g">-0.074 -0.045 0.119</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.069 -0.042 0.111</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">-0.5017 0.849 -0.1659 0.3493 0.3743 0.859 0.7914 0.373 -0.4843</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.458 -0.43 0.888</vector3>
                     <vector3 dictRef="g:coupling.g">-0.163 -0.154 0.317</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.153 -0.144 0.296</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4555 0.0272 0.8898 0.0137 0.9992 -0.0375 0.8901 -0.0293 -0.4548</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.136 -0.116 0.252</vector3>
                     <vector3 dictRef="g:coupling.g">-0.049 -0.041 0.09</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.039 0.084</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0093 0.9989 -0.0449 0.39 0.0377 0.92 0.9208 -0.0261 -0.3893</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.334 -0.332 0.666</vector3>
                     <vector3 dictRef="g:coupling.g">-0.119 -0.119 0.238</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.111 -0.111 0.222</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2976 0.9535 -0.0489 0.6405 -0.1614 0.7508 0.7079 -0.2547 -0.6587</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -9.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.206 -0.127 0.332</vector3>
                     <vector3 dictRef="g:coupling.g">-0.073 -0.045 0.119</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.069 -0.042 0.111</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">0.5199 0.8488 0.0959 0.3406 -0.3089 0.888 0.7834 -0.429 -0.4497</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.455 -0.428 0.883</vector3>
                     <vector3 dictRef="g:coupling.g">-0.162 -0.153 0.315</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.152 -0.143 0.295</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2658 0.7417 -0.6158 0.7035 0.586 0.4022 -0.6592 0.3263 0.6775</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0017 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.26 -0.23 0.49</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.082 0.175</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.077 0.164</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1501 0.8395 -0.5222 0.8483 0.1618 0.5041 -0.5077 0.5187 0.6879</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0018 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.06 -0.946 2.006</vector3>
                     <vector3 dictRef="g:coupling.g">-0.378 -0.338 0.716</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.353 -0.316 0.669</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7818 0.5426 -0.3072 0.3268 0.063 0.943 -0.5311 0.8376 0.128</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0028 0.01</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.962 -0.373 1.335</vector3>
                     <vector3 dictRef="g:coupling.g">-0.343 -0.133 0.476</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.321 -0.125 0.445</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">-0.5046 -0.4909 0.7102 0.7868 0.0771 0.6123 -0.3554 0.8678 0.3474</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0023 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.327 -0.309 0.636</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.11 0.227</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.103 0.212</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">-0.2133 -0.2559 0.9429 0.9591 0.1289 0.252 -0.186 0.9581 0.218</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.761 -0.648 1.409</vector3>
                     <vector3 dictRef="g:coupling.g">-0.272 -0.231 0.503</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.254 -0.216 0.47</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7331 0.6172 -0.2858 0.5298 -0.2547 0.809 -0.4265 0.7444 0.5137</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0013 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.834 -0.71 1.544</vector3>
                     <vector3 dictRef="g:coupling.g">-0.298 -0.253 0.551</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.278 -0.237 0.515</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5509 -0.4882 0.6769 0.6395 0.2742 0.7182 -0.5362 0.8285 0.1612</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.581 -0.475 1.057</vector3>
                     <vector3 dictRef="g:coupling.g">-0.207 -0.17 0.377</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.194 -0.159 0.352</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">0.3803 0.8294 0.4092 0.9242 -0.3237 -0.2029 0.0358 -0.4553 0.8896</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.167 -0.14 0.306</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.05 0.109</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.056 -0.047 0.102</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">-0.2941 0.8181 0.4942 0.9558 0.2488 0.1569 -0.0054 -0.5185 0.8551</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.078 -0.072 0.15</vector3>
                     <vector3 dictRef="g:coupling.g">-0.028 -0.026 0.054</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.026 -0.024 0.05</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4407 0.7269 0.5267 0.8941 0.3033 0.3296 -0.0799 -0.6161 0.7836</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.279 -0.264 0.543</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.094 0.194</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.093 -0.088 0.181</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">-0.2703 0.7768 0.5687 0.9505 0.3094 0.0292 0.1533 -0.5485 0.822</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.226 -0.219 0.445</vector3>
                     <vector3 dictRef="g:coupling.g">-0.081 -0.078 0.159</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 -0.073 0.148</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">-0.4403 0.8293 0.3442 0.8968 0.3877 0.213 -0.0432 -0.4025 0.9144</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.218 -0.216 0.434</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.077 0.155</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.072 0.145</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3587 0.7979 -0.4844 0.9324 0.2809 -0.2276 0.0456 0.5333 0.8447</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.166 -0.14 0.306</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.05 0.109</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.056 -0.047 0.102</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">0.3097 0.7641 -0.5659 0.9508 -0.2525 0.1795 0.0057 0.5937 0.8047</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.078 -0.072 0.15</vector3>
                     <vector3 dictRef="g:coupling.g">-0.028 -0.026 0.053</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.026 -0.024 0.05</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">0.2885 0.7171 -0.6345 0.9432 -0.3269 0.0595 0.1648 0.6156 0.7706</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.225 -0.219 0.444</vector3>
                     <vector3 dictRef="g:coupling.g">-0.08 -0.078 0.158</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 -0.073 0.148</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4563 0.6649 -0.5914 0.8875 -0.2915 0.357 -0.065 0.6878 0.723</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.279 -0.264 0.543</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.094 0.194</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.093 -0.088 0.181</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4044 0.8066 -0.4312 0.9138 -0.3373 0.2261 -0.0369 0.4855 0.8735</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.218 -0.216 0.435</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.077 0.155</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.072 0.145</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">0.771 -0.5823 -0.2579 0.3274 0.015 0.9448 0.5463 0.8128 -0.2022</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0028 0.01</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.964 -0.373 1.338</vector3>
                     <vector3 dictRef="g:coupling.g">-0.344 -0.133 0.477</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.322 -0.125 0.446</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">-0.4943 0.5616 0.6636 0.7863 -0.0367 0.6167 0.3707 0.8266 -0.4234</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0023 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.328 -0.31 0.638</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.111 0.227</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.103 0.213</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2072 0.3434 0.9161 0.957 -0.1231 0.2626 0.203 0.9311 -0.3031</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.762 -0.648 1.41</vector3>
                     <vector3 dictRef="g:coupling.g">-0.272 -0.231 0.503</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.254 -0.216 0.47</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">-0.5412 0.5569 0.63 0.6351 -0.2203 0.7403 0.5511 0.8008 -0.2345</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.582 -0.475 1.057</vector3>
                     <vector3 dictRef="g:coupling.g">-0.208 -0.17 0.377</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.194 -0.159 0.353</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">0.7215 -0.6537 -0.2283 0.5351 0.317 0.7831 0.4395 0.6871 -0.5785</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0013 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.835 -0.711 1.546</vector3>
                     <vector3 dictRef="g:coupling.g">-0.298 -0.254 0.552</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.279 -0.237 0.516</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1392 0.7462 0.651 0.4794 0.626 -0.6151 0.8665 -0.2265 0.4448</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0015 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.07 -0.059 0.129</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 -0.021 0.046</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.02 0.043</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">-0.1546 -0.6741 0.7223 -0.4698 0.6933 0.5465 0.8691 0.2548 0.4239</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0015 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.07 -0.06 0.129</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 -0.021 0.046</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.02 0.043</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</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">0.0101 0.9989 -0.0449 0.8346 0.0163 0.5507 -0.5508 0.043 0.8335</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0025 0.0053</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.109 -0.095 0.204</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.034 0.073</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.036 -0.032 0.068</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</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">0.6891 0.0265 0.7241 0.7245 -0.0406 -0.688 0.0112 0.9988 -0.0472</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1023 -0.0206 0.1229</vector3>
                     <vector3 dictRef="g:coupling.mhz">7.406 1.487 -8.893</vector3>
                     <vector3 dictRef="g:coupling.g">2.643 0.531 -3.173</vector3>
                     <vector3 dictRef="g:coupling.ten">2.47 0.496 -2.966</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7412 -0.0409 -0.67 0.6711 0.0252 0.7409 0.0134 0.9988 -0.0461</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0166 0.0053 0.0113</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.201 -0.383 -0.818</vector3>
                     <vector3 dictRef="g:coupling.g">0.428 -0.137 -0.292</vector3>
                     <vector3 dictRef="g:coupling.ten">0.401 -0.128 -0.273</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0816 -0.5818 0.8092 -0.1947 0.787 0.5855 0.9775 0.2053 0.049</matrix>
                     <vector3 dictRef="g:coupling.au">-0.067 -0.0154 0.0824</vector3>
                     <vector3 dictRef="g:coupling.mhz">4.847 1.114 -5.961</vector3>
                     <vector3 dictRef="g:coupling.g">1.73 0.397 -2.127</vector3>
                     <vector3 dictRef="g:coupling.ten">1.617 0.371 -1.988</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0904 0.6522 0.7526 0.2051 0.7273 -0.6549 0.9746 -0.2135 0.068</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0668 -0.015 0.0818</vector3>
                     <vector3 dictRef="g:coupling.mhz">4.832 1.087 -5.919</vector3>
                     <vector3 dictRef="g:coupling.g">1.724 0.388 -2.112</vector3>
                     <vector3 dictRef="g:coupling.ten">1.612 0.363 -1.974</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.816 0.5777 0.0187 -0.5771 0.8124 0.0837 0.0331 -0.0791 0.9963</matrix>
                     <vector3 dictRef="g:coupling.au">-0.008 0.003 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.582 -0.218 -0.363</vector3>
                     <vector3 dictRef="g:coupling.g">0.207 -0.078 -0.13</vector3>
                     <vector3 dictRef="g:coupling.ten">0.194 -0.073 -0.121</vector3>
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                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0617 -0.6885 0.7226 0.9977 0.062 -0.0261 -0.0269 0.7226 0.6907</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0456 -0.0396 0.0852</vector3>
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                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4179 0.7009 0.578 0.9055 0.2697 0.3276 -0.0737 -0.6603 0.7474</matrix>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7433 0.6687 -0.0185 -0.6563 0.7343 0.1737 0.1297 -0.117 0.9846</matrix>
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                     <vector3 dictRef="g:coupling.ten">0.038 0.008 -0.045</vector3>
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                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4299 -0.6377 0.6392 0.9012 -0.2602 0.3465 -0.0547 0.725 0.6866</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0013 0.0034</vector3>
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                     <vector3 dictRef="g:coupling.g">0.055 0.032 -0.088</vector3>
                     <vector3 dictRef="g:coupling.ten">0.052 0.03 -0.082</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7288 -0.6834 0.0435 0.6723 0.7021 -0.2345 0.1297 0.2002 0.9711</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -3.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.112 0.024 -0.135</vector3>
                     <vector3 dictRef="g:coupling.g">0.04 0.008 -0.048</vector3>
                     <vector3 dictRef="g:coupling.ten">0.037 0.008 -0.045</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0789 0.7497 0.657 0.9961 -0.0849 -0.0227 -0.0388 -0.6563 0.7535</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0459 -0.0399 0.0859</vector3>
                     <vector3 dictRef="g:coupling.mhz">3.324 2.889 -6.213</vector3>
                     <vector3 dictRef="g:coupling.g">1.186 1.031 -2.217</vector3>
                     <vector3 dictRef="g:coupling.ten">1.109 0.964 -2.073</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 cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9999 -0.011 -0.0063 0.0068 0.0472 0.9989 0.0106 0.9988 -0.0473</matrix>
                     <vector3 dictRef="g:coupling.au">-0.7662 -0.6853 1.4515</vector3>
                     <vector3 dictRef="g:coupling.mhz">55.442 49.585 -105.027</vector3>
                     <vector3 dictRef="g:coupling.g">19.783 17.693 -37.476</vector3>
                     <vector3 dictRef="g:coupling.ten">18.493 16.54 -35.033</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</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">PT468005.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2019-10-15T14:43:39.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                        <array dataType="xsd:double" id="a1.59" size="3">-0.000009217 0.000006097 -0.000014972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000009963 -0.000009172 -0.000014724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000005399 0.000023902 -0.000007779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000003706 -0.000000450 -0.000002713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000004126 0.000004972 -0.000009168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">0.000002046 -0.000002694 -0.000004962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">0.000001599 -0.000005219 -0.000010528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.66" size="3">0.000002035 0.000001546 -0.000005580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">0.000001056 -0.000000183 -0.000001915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.68" size="3">-0.000021074 -0.000000857 -0.000017102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">-0.000000584 -0.000022378 -0.000003987</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="-0.72788163"
                        y3="1.39626935"
                        z3="-0.15612198"/>
                  <atom elementType="Co"
                        id="a3"
                        x3="-0.7548458"
                        y3="-1.40214524"
                        z3="-0.02894714"/>
                  <atom elementType="Co"
                        id="a4"
                        x3="1.33978676"
                        y3="-0.06950331"
                        z3="-1.1184857"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.49051481"
                        y3="1.71027023"
                        z3="0.41199249"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-3.08656769"
                        y3="1.64429805"
                        z3="1.42208072"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.84442616"
                        y3="1.90467455"
                        z3="0.14591027"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-5.54797897"
                        y3="2.00674623"
                        z3="0.97350727"/>
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                        id="a9"
                        x3="-5.27131949"
                        y3="1.9571478"
                        z3="-1.1843252"/>
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                        id="a10"
                        x3="-6.32617636"
                        y3="2.10990147"
                        z3="-1.42312678"/>
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                        x3="-4.32709114"
                        y3="1.8034869"
                        z3="-2.20373119"/>
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                        id="a12"
                        x3="-4.616682"
                        y3="1.82504578"
                        z3="-3.25541034"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.99047933"
                        y3="1.61078257"
                        z3="-1.86023796"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.20136536"
                        y3="1.46906109"
                        z3="-2.59839486"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.52356315"
                        y3="-1.63336729"
                        z3="0.55838007"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.12054693"
                        y3="-1.50437762"
                        z3="1.56264144"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.87997188"
                        y3="-1.82512941"
                        z3="0.30340251"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.58599243"
                        y3="-1.85864275"
                        z3="1.13450657"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.30596951"
                        y3="-1.9634363"
                        z3="-1.02094067"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-6.36277743"
                        y3="-2.11610334"
                        z3="-1.25099098"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.35821598"
                        y3="-1.89570058"
                        z3="-2.046368"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.64689422"
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                        z3="-3.09466538"/>
                  <atom elementType="C"
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                        x3="-3.01911786"
                        y3="-1.70049812"
                        z3="-1.71411016"/>
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                        id="a24"
                        x3="-2.22659094"
                        y3="-1.62110157"
                        z3="-2.4580674"/>
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                        id="a25"
                        x3="3.92383003"
                        y3="1.08856596"
                        z3="-0.75680972"/>
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                        id="a26"
                        x3="3.32267536"
                        y3="1.98657031"
                        z3="-0.90057947"/>
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                        id="a27"
                        x3="5.28828478"
                        y3="1.1294975"
                        z3="-0.47682919"/>
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                        id="a28"
                        x3="5.79668078"
                        y3="2.09208704"
                        z3="-0.4044381"/>
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                        x3="5.97398087"
                        y3="-0.07345204"
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                        x3="7.04256575"
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                        y3="-1.27694447"
                        z3="-0.37610353"/>
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                        x3="5.76124406"
                        y3="-2.23829093"
                        z3="-0.2232773"/>
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                        x3="3.9047831"
                        y3="-1.23720052"
                        z3="-0.65965239"/>
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                        id="a34"
                        x3="3.28915181"
                        y3="-2.13416385"
                        z3="-0.72944285"/>
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                        id="a35"
                        x3="-0.43426621"
                        y3="2.71553914"
                        z3="2.33990386"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-0.64599388"
                        y3="3.9154246"
                        z3="3.23843907"/>
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                        id="a37"
                        x3="0.22512599"
                        y3="4.58199259"
                        z3="3.1326642"/>
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                        id="a38"
                        x3="-0.71204744"
                        y3="3.5993817"
                        z3="4.28750611"/>
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                        y3="2.33723694"
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                        y3="3.39627741"
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                        x3="1.66560474"
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                        z3="-3.05414009"/>
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                        id="a44"
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                        x3="-0.93900053"
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               <bondArray>
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                  <bond atomRefs2="a3 a66" order="S"/>
                  <bond atomRefs2="a3 a70" order="S"/>
                  <bond atomRefs2="a3 a56" order="S"/>
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                  <bond atomRefs2="a3 a59" order="S"/>
                  <bond atomRefs2="a4 a57" order="S"/>
                  <bond atomRefs2="a4 a67" order="S"/>
                  <bond atomRefs2="a4 a65" order="S"/>
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                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a55" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a56" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a62" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a67" order="S"/>
                  <bond atomRefs2="a45 a66" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a70" order="S"/>
                  <bond atomRefs2="a50 a68" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">804.1280000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/3C5H5N.4C2H3O2.3Co.5O.Ru/c3*1-2-4-6-5-3-1;4*1-2(3)4;;;;;;;;;/h3*1-5H;4*1H3;;;;;;;;;/q3*-1;4*-2;3*+3;;;;;;+2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,5,13,55;19,17,21,15,23,56;29,27,31,25,33,57;36,35,62,63;41,40,64,65;46,45,66,67;51,50,68,70;2;3;4;58;59;60;61;69;1/E:3*(2,3)(4,5);4*(3,4);;;;;;;;;/CRV:3*1.3,2.3,3.3,4.3,5.3,6-1;4*2.3,3-1,4-1;;;;;;;;;/rA:70RuCoCoCoC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3CHHHC3CHHHC3CHHHC3CHHHNNNO3O3O3O3OOOOOOOO1O/rB:;;;;s5;s5;s7;s7;s9;s9;s11;s11;s13;;s15;s15;s17;s17;s19;s19;s21;s21;s23;;s25;s25;s27;s27;s29;s29;s31;s31;s33;;s35;s36;s36;s36;;s40;s41;s41;s41;;s45;s46;s46;s46;;s50;s51;s51;s51;s2s5s13;s3s15s23;s4s25s33;s1s2s3;s2s3s4;s1s2s4;s1s3s4;s2s35;s1s35;s2s40;s4s40;s3s45;s4s45;s1s50;s1;s3s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-C1-37</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">BASTIABS</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Molecule Name</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevB.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Oct-2019</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">ES64L-G16RevB.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UTPSSh</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">utpssh/def2svp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">symmetry=none</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=(maxcycle=128,xqc)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(cpcm,solvent=cyclohexane)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">empiricaldispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">iop(3/175=1219000,3/176=1223000)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=read</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="2">
               <atomArray>
                  <atom elementType="Ru"
                        id="a1"
                        x3="0.897425"
                        y3="0.064975"
                        z3="1.761275">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Co"
                        id="a2"
                        x3="-0.727882"
                        y3="1.396269"
                        z3="-0.156122">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Co"
                        id="a3"
                        x3="-0.754846"
                        y3="-1.402145"
                        z3="-0.028947">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Co"
                        id="a4"
                        x3="1.339787"
                        y3="-0.069503"
                        z3="-1.118486">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.490515"
                        y3="1.71027"
                        z3="0.411992">
                     <property dictRef="g:atomicType">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/3C5H5N.4C2H3O2.3Co.5O.Ru/c3*1-2-4-6-5-3-1;4*1-2(3)4;;;;;;;;;/h3*1-5H;4*1H3;;;;;;;;;/q3*-1;4*-2;3*+3;;;;;;+2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,5,13,55;19,17,21,15,23,56;29,27,31,25,33,57;36,35,62,63;41,40,64,65;46,45,66,67;51,50,68,70;2;3;4;58;59;60;61;69;1/E:3*(2,3)(4,5);4*(3,4);;;;;;;;;/CRV:3*1.3,2.3,3.3,4.3,5.3,6-1;4*2.3,3-1,4-1;;;;;;;;;/rA:70RuCoCoCoC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3CHHHC3CHHHC3CHHHC3CHHHNNNO3O3O3O3OOOOOOOO1O/rB:;;;;s5;s5;s7;s7;s9;s9;s11;s11;s13;;s15;s15;s17;s17;s19;s19;s21;s21;s23;;s25;s25;s27;s27;s29;s29;s31;s31;s33;;s35;s36;s36;s36;;s40;s41;s41;s41;;s45;s46;s46;s46;;s50;s51;s51;s51;s2s5s13;s3s15s23;s4s25s33;s1s2s3;s2s3s4;s1s2s4;s1s3s4;s2s35;s1s35;s2s40;s4s40;s3s45;s4s45;s1s50;s1;s3s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=40</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">LindaWorkers=c1-37-ib</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=150GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=/cluster/home/bastiabs/rureact/cyc2/cru_oxo002.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) freq scrf=(cpcm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,29=2,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=3,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,14=-4,25=1,30=1,70=2101,71=2,72=17,74=-35,116=2,124=31,140=1,175=1219000,176=1223000/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=128,8=3,13=1,38=6,53=17,98=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,31=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1,30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Molecule Name</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="70">102 59 59 59 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 12 1 1 1 12 12 1 1 1 12 12 1 1 1 12 12 1 1 1 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="70">101.9037000 58.9331978 58.9331978 58.9331978 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="70">0 7 7 7 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 0 1 1 1 0 0 1 1 1 0 0 1 1 1 0 0 1 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="70">221.7600000 25.3800000 25.3800000 25.3800000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /cluster/software/Gaussian/g16_B.01/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 7 7 9 9 11 11 13 13 15 15 15 17 17 19 19 21 21 23 23 25 25 25 27 27 29 29 31 31 33 33 35 35 35 36 36 36 40 40 40 41 41 41 45 45 45 46 46 46 50 50 50 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">2 3 4 58 60 61 63 68 69 3 4 55 58 59 60 62 64 4 56 58 59 61 66 70 57 59 60 61 65 67 6 7 55 8 9 10 11 12 13 14 55 16 17 56 18 19 20 21 22 23 24 56 26 27 57 28 29 30 31 32 33 34 57 36 62 63 37 38 39 41 64 65 42 43 44 46 66 67 47 48 49 51 68 70 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="87">2.8444 2.8438 2.9166 2.0467 1.9444 1.944 2.1185 2.1185 1.6962 2.8014 2.7111 1.9207 1.8909 1.8579 1.894 1.9366 1.9415 2.7112 1.9204 1.8906 1.8581 1.8941 1.9414 1.9368 1.9381 1.8659 1.8799 1.8801 1.9315 1.9315 1.0899 1.3934 1.343 1.091 1.398 1.0923 1.398 1.091 1.3934 1.0898 1.3428 1.0898 1.3934 1.343 1.091 1.398 1.0923 1.398 1.091 1.3934 1.0899 1.3428 1.0902 1.3935 1.3432 1.091 1.398 1.0923 1.3981 1.091 1.3935 1.0901 1.3432 1.5139 1.2696 1.2684 1.102 1.0976 1.0977 1.514 1.2701 1.2707 1.1022 1.0978 1.0974 1.514 1.2701 1.2708 1.0979 1.1022 1.0974 1.5139 1.2683 1.2697 1.102 1.0977 1.0976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="194">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="194">2 2 2 2 3 3 3 3 4 4 4 4 58 58 58 58 60 60 60 61 61 63 63 68 1 1 1 1 3 3 3 3 4 4 4 4 55 55 55 55 58 58 58 59 59 60 60 62 1 1 1 1 2 2 2 2 4 4 4 4 56 56 56 56 58 58 58 59 59 61 61 66 1 1 1 1 2 2 2 2 3 3 3 3 57 57 57 57 59 59 59 59 60 60 61 65 6 6 7 5 5 8 7 7 10 9 9 12 11 11 14 16 16 17 15 15 18 17 17 20 19 19 22 21 21 24 26 26 27 25 25 28 27 27 30 29 29 32 31 31 34 36 36 62 35 35 35 37 37 38 41 41 64 40 40 40 42 42 43 46 46 66 45 45 45 47 47 48 51 51 68 50 50 50 52 52 53 2 2 5 3 3 15 4 4 25 2 1 2 4 3 4 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="194">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 27 27 27 29 29 29 31 31 31 33 33 33 35 35 35 36 36 36 36 36 36 40 40 40 41 41 41 41 41 41 45 45 45 46 46 46 46 46 46 50 50 50 51 51 51 51 51 51 55 55 55 56 56 56 57 57 57 62 63 64 65 66 67 68 70</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="194">61 63 68 69 60 63 68 69 58 63 68 69 60 61 63 68 61 63 69 68 69 68 69 69 55 59 62 64 55 60 62 64 55 58 62 64 58 59 62 64 59 60 62 60 64 62 64 64 56 59 66 70 56 61 66 70 56 58 66 70 58 59 66 70 59 61 70 61 66 66 70 70 57 59 65 67 57 61 65 67 57 60 65 67 60 61 65 67 60 61 65 67 61 65 67 67 7 55 55 8 9 9 10 11 11 12 13 13 14 55 55 17 56 56 18 19 19 20 21 21 22 23 23 24 56 56 27 57 57 28 29 29 30 31 31 32 33 33 34 57 57 62 63 63 37 38 39 38 39 39 64 65 65 42 43 44 43 44 44 66 67 67 47 48 49 48 49 49 68 70 70 52 53 54 53 54 54 5 13 13 15 23 23 25 33 33 35 35 40 40 45 45 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="194">82.967 77.6972 122.5945 148.214 82.9627 122.5405 77.7192 148.2817 80.9876 126.5356 126.5394 117.5149 82.5722 82.5871 80.9664 81.0221 78.9727 88.4222 111.3236 88.4133 111.3609 99.3918 87.0879 87.0965 138.3607 88.8899 86.0673 130.5468 95.4787 85.0164 134.2425 130.6064 135.5502 89.4404 134.2904 82.9512 92.9384 92.8551 89.9897 91.0773 83.2174 88.2238 92.255 86.7389 89.8169 90.509 87.7044 94.5239 138.3996 88.9036 130.5705 86.0618 95.4477 85.0248 130.5763 134.2853 135.4791 89.4442 82.9535 134.2618 92.958 92.7897 91.0165 90.0847 83.2234 88.2329 92.2908 86.7431 89.787 87.7289 90.477 94.5117 90.8313 86.5718 131.3993 131.3765 135.0812 87.9234 84.291 132.3515 135.1177 87.913 132.36 84.2857 91.1074 91.1358 92.5041 92.5499 86.9201 86.9261 89.198 89.1911 82.2359 90.3187 90.3093 96.8914 123.0621 115.4386 121.4966 119.6546 118.922 121.4225 120.5414 118.9119 120.5458 121.4292 118.9028 119.6667 123.0644 121.521 115.413 123.0186 115.4814 121.4979 119.6542 118.9191 121.4257 120.5413 118.9127 120.5451 121.4264 118.9074 119.665 123.1096 121.5142 115.3736 122.8367 115.5617 121.5974 119.7047 118.8632 121.4301 120.522 118.9541 120.5226 121.4275 118.8618 119.7088 122.8359 121.5991 115.5614 116.3441 116.1095 127.5396 108.1731 110.3326 110.4491 108.2689 108.4412 111.082 116.0497 116.11 127.8213 108.2216 110.3129 110.5343 108.1208 108.5167 111.0398 116.0336 116.1285 127.819 110.2854 108.2163 110.5585 108.0734 111.036 108.5762 116.1091 116.3459 127.5383 108.175 110.4516 110.3245 108.442 108.266 111.0878 119.7642 119.9758 120.235 119.9187 119.8194 120.2379 119.8131 119.8672 120.1194 123.2297 124.4119 122.9769 121.8393 122.9831 121.8402 124.3927 123.2335</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="194">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
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                        <scalar dataType="xsd:double" dictRef="g:lll">198.5025</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
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                        <scalar dataType="xsd:double" dictRef="g:lll">160.6819</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">160.6641</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">180.4951</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">172.3916</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">174.9572</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">180.4725</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">172.3976</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">174.9654</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">177.4031</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">172.1987</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">172.2144</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">183.0175</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">176.9405</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">178.8108</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">177.9451</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">181.4016</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">181.2568</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">182.0965</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">178.6483</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">179.9735</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">182.6534</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">177.3443</scalar>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="310">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="310">61 61 61 61 63 63 63 63 68 68 68 68 69 69 69 69 60 60 60 60 63 63 63 63 68 68 68 68 69 69 69 69 58 58 58 58 63 63 63 63 68 68 68 68 69 69 69 69 2 3 4 58 60 68 69 2 3 4 58 61 63 69 55 55 55 55 60 60 60 60 62 62 62 62 64 64 64 64 55 55 55 55 58 58 58 58 62 62 62 62 64 64 64 64 1 1 3 3 4 4 58 58 59 59 62 62 64 64 3 4 1 3 4 55 58 60 64 1 3 4 55 59 60 62 56 56 56 56 58 58 58 58 66 66 66 66 70 70 70 70 1 1 2 2 4 4 58 58 59 59 66 66 70 70 4 4 1 2 4 56 59 61 70 1 2 4 56 58 61 66 1 1 2 2 3 3 60 60 61 61 65 65 67 67 1 2 3 57 59 60 67 1 2 3 57 59 61 65 6 6 55 55 6 6 7 7 5 5 8 8 7 7 10 10 9 9 12 12 11 11 14 14 16 16 56 56 16 16 17 17 15 15 18 18 17 17 20 20 19 19 22 22 21 21 24 24 26 26 57 57 26 26 27 27 25 25 28 28 27 27 30 30 29 29 32 32 31 31 34 34 62 62 62 63 63 63 36 63 36 62 64 64 64 65 65 65 41 65 41 64 66 66 66 67 67 67 46 67 46 66 68 68 68 70 70 70 51 70 51 68</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="310">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 27 27 27 27 29 29 29 29 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 35 35 40 40 40 40 40 40 40 40 40 40 45 45 45 45 45 45 45 45 45 45 50 50 50 50 50 50 50 50 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="310">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 63 63 63 63 63 63 63 68 68 68 68 68 68 68 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 55 55 55 55 55 55 55 55 55 55 55 55 55 55 58 60 62 62 62 62 62 62 62 64 64 64 64 64 64 64 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 56 56 56 56 56 56 56 56 56 56 56 56 56 56 59 61 66 66 66 66 66 66 66 70 70 70 70 70 70 70 57 57 57 57 57 57 57 57 57 57 57 57 57 57 65 65 65 65 65 65 65 67 67 67 67 67 67 67 7 7 7 7 55 55 55 55 9 9 9 9 11 11 11 11 13 13 13 13 55 55 55 55 17 17 17 17 56 56 56 56 19 19 19 19 21 21 21 21 23 23 23 23 56 56 56 56 27 27 27 27 57 57 57 57 29 29 29 29 31 31 31 31 33 33 33 33 57 57 57 57 36 36 36 36 36 36 62 62 63 63 41 41 41 41 41 41 64 64 65 65 46 46 46 46 46 46 66 66 67 67 51 51 51 51 51 51 68 68 70 70</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="310">55 59 62 64 55 59 62 64 55 59 62 64 55 59 62 64 56 59 66 70 56 59 66 70 56 59 66 70 56 59 66 70 57 59 65 67 57 59 65 67 57 59 65 67 57 59 65 67 35 35 35 35 35 35 35 50 50 50 50 50 50 50 56 61 66 70 56 61 66 70 56 61 66 70 56 61 66 70 57 61 65 67 57 61 65 67 57 61 65 67 57 61 65 67 5 13 5 13 5 13 5 13 5 13 5 13 5 13 1 1 35 35 35 35 35 35 35 40 40 40 40 40 40 40 57 60 65 67 57 60 65 67 57 60 65 67 57 60 65 67 15 23 15 23 15 23 15 23 15 23 15 23 15 23 2 1 45 45 45 45 45 45 45 50 50 50 50 50 50 50 25 33 25 33 25 33 25 33 25 33 25 33 25 33 40 40 40 40 40 40 40 45 45 45 45 45 45 45 8 9 8 9 2 13 2 13 10 11 10 11 12 13 12 13 14 55 14 55 2 5 2 5 18 19 18 19 3 23 3 23 20 21 20 21 22 23 22 23 24 56 24 56 3 15 3 15 28 29 28 29 4 33 4 33 30 31 30 31 32 33 32 33 34 57 34 57 4 25 4 25 37 38 39 37 38 39 2 2 1 1 42 43 44 42 43 44 2 2 4 4 47 48 49 47 48 49 3 3 4 4 52 53 54 52 53 54 1 1 3 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="310">98.1592 5.1105 -176.2911 -83.6986 -78.7813 -171.83 6.7684 99.361 14.5896 -78.4591 100.1393 -167.2681 -141.9961 124.9552 -56.4464 36.1461 -98.0633 -5.0962 83.6843 176.2555 -14.4753 78.4918 167.2724 -100.1565 78.9192 171.8863 -99.3332 -6.762 142.1234 -124.9095 -36.1289 56.4422 179.9669 -0.0066 85.893 -85.8997 108.3504 -71.6232 14.2764 -157.5163 -108.345 71.6815 157.5811 -14.2117 0.0105 -179.963 -94.0634 94.1439 -9.8342 -49.9912 19.5282 -52.0985 30.63 -131.3524 142.0772 49.9686 9.8432 -19.5716 52.0999 -30.6447 131.3074 -142.1295 0.0648 178.8079 96.0997 -95.3919 -178.7461 -0.0029 -82.7112 85.7973 95.4102 -85.8466 -168.5549 -0.0465 -96.0838 82.6594 -0.0489 168.4596 169.8285 -100.6453 82.0104 -12.1206 -96.5452 -7.0191 175.6367 81.5057 -3.9406 85.5855 -91.7587 174.1103 85.5097 175.0358 -2.3084 -96.4394 40.2696 -141.5441 90.7037 -91.11 140.6618 -41.1519 48.4634 -133.3503 131.8111 -50.0026 -43.7941 134.3923 -138.3186 39.8677 92.6518 -99.6183 -6.6572 34.2082 -52.5021 131.8569 38.9167 -49.3258 -137.0632 47.3618 -35.7147 1.9432 -133.8726 -41.0205 45.7231 136.0524 -169.855 100.6714 12.1439 -81.982 96.4908 7.0171 -81.5104 -175.6362 -85.6057 -175.0794 96.3931 2.2672 3.8335 -85.6402 -174.1677 91.7064 -41.5054 140.2745 -91.8978 89.8821 -141.8627 39.9173 -49.6453 132.1346 -132.9968 48.7831 137.1669 -41.0531 42.653 -135.5671 -93.9581 99.6245 -47.2656 35.8349 -1.8584 133.8948 41.1084 -45.6405 -135.94 6.6322 -34.2074 52.5093 -131.9116 -38.9479 49.3026 137.062 -87.2264 87.6385 -40.1494 134.7155 -134.2466 40.6183 -46.0924 128.7725 -128.3474 46.5175 44.2751 -140.86 141.2924 -43.8427 -38.3554 3.3925 46.9128 -131.6756 46.3621 -40.5532 135.4503 38.3605 -46.9035 -3.3815 131.719 -46.3531 40.5683 -135.4474 0.5578 -179.0962 179.928 0.2741 -3.486 178.3324 177.0984 -1.0832 -179.9088 0.4426 0.4436 -179.205 179.2322 -0.3648 -0.4164 179.9866 179.0764 -0.4363 -0.5279 179.9594 -177.0118 1.1659 3.4404 -178.382 -0.5052 179.1468 -179.9559 -0.3039 3.4017 -178.3857 -177.1085 1.1041 179.9222 -0.4299 -0.4322 179.2158 -179.217 0.3769 0.4309 -179.9752 -178.9803 0.4145 0.621 -179.9842 177.0538 -1.1605 -3.5072 178.2785 -0.6404 178.8505 -179.8646 -0.3736 -3.6011 -178.4529 175.6763 0.8245 -179.6707 -0.0841 -0.1888 179.3977 -179.4043 0.0931 0.1823 179.6797 -178.9233 0.3549 0.5829 179.8611 -175.6639 -0.8149 3.6638 178.5128 -90.6188 151.1194 27.9185 88.5062 -29.7555 -152.9564 -179.9586 1.0323 -169.9634 9.0477 86.83 -31.2701 -154.4624 -91.711 150.1889 26.9966 -178.3077 0.0337 175.0954 -3.2452 32.3027 -85.7213 155.4879 -149.1537 92.8222 -25.9686 178.1983 -0.1464 -175.0436 3.2996 -88.4387 153.0204 29.8159 90.6895 -27.8514 -151.0559 169.9353 -9.0795 179.999 -0.9882</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="310">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="204">0.00013 0.00016 0.00017 0.00017 0.00081 0.00141 0.00269 0.00403 0.00440 0.00478 0.00483 0.00506 0.00523 0.00526 0.00540 0.00566 0.00608 0.00636 0.00880 0.00975 0.01302 0.01349 0.01447 0.01486 0.01556 0.01571 0.01601 0.01649 0.01659 0.01731 0.01745 0.01761 0.01884 0.01966 0.01982 0.01994 0.02007 0.02035 0.02268 0.02295 0.02366 0.02380 0.02409 0.02501 0.02511 0.02516 0.02587 0.02629 0.02658 0.02707 0.02924 0.02964 0.02989 0.02998 0.03002 0.03018 0.03259 0.03335 0.03399 0.03405 0.03456 0.03469 0.03654 0.03816 0.04146 0.04469 0.04592 0.05369 0.05371 0.05375 0.05376 0.05636 0.05637 0.05641 0.05645 0.06822 0.07223 0.07366 0.07803 0.07896 0.07953 0.08214 0.08613 0.08714 0.08860 0.09083 0.09273 0.09453 0.09577 0.10025 0.10223 0.10433 0.10586 0.10607 0.10615 0.10901 0.11041 0.11120 0.11220 0.11388 0.11546 0.11993 0.12004 0.12010 0.12018 0.12211 0.12215 0.12218 0.12234 0.12530 0.12558 0.12576 0.12724 0.12811 0.12905 0.13099 0.13116 0.13124 0.13141 0.13176 0.13186 0.13410 0.13551 0.13553 0.13562 0.13566 0.15113 0.15253 0.16289 0.17958 0.18142 0.19085 0.19133 0.19192 0.19198 0.19286 0.20413 0.20454 0.20582 0.20591 0.20681 0.20789 0.21284 0.21503 0.21529 0.21691 0.28633 0.28780 0.29367 0.29403 0.29869 0.30062 0.30095 0.33942 0.33947 0.33998 0.34006 0.34874 0.34886 0.34888 0.34891 0.34962 0.34972 0.34997 0.35005 0.36047 0.36054 0.36085 0.36317 0.36332 0.36358 0.36413 0.36421 0.36448 0.36839 0.36863 0.36907 0.36917 0.36958 0.36972 0.42834 0.42926 0.42953 0.43736 0.43808 0.43910 0.45641 0.48567 0.48651 0.48733 0.49463 0.49906 0.50859 0.51028 0.51097 0.51487 0.52116 0.52184 0.52809 0.54674 0.54789 0.54935 0.55049 0.55310</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 83.11 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00054746 0.00000078</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000075 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="615">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="615">5.37506 5.37405 5.51165 3.86762 3.67447 3.67360 4.00332 4.00333 3.20535 5.29394 5.12317 3.62952 3.57336 3.51099 3.57906 3.65959 3.66899 5.12339 3.62900 3.57270 3.51125 3.57941 3.66866 3.66007 3.66255 3.52606 3.55247 3.55295 3.64998 3.65010 2.05954 2.63322 2.53785 2.06173 2.64191 2.06412 2.64181 2.06176 2.63321 2.05942 2.53759 2.05937 2.63319 2.53789 2.06173 2.64189 2.06411 2.64178 2.06176 2.63323 2.05961 2.53758 2.06012 2.63331 2.53831 2.06170 2.64193 2.06406 2.64193 2.06169 2.63334 2.06008 2.53822 2.86087 2.39918 2.39686 2.08243 2.07422 2.07439 2.86109 2.40022 2.40136 2.08279 2.07457 2.07386 2.86102 2.40018 2.40142 2.07470 2.08277 2.07373 2.86087 2.39678 2.39936 2.08246 2.07440 2.07424 1.44805 1.35607 2.13968 2.58682 1.44797 2.13873 1.35646 2.58800 1.41350 2.20846 2.20853 2.05102 1.44116 1.44142 1.41313 1.41410 1.37833 1.54326 1.94296 1.54310 1.94361 1.73471 1.51997 1.52012 2.41485 1.55142 1.50216 2.27847 1.66642 1.48382 2.34297 2.27951 2.36580 1.56103 2.34381 1.44777 1.62208 1.62063 1.57062 1.58960 1.45242 1.53980 1.61015 1.51388 1.56760 1.57968 1.53073 1.64975 2.41553 1.55166 2.27888 1.50206 1.66588 1.48396 2.27899 2.34372 2.36456 1.56110 1.44781 2.34331 1.62242 1.61948 1.58854 1.57227 1.45252 1.53995 1.61078 1.51395 1.56708 1.53116 1.57912 1.64954 1.58531 1.51096 2.29335 2.29295 2.35761 1.53455 1.47116 2.30997 2.35825 1.53437 2.31012 1.47106 1.59012 1.59062 1.61450 1.61530 1.51704 1.51715 1.55680 1.55668 1.43529 1.57636 1.57619 1.69107 2.14784 2.01478 2.12052 2.08837 2.07558 2.11922 2.10384 2.07540 2.10392 2.11934 2.07525 2.08858 2.14788 2.12094 2.01434 2.14708 2.01553 2.12054 2.08836 2.07553 2.11928 2.10384 2.07542 2.10391 2.11929 2.07533 2.08855 2.14867 2.12082 2.01365 2.14390 2.01693 2.12228 2.08924 2.07455 2.11936 2.10351 2.07614 2.10352 2.11931 2.07453 2.08931 2.14389 2.12230 2.01693 2.03059 2.02649 2.22599 1.88798 1.92567 1.92770 1.88965 1.89266 1.93875 2.02545 2.02650 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0.87212 0.17180 -0.34159 0.90932 -0.53485 2.29175 -2.48063 0.00113 3.12079 1.67726 -1.66490 -3.11971 -0.00005 -1.44358 1.49744 1.66522 -1.49831 -2.94184 -0.00081 -1.67698 1.44268 -0.00085 2.94017 2.96407 -1.75659 1.43135 -0.21154 -1.68503 -0.12251 3.06544 1.42254 -0.06878 1.49375 -1.60149 3.03880 1.49243 3.05495 -0.04029 -1.68318 0.70284 -2.47041 1.58308 -1.59017 2.45501 -0.71824 0.84585 -2.32740 2.30054 -0.87271 -0.76435 2.34559 -2.41412 0.69582 1.61708 -1.73867 -0.11619 0.59705 -0.91633 2.30134 0.67922 -0.86090 -2.39220 0.82662 -0.62334 0.03391 -2.33652 -0.71594 0.79802 2.37456 -2.96453 1.75705 0.21195 -1.43086 1.68408 0.12247 -1.42262 -3.06543 -1.49410 -3.05571 1.68238 0.03957 0.06691 -1.49470 -3.03980 1.60058 -0.72441 2.44825 -1.60392 1.56874 -2.47597 0.69669 -0.86647 2.30618 -2.32123 0.85143 2.39401 -0.71651 0.74443 -2.36609 -1.63988 1.73878 -0.82494 0.62544 -0.03244 2.33690 0.71748 -0.79658 -2.37260 0.11575 -0.59703 0.91646 -2.30229 -0.67977 0.86049 2.39218 -1.52239 1.52958 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0.00001 0.00000 0.00006 0.00006 0.00005 0.00002 0.00006 0.00005 0.00005 0.00029 0.00039 0.00043 0.00038 0.00028 0.00037 0.00039 -0.00030 -0.00037 -0.00029 -0.00036 -0.00033 -0.00039 -0.00029 -0.00036 -0.00031 -0.00038 -0.00026 -0.00033 -0.00032 -0.00038 0.00017 0.00003 0.00009 0.00003 0.00003 0.00006 0.00005 -0.00012 -0.00004 -0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00007 0.00002 -0.00006 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00006 -0.00003 0.00006 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00005 -0.00003 0.00005 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00003 -0.00006 0.00003 0.00002 0.00002 -0.00000 -0.00000 -0.00008 -0.00002 -0.00006 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00006 -0.00001 0.00005 -0.00001 0.00377 0.00348 0.00346 0.00369 0.00339 0.00337 0.00038 0.00048 -0.00015 -0.00025 -0.00084 -0.00078 -0.00077 -0.00084 -0.00078 -0.00077 0.00001 0.00001 -0.00003 -0.00003 0.00144 0.00156 0.00142 0.00146 0.00157 0.00143 -0.00005 -0.00007 0.00003 0.00004 -0.00083 -0.00076 -0.00076 -0.00082 -0.00075 -0.00076 0.00020 0.00019 -0.00038 -0.00037</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="615">5.37481 5.37379 5.51173 3.86747 3.67457 3.67369 4.00332 4.00331 3.20530 5.29403 5.12316 3.62958 3.57336 3.51098 3.57894 3.65971 3.66904 5.12338 3.62905 3.57269 3.51122 3.57929 3.66871 3.66021 3.66249 3.52609 3.55247 3.55295 3.64999 3.65012 2.05955 2.63322 2.53784 2.06173 2.64191 2.06412 2.64181 2.06176 2.63320 2.05942 2.53758 2.05937 2.63320 2.53788 2.06173 2.64189 2.06411 2.64179 2.06176 2.63322 2.05961 2.53758 2.06012 2.63331 2.53831 2.06170 2.64193 2.06406 2.64193 2.06169 2.63334 2.06008 2.53822 2.86086 2.39921 2.39685 2.08244 2.07419 2.07442 2.86110 2.40021 2.40137 2.08279 2.07458 2.07386 2.86103 2.40017 2.40142 2.07472 2.08276 2.07372 2.86086 2.39678 2.39938 2.08247 2.07440 2.07423 1.44809 1.35609 2.13973 2.58676 1.44802 2.13876 1.35649 2.58798 1.41353 2.20853 2.20859 2.05099 1.44121 1.44148 1.41311 1.41411 1.37831 1.54335 1.94290 1.54318 1.94357 1.73459 1.51996 1.52012 2.41476 1.55142 1.50219 2.27857 1.66640 1.48381 2.34304 2.27949 2.36578 1.56106 2.34380 1.44778 1.62198 1.62059 1.57064 1.58959 1.45237 1.53988 1.61026 1.51389 1.56761 1.57968 1.53075 1.64970 2.41545 1.55166 2.27898 1.50209 1.66586 1.48395 2.27896 2.34379 2.36453 1.56113 1.44781 2.34331 1.62233 1.61945 1.58852 1.57230 1.45247 1.54004 1.61088 1.51396 1.56708 1.53118 1.57912 1.64950 1.58540 1.51086 2.29338 2.29296 2.35762 1.53455 1.47116 2.30998 2.35824 1.53437 2.31010 1.47107 1.59016 1.59064 1.61453 1.61528 1.51701 1.51711 1.55679 1.55669 1.43530 1.57639 1.57620 1.69102 2.14783 2.01479 2.12052 2.08837 2.07558 2.11922 2.10385 2.07541 2.10392 2.11934 2.07524 2.08858 2.14788 2.12094 2.01434 2.14707 2.01554 2.12054 2.08836 2.07552 2.11928 2.10384 2.07542 2.10390 2.11929 2.07532 2.08855 2.14867 2.12082 2.01365 2.14390 2.01694 2.12227 2.08924 2.07455 2.11935 2.10350 2.07614 2.10352 2.11931 2.07453 2.08931 2.14390 2.12230 2.01692 2.03048 2.02659 2.22599 1.88798 1.92579 1.92759 1.88983 1.89245 1.93875 2.02544 2.02651 2.23091 1.88883 1.92530 1.92921 1.88702 1.89402 1.93801 2.02513 2.02685 2.23087 1.92479 1.88874 1.92965 1.88616 1.93793 1.89511 2.02651 2.03059 2.22596 1.88802 1.92772 1.92556 1.89262 1.88963 1.93885 2.09025 2.09399 2.09850 2.09296 2.09125 2.09855 2.09115 2.09205 2.09648 2.15068 2.17140 2.14634 2.12649 2.14645 2.12651 2.17106 2.15075 3.46452 2.80450 2.80419 3.15021 3.00884 3.05361 3.14981 3.00894 3.05376 3.09626 3.00544 3.00571 3.14081 3.19425 3.08817 3.12083 3.10562 3.16602 3.16354 3.17829 3.11803 3.14115 3.18787 3.09531 1.71325 0.08930 -3.07672 -1.46071 -1.37492 -2.99887 0.11830 1.73430 0.25457 -1.36938 1.74779 -2.91939 -2.47830 2.18093 -0.98509 0.63092 -1.71157 -0.08905 1.46047 3.07610 -0.25255 1.36997 2.91949 -1.74806 1.37736 2.99988 -1.73379 -0.11815 2.48056 -2.18010 -0.63059 0.98505 3.14103 -0.00012 1.49901 -1.49917 1.89111 -1.25004 0.24909 -2.74909 -1.89096 1.25108 2.75021 -0.24797 0.00022 -3.14093 -1.64180 1.64321 -0.17168 -0.87266 0.34074 -0.90937 0.53455 -2.29264 2.47960 0.87225 0.17183 -0.34153 0.90939 -0.53482 2.29183 -2.48055 0.00114 3.12079 1.67723 -1.66493 -3.11969 -0.00005 -1.44360 1.49742 1.66526 -1.49828 -2.94183 -0.00081 -1.67694 1.44270 -0.00085 2.94018 2.96409 -1.75654 1.43133 -0.21149 -1.68512 -0.12257 3.06531 1.42249 -0.06869 1.49386 -1.60144 3.03892 1.49245 3.05500 -0.04031 -1.68313 0.70286 -2.47048 1.58308 -1.59026 2.45499 -0.71835 0.84588 -2.32746 2.30051 -0.87283 -0.76442 2.34543 -2.41414 0.69571 1.61702 -1.73867 -0.11655 0.59658 -0.91684 2.30087 0.67886 -0.86134 -2.39267 0.82662 -0.62334 0.03393 -2.33648 -0.71594 0.79803 2.37457 -2.96452 1.75701 0.21187 -1.43086 1.68419 0.12253 -1.42260 -3.06534 -1.49410 -3.05576 1.68229 0.03955 0.06685 -1.49482 -3.03995 1.60050 -0.72449 2.44825 -1.60398 1.56876 -2.47601 0.69673 -0.86656 2.30618 -2.32127 0.85147 2.39398 -0.71647 0.74444 -2.36600 -1.63987 1.73878 -0.82488 0.62550 -0.03239 2.33693 0.71754 -0.79653 -2.37255 0.11604 -0.59664 0.91689 -2.30192 -0.67948 0.86086 2.39257 -1.52269 1.52921 -0.70103 2.35087 -2.34337 0.70853 -0.80475 2.24715 -2.24039 0.81151 0.77249 -2.45880 2.46570 -0.76558 -0.66926 0.05924 0.81887 -2.29815 0.80920 -0.70772 2.36410 0.66940 -0.81866 -0.05902 2.29892 -0.80901 0.70802 -2.36400 0.00974 -3.12581 3.14033 0.00478 -0.06092 3.11251 3.09089 -0.01888 -3.14001 0.00771 0.00773 -3.12773 3.12821 -0.00636 -0.00725 3.14136 3.12549 -0.00761 -0.00921 3.14088 -3.08937 0.02032 0.06010 -3.11338 -0.00881 3.12672 -3.14082 -0.00530 0.05942 -3.11345 -3.09107 0.01924 3.14024 -0.00749 -0.00753 3.12792 -3.12795 0.00656 0.00750 -3.14117 -3.12380 0.00723 0.01084 -3.14132 3.09012 -0.02023 -0.06127 3.11157 -0.01115 3.12155 -3.13923 -0.00653 -0.06294 -3.11461 3.06607 0.01440 -3.13584 -0.00146 -0.00330 3.13108 -3.13119 0.00162 0.00319 3.13600 -3.12279 0.00620 0.01018 3.13917 -3.06586 -0.01423 0.06400 3.11562 -1.57782 2.64101 0.49073 1.54841 -0.51594 -2.66622 -3.14049 0.01850 -2.96657 0.15767 1.51463 -0.54654 -2.69664 -1.60150 2.62051 0.47041 -3.11205 0.00060 3.05596 -0.05667 0.56523 -1.49456 2.71519 -2.60177 1.62163 -0.45180 3.11009 -0.00263 -3.05506 0.05763 -1.54438 2.66995 0.51962 1.58201 -0.48685 -2.63718 2.96613 -0.15828 3.14119 -0.01762</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000027 0.000002 0.005228 0.000547</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.078578e-08</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2SVP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">70</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">70</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">70</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX=  0.100000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.900000  0.900000  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=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.1022479509</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">C-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">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">CycloHexane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.016500</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.035188</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1001995 0.0689442 0.0670365</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 64620 NPrTT= 252418 LenC2= 54271 LenP2D= 132893.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 7 Len= 274</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 805 RedAO= T EigKep= 4.10D-04 NBF= 805</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 805 1.00D-06 EigRej= -1.00D+00 NBFU= 805</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 44.</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= 835 822 825 828 835 MxSgAt= 70 MxSgA2= 70.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-6276.83462874247</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6276.83462874225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6276.83462874245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000202</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">-6276.83462874</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">3</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7586</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.188031349842e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.415192999553e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.203316643429e+04</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= 20132659200 LenX= 20131124292 LenY= 20130376932</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7586</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    70.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     71 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Minotr: UHF open shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352)</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">21561 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integral symmetry not used.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 20132659200 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 96.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 960000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 44.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 213 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">210 vectors produced by pass 0 Test12= 2.37D-13 1.00D-09 XBig12= 1.63D+03 6.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">210 vectors produced by pass 1 Test12= 2.37D-13 1.00D-09 XBig12= 1.58D+03 5.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">210 vectors produced by pass 2 Test12= 2.37D-13 1.00D-09 XBig12= 2.37D+01 1.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">210 vectors produced by pass 3 Test12= 2.37D-13 1.00D-09 XBig12= 8.75D-01 1.38D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">210 vectors produced by pass 4 Test12= 2.37D-13 1.00D-09 XBig12= 1.32D-02 1.22D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">210 vectors produced by pass 5 Test12= 2.37D-13 1.00D-09 XBig12= 4.76D-05 6.27D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">149 vectors produced by pass 6 Test12= 2.37D-13 1.00D-09 XBig12= 2.10D-07 2.92D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 7 Test12= 2.37D-13 1.00D-09 XBig12= 7.77D-10 1.43D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 8 Test12= 2.37D-13 1.00D-09 XBig12= 5.03D-12 1.12D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 9 Test12= 2.37D-13 1.00D-09 XBig12= 3.37D-14 1.04D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1443 with 213 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 501.43 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">597.690 -0.244 439.704 26.374 0.443 466.893</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">873.342 1.341 664.695 68.185 3.852 791.216</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="70">Ru Co Co Co C H C H C H C H C H C H C H C H C H C H C H C H C H C H C H C C H H H C C H H H C C H H H C C H H H N N N O O O O O O O O O O O O O</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="70">99 59 59 59 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">-0.00000 0.01787 0.01771 0.00004 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00013 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00013 0.00000 0.00002 0.00000 0.00011 -0.00001 -0.00008 0.00000 0.00011 -0.00001 0.00001 0.00000 -0.00178 0.00202 -0.00009 -0.00003 0.00011 0.00008 0.00003 -0.00000 -0.00000 0.00000 0.00008 0.00003 -0.00000 -0.00000 0.00000 -0.00180 0.00202 -0.00009 0.00011 -0.00003 0.00112 0.00112 -0.00012 -0.00001 0.00017 0.00307 0.00304 -0.00016 0.01445 0.00111 -0.00044 0.00111 -0.00044 0.01452 0.10721 -0.00015</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">0.00046 18.90235 18.73911 0.04036 0.00012 0.00848 0.03019 0.03407 0.00487 -0.00115 -0.00962 -0.00158 -0.14225 0.01948 0.00252 0.00878 0.03312 0.03362 0.00401 -0.00092 -0.01035 -0.00184 -0.14280 0.01911 0.02112 0.01822 0.12276 -0.04380 -0.09411 0.00744 0.12227 -0.04424 0.01191 0.01904 -2.00556 2.26882 -0.39451 -0.11822 0.50740 0.08547 0.03059 -0.01606 -0.01524 0.01641 0.08507 0.02864 -0.01508 -0.01602 0.01695 -2.02021 2.27381 -0.39539 0.51336 -0.11810 0.36220 0.36171 -0.03869 0.00528 -0.10105 -1.85896 -1.84115 0.09516 -8.76036 -0.67283 0.26605 -0.67242 0.26842 -8.80157 -64.99000 0.09394</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">0.00016 6.74483 6.68658 0.01440 0.00004 0.00303 0.01077 0.01216 0.00174 -0.00041 -0.00343 -0.00056 -0.05076 0.00695 0.00090 0.00313 0.01182 0.01200 0.00143 -0.00033 -0.00369 -0.00066 -0.05096 0.00682 0.00754 0.00650 0.04380 -0.01563 -0.03358 0.00265 0.04363 -0.01578 0.00425 0.00680 -0.71563 0.80957 -0.14077 -0.04218 0.18105 0.03050 0.01092 -0.00573 -0.00544 0.00586 0.03035 0.01022 -0.00538 -0.00572 0.00605 -0.72086 0.81135 -0.14109 0.18318 -0.04214 0.12924 0.12907 -0.01380 0.00189 -0.03606 -0.66332 -0.65697 0.03395 -3.12591 -0.24008 0.09493 -0.23994 0.09578 -3.14062 -23.19005 0.03352</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">0.00015 6.30515 6.25069 0.01346 0.00004 0.00283 0.01007 0.01136 0.00162 -0.00038 -0.00321 -0.00053 -0.04745 0.00650 0.00084 0.00293 0.01105 0.01121 0.00134 -0.00031 -0.00345 -0.00061 -0.04763 0.00637 0.00705 0.00608 0.04095 -0.01461 -0.03139 0.00248 0.04079 -0.01476 0.00397 0.00635 -0.66898 0.75680 -0.13159 -0.03943 0.16925 0.02851 0.01020 -0.00536 -0.00508 0.00547 0.02838 0.00955 -0.00503 -0.00534 0.00565 -0.67387 0.75846 -0.13189 0.17124 -0.03939 0.12082 0.12065 -0.01290 0.00176 -0.03371 -0.62008 -0.61414 0.03174 -2.92214 -0.22443 0.08875 -0.22430 0.08954 -2.93589 -21.67833 0.03133</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="70">0.101169 -0.022542 -0.020157 0.006897 0.001558 0.002515 0.000809 0.000711 0.000475 0.000321 0.000298 0.000158 0.000384 -0.000046 0.001578 0.002513 0.000818 0.000715 0.000484 0.000326 0.000306 0.000164 0.000403 -0.000032 0.000645 -0.000296 0.000752 0.000728 0.001276 0.000964 0.000719 0.000692 0.000602 -0.000352 -0.001872 -0.001449 -0.001090 -0.000687 -0.000126 -0.001067 -0.000540 -0.000491 -0.000382 -0.000403 -0.001060 -0.000540 -0.000377 -0.000495 -0.000405 -0.001595 -0.001372 -0.001065 -0.000077 -0.000637 0.002130 0.002149 -0.000116 -0.059382 -0.006732 0.077677 0.076516 -0.004341 -0.039550 -0.001377 -0.000967 -0.001404 -0.000936 -0.039773 -0.765945 -0.004152</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="70">0.120041 -0.005549 -0.008001 0.009899 -0.000885 -0.000992 -0.000377 -0.000319 -0.000326 -0.000198 -0.000321 -0.000243 -0.000597 -0.000605 -0.000856 -0.000990 -0.000366 -0.000319 -0.000317 -0.000191 -0.000298 -0.000228 -0.000553 -0.000548 -0.001519 -0.000848 -0.001380 -0.000500 -0.000859 -0.000625 -0.001259 -0.000387 -0.001266 -0.000435 0.004859 0.002970 0.002310 0.000922 0.001033 -0.000490 -0.000123 0.000065 -0.000044 -0.000210 -0.000223 0.000020 0.000054 0.000208 -0.000120 0.004149 0.002473 0.002105 0.000889 0.000565 -0.001442 -0.001347 -0.002800 0.122507 0.011253 -0.028735 -0.032626 -0.000658 0.022732 0.000332 -0.000845 0.000829 -0.000807 0.010869 1.446435 -0.000748</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="70">-0.221210 0.028091 0.028158 -0.016796 -0.000673 -0.001523 -0.000432 -0.000392 -0.000149 -0.000123 0.000023 0.000086 0.000213 0.000651 -0.000722 -0.001523 -0.000452 -0.000396 -0.000168 -0.000134 -0.000008 0.000064 0.000150 0.000579 0.000874 0.001144 0.000628 -0.000228 -0.000417 -0.000339 0.000540 -0.000306 0.000664 0.000787 -0.002988 -0.001521 -0.001220 -0.000235 -0.000907 0.001556 0.000662 0.000426 0.000426 0.000614 0.001283 0.000520 0.000323 0.000286 0.000525 -0.002554 -0.001102 -0.001040 -0.000812 0.000071 -0.000688 -0.000802 0.002916 -0.063126 -0.004521 -0.048942 -0.043889 0.004999 0.016819 0.001045 0.001812 0.000575 0.001742 0.028904 -0.680490 0.004900</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="70">0.005977 -0.054061 0.055497 -0.000601 -0.000904 -0.001535 -0.000434 -0.000324 -0.000247 -0.000152 -0.000206 -0.000135 -0.000395 -0.000297 0.000930 0.001510 0.000449 0.000321 0.000267 0.000164 0.000238 0.000160 0.000465 0.000371 0.000851 0.001315 0.000604 0.000751 -0.000073 -0.000045 -0.000785 -0.000848 -0.001110 -0.001484 -0.007524 -0.002206 -0.000699 -0.001446 -0.001329 -0.000117 0.000016 0.000084 -0.000102 0.000022 0.000138 -0.000006 0.000123 -0.000076 -0.000023 0.007640 0.002200 0.000744 0.001328 0.001387 -0.000932 0.001058 -0.000187 0.000115 0.000744 0.022074 -0.023197 -0.005217 -0.002172 0.000493 -0.000646 -0.000430 0.000662 0.002847 0.023610 0.005261</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="70">0.111109 0.018705 0.013739 -0.010914 0.000713 0.000405 0.000399 0.000157 0.000404 0.000255 0.000555 0.000409 0.001009 0.001005 0.000631 0.000267 0.000363 0.000129 0.000384 0.000243 0.000540 0.000401 0.000983 0.000995 -0.002555 -0.002099 -0.001660 -0.000951 -0.001171 -0.000671 -0.001587 -0.000868 -0.002434 -0.001916 0.000187 -0.000823 -0.000113 -0.000877 -0.000174 0.000075 -0.000001 -0.000088 0.000159 -0.000048 0.000093 0.000016 0.000160 -0.000064 -0.000039 -0.000533 -0.001066 -0.000197 -0.000303 -0.001037 0.001912 0.001834 -0.003557 -0.040895 0.010864 0.001275 0.002900 -0.000103 -0.002586 -0.000035 0.000298 0.000072 0.000238 -0.003990 -0.000566 -0.000543</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="70">-0.017125 0.001801 0.001217 -0.001151 -0.000304 -0.000141 -0.000126 -0.000044 -0.000116 -0.000069 -0.000172 -0.000125 -0.000350 -0.000416 0.000299 0.000087 0.000114 0.000036 0.000123 0.000070 0.000188 0.000143 0.000399 0.000497 -0.001053 -0.001905 -0.000408 -0.000439 0.000033 0.000019 0.000602 0.000470 0.001289 0.002067 0.002096 0.002170 0.000856 0.001657 0.000449 -0.001415 -0.000753 -0.000741 -0.000567 -0.000449 0.001574 0.000810 0.000595 0.000763 0.000519 -0.002757 -0.002520 -0.001156 -0.000609 -0.001716 -0.000627 0.000656 0.000293 -0.008331 -0.000877 0.025277 -0.026810 -0.000277 0.065289 -0.002659 -0.000239 0.002682 0.000463 -0.065171 -0.100922 0.000798</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">-0.2969 0.0481 0.9537 -0.0253 0.998 -0.0582 0.9546 0.0414 0.2951</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2567 0.1209 0.1358</vector3>
                     <vector3 dictRef="g:coupling.mhz">6.289 -2.962 -3.327</vector3>
                     <vector3 dictRef="g:coupling.g">2.244 -1.057 -1.187</vector3>
                     <vector3 dictRef="g:coupling.ten">2.098 -0.988 -1.11</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Ru</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">99</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7605 0.6307 -0.1547 -0.2406 0.495 0.8349 0.6031 -0.5977 0.5282</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0712 0.0238 0.0474</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.989 3.001 5.987</vector3>
                     <vector3 dictRef="g:coupling.g">-3.207 1.071 2.136</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.998 1.001 1.997</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</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">0.7469 -0.6581 -0.0956 -0.2564 -0.4177 0.8717 0.6135 0.6265 0.4807</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0708 0.0235 0.0473</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.942 2.972 5.97</vector3>
                     <vector3 dictRef="g:coupling.g">-3.191 1.06 2.13</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.983 0.991 1.992</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</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">0.3636 0.0416 0.9306 0.0919 0.9925 -0.0803 0.927 -0.1148 -0.357</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0211 0.0099 0.0112</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.666 1.255 1.411</vector3>
                     <vector3 dictRef="g:coupling.g">-0.951 0.448 0.504</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.889 0.419 0.471</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</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">0.2593 0.9455 0.1971 -0.3165 -0.1097 0.9422 0.9125 -0.3067 0.2708</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.16 -0.118 0.278</vector3>
                     <vector3 dictRef="g:coupling.g">-0.057 -0.042 0.099</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.054 -0.039 0.093</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3321 0.7263 -0.6019 0.1441 0.5915 0.7933 0.9322 -0.3502 0.0917</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0016 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.841 -0.83 1.671</vector3>
                     <vector3 dictRef="g:coupling.g">-0.3 -0.296 0.596</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.281 -0.277 0.557</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2962 -0.0492 0.9539 0.2716 0.9531 0.1335 0.9157 -0.2986 0.2689</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.074 -0.07 0.143</vector3>
                     <vector3 dictRef="g:coupling.g">-0.026 -0.025 0.051</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.023 0.048</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">-0.2479 -0.4447 0.8607 0.1776 0.8525 0.4916 0.9524 -0.2747 0.1324</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.221 -0.22 0.441</vector3>
                     <vector3 dictRef="g:coupling.g">-0.079 -0.079 0.157</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.074 -0.073 0.147</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2579 0.9656 0.0337 -0.42 0.0806 0.904 0.8701 -0.2472 0.4263</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.053 -0.047 0.1</vector3>
                     <vector3 dictRef="g:coupling.g">-0.019 -0.017 0.036</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.018 -0.016 0.033</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">-0.4637 -0.3286 0.8228 0.0646 0.9136 0.4013 0.8836 -0.2392 0.4024</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.128 -0.128 0.255</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.046 0.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.043 0.085</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">-0.5435 0.2658 0.7962 0.3456 0.9353 -0.0763 0.7649 -0.2337 0.6002</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.055 -0.051 0.107</vector3>
                     <vector3 dictRef="g:coupling.g">-0.02 -0.018 0.038</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.019 -0.017 0.036</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">-0.6304 0.1926 0.752 0.2918 0.9565 -3.0E-4 0.7193 -0.2192 0.6592</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.155 -0.152 0.306</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.054 0.109</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.051 0.102</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">0.4329 0.8917 -0.1319 -0.5505 0.3774 0.7446 0.7138 -0.2498 0.6543</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.099 -0.095 0.194</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.034 0.069</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.032 0.065</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8176 0.022 -0.5754 0.1189 0.9713 0.2062 0.5634 -0.237 0.7915</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.406 -0.389 0.795</vector3>
                     <vector3 dictRef="g:coupling.g">-0.145 -0.139 0.284</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.135 -0.13 0.265</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">-0.257 0.9338 -0.2489 -0.3045 0.1662 0.9379 0.9172 0.3168 0.2417</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.16 -0.117 0.277</vector3>
                     <vector3 dictRef="g:coupling.g">-0.057 -0.042 0.099</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.039 0.092</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">-0.3249 0.7819 0.5321 0.1374 -0.5176 0.8445 0.9357 0.3475 0.0607</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.832 -0.818 1.65</vector3>
                     <vector3 dictRef="g:coupling.g">-0.297 -0.292 0.589</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.277 -0.273 0.55</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2928 0.1254 0.9479 -0.2616 0.943 -0.2056 0.9197 0.3082 0.2433</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.074 -0.069 0.143</vector3>
                     <vector3 dictRef="g:coupling.g">-0.026 -0.025 0.051</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.023 0.048</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">-0.2542 0.5803 0.7737 -0.1476 0.7674 -0.624 0.9558 0.2728 0.1094</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.22 -0.219 0.438</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.078 0.156</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.073 0.146</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2444 0.9637 -0.1078 -0.4189 -0.0047 0.908 0.8745 0.2671 0.4049</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.053 -0.046 0.1</vector3>
                     <vector3 dictRef="g:coupling.g">-0.019 -0.017 0.036</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.018 -0.015 0.033</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">-0.4585 0.5755 0.6772 0.0458 0.7762 -0.6288 0.8875 0.2573 0.3822</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.128 -0.127 0.255</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.045 0.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.042 0.085</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">-0.5447 -0.1988 0.8147 -0.3329 0.9429 0.0076 0.7697 0.2671 0.5798</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.056 -0.051 0.107</vector3>
                     <vector3 dictRef="g:coupling.g">-0.02 -0.018 0.038</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.019 -0.017 0.036</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">-0.6345 -0.1154 0.7642 -0.2712 0.9592 -0.0803 0.7238 0.2582 0.6399</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.155 -0.152 0.307</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.054 0.11</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.051 0.102</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">-0.3745 0.9272 -0.0025 -0.5857 -0.2345 0.7759 0.7188 0.2921 0.6308</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.1 -0.096 0.195</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.034 0.07</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.032 0.065</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8158 -0.0815 -0.5726 -0.1032 0.9536 -0.2827 0.5691 0.2897 0.7695</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.409 -0.392 0.802</vector3>
                     <vector3 dictRef="g:coupling.g">-0.146 -0.14 0.286</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.136 -0.131 0.267</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">0.2849 0.7847 0.5505 0.6903 -0.5665 0.4501 -0.6651 -0.2518 0.7031</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0017 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.262 -0.231 0.492</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.082 0.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.077 0.164</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">-0.1296 0.8843 0.4485 0.8457 -0.1376 0.5156 -0.5177 -0.4461 0.7301</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0018 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.071 -0.955 2.026</vector3>
                     <vector3 dictRef="g:coupling.g">-0.382 -0.341 0.723</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.357 -0.319 0.676</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2747 0.9611 -0.0294 0.6456 0.2071 0.7351 0.7126 0.1829 -0.6773</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -9.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.207 -0.127 0.333</vector3>
                     <vector3 dictRef="g:coupling.g">-0.074 -0.045 0.119</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.069 -0.042 0.111</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">-0.5017 0.849 -0.1659 0.3493 0.3743 0.859 0.7914 0.373 -0.4843</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.458 -0.43 0.888</vector3>
                     <vector3 dictRef="g:coupling.g">-0.163 -0.154 0.317</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.153 -0.144 0.296</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4555 0.0272 0.8898 0.0137 0.9992 -0.0375 0.8901 -0.0293 -0.4548</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.136 -0.116 0.252</vector3>
                     <vector3 dictRef="g:coupling.g">-0.049 -0.041 0.09</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.039 0.084</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0093 0.9989 -0.0449 0.39 0.0377 0.92 0.9208 -0.0261 -0.3893</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.334 -0.332 0.666</vector3>
                     <vector3 dictRef="g:coupling.g">-0.119 -0.119 0.238</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.111 -0.111 0.222</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2976 0.9535 -0.0489 0.6405 -0.1614 0.7508 0.7079 -0.2547 -0.6587</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -9.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.206 -0.127 0.332</vector3>
                     <vector3 dictRef="g:coupling.g">-0.073 -0.045 0.119</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.069 -0.042 0.111</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">0.5199 0.8488 0.0959 0.3406 -0.3089 0.888 0.7834 -0.429 -0.4497</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.455 -0.428 0.883</vector3>
                     <vector3 dictRef="g:coupling.g">-0.162 -0.153 0.315</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.152 -0.143 0.295</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2658 0.7417 -0.6158 0.7035 0.586 0.4022 -0.6592 0.3263 0.6775</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0017 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.26 -0.23 0.49</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.082 0.175</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.077 0.164</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1501 0.8395 -0.5222 0.8483 0.1618 0.5041 -0.5077 0.5187 0.6879</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0018 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.06 -0.946 2.006</vector3>
                     <vector3 dictRef="g:coupling.g">-0.378 -0.338 0.716</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.353 -0.316 0.669</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7818 0.5426 -0.3072 0.3268 0.063 0.943 -0.5311 0.8376 0.128</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0028 0.01</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.962 -0.373 1.335</vector3>
                     <vector3 dictRef="g:coupling.g">-0.343 -0.133 0.476</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.321 -0.125 0.445</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">-0.5046 -0.4909 0.7102 0.7868 0.0771 0.6123 -0.3554 0.8678 0.3474</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0023 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.327 -0.309 0.636</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.11 0.227</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.103 0.212</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">-0.2133 -0.2559 0.9429 0.9591 0.1289 0.252 -0.186 0.9581 0.218</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.761 -0.648 1.409</vector3>
                     <vector3 dictRef="g:coupling.g">-0.272 -0.231 0.503</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.254 -0.216 0.47</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7331 0.6172 -0.2858 0.5298 -0.2547 0.809 -0.4265 0.7444 0.5137</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0013 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.834 -0.71 1.544</vector3>
                     <vector3 dictRef="g:coupling.g">-0.298 -0.253 0.551</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.278 -0.237 0.515</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5509 -0.4882 0.6769 0.6395 0.2742 0.7182 -0.5362 0.8285 0.1612</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.581 -0.475 1.057</vector3>
                     <vector3 dictRef="g:coupling.g">-0.207 -0.17 0.377</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.194 -0.159 0.352</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">0.3803 0.8294 0.4092 0.9242 -0.3237 -0.2029 0.0358 -0.4553 0.8896</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.167 -0.14 0.306</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.05 0.109</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.056 -0.047 0.102</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">-0.2941 0.8181 0.4942 0.9558 0.2488 0.1569 -0.0054 -0.5185 0.8551</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.078 -0.072 0.15</vector3>
                     <vector3 dictRef="g:coupling.g">-0.028 -0.026 0.054</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.026 -0.024 0.05</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4407 0.7269 0.5267 0.8941 0.3033 0.3296 -0.0799 -0.6161 0.7836</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.279 -0.264 0.543</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.094 0.194</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.093 -0.088 0.181</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">-0.2703 0.7768 0.5687 0.9505 0.3094 0.0292 0.1533 -0.5485 0.822</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.226 -0.219 0.445</vector3>
                     <vector3 dictRef="g:coupling.g">-0.081 -0.078 0.159</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 -0.073 0.148</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">-0.4402 0.8293 0.3442 0.8968 0.3877 0.213 -0.0432 -0.4025 0.9144</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.218 -0.216 0.434</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.077 0.155</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.072 0.145</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3587 0.7979 -0.4844 0.9324 0.2809 -0.2276 0.0456 0.5333 0.8447</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.166 -0.14 0.306</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.05 0.109</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.056 -0.047 0.102</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">0.3097 0.7641 -0.5659 0.9508 -0.2525 0.1795 0.0057 0.5937 0.8047</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.078 -0.072 0.15</vector3>
                     <vector3 dictRef="g:coupling.g">-0.028 -0.026 0.053</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.026 -0.024 0.05</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">0.2885 0.7171 -0.6345 0.9432 -0.3269 0.0595 0.1648 0.6156 0.7706</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.225 -0.219 0.444</vector3>
                     <vector3 dictRef="g:coupling.g">-0.08 -0.078 0.158</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 -0.073 0.148</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4563 0.6649 -0.5914 0.8875 -0.2915 0.357 -0.065 0.6878 0.723</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.279 -0.264 0.543</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.094 0.194</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.093 -0.088 0.181</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4044 0.8066 -0.4312 0.9138 -0.3373 0.2261 -0.0369 0.4855 0.8735</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.218 -0.216 0.435</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.077 0.155</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.072 0.145</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">0.771 -0.5823 -0.2579 0.3274 0.015 0.9448 0.5463 0.8128 -0.2022</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0028 0.01</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.964 -0.373 1.338</vector3>
                     <vector3 dictRef="g:coupling.g">-0.344 -0.133 0.477</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.322 -0.125 0.446</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">-0.4943 0.5616 0.6636 0.7863 -0.0367 0.6167 0.3707 0.8266 -0.4234</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0023 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.328 -0.31 0.638</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.111 0.227</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.103 0.213</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2072 0.3434 0.9161 0.957 -0.1231 0.2626 0.203 0.9311 -0.3031</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.762 -0.648 1.41</vector3>
                     <vector3 dictRef="g:coupling.g">-0.272 -0.231 0.503</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.254 -0.216 0.47</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">-0.5412 0.5569 0.63 0.6351 -0.2203 0.7403 0.5511 0.8008 -0.2345</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.582 -0.475 1.057</vector3>
                     <vector3 dictRef="g:coupling.g">-0.208 -0.17 0.377</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.194 -0.159 0.353</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">0.7215 -0.6537 -0.2283 0.5351 0.317 0.7831 0.4395 0.6871 -0.5785</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0013 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.835 -0.711 1.546</vector3>
                     <vector3 dictRef="g:coupling.g">-0.298 -0.254 0.552</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.279 -0.237 0.516</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1392 0.7462 0.651 0.4794 0.626 -0.6151 0.8665 -0.2265 0.4448</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0015 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.07 -0.059 0.129</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 -0.021 0.046</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.02 0.043</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">-0.1546 -0.6741 0.7223 -0.4698 0.6933 0.5465 0.8691 0.2548 0.4239</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0015 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.07 -0.06 0.129</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 -0.021 0.046</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.02 0.043</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</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">0.0101 0.9989 -0.0449 0.8346 0.0163 0.5507 -0.5508 0.043 0.8335</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0025 0.0053</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.109 -0.095 0.204</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.034 0.073</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.036 -0.032 0.068</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</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">0.6891 0.0265 0.7241 0.7245 -0.0406 -0.688 0.0112 0.9988 -0.0472</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1023 -0.0206 0.1229</vector3>
                     <vector3 dictRef="g:coupling.mhz">7.406 1.487 -8.893</vector3>
                     <vector3 dictRef="g:coupling.g">2.643 0.531 -3.173</vector3>
                     <vector3 dictRef="g:coupling.ten">2.47 0.496 -2.966</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7412 -0.0409 -0.67 0.6711 0.0252 0.7409 0.0134 0.9988 -0.0461</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0166 0.0053 0.0113</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.201 -0.383 -0.818</vector3>
                     <vector3 dictRef="g:coupling.g">0.428 -0.137 -0.292</vector3>
                     <vector3 dictRef="g:coupling.ten">0.401 -0.128 -0.273</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0816 -0.5818 0.8092 -0.1947 0.787 0.5855 0.9775 0.2053 0.049</matrix>
                     <vector3 dictRef="g:coupling.au">-0.067 -0.0154 0.0824</vector3>
                     <vector3 dictRef="g:coupling.mhz">4.847 1.114 -5.961</vector3>
                     <vector3 dictRef="g:coupling.g">1.73 0.397 -2.127</vector3>
                     <vector3 dictRef="g:coupling.ten">1.617 0.371 -1.988</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0904 0.6522 0.7526 0.2051 0.7273 -0.6549 0.9746 -0.2135 0.068</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0668 -0.015 0.0818</vector3>
                     <vector3 dictRef="g:coupling.mhz">4.832 1.087 -5.919</vector3>
                     <vector3 dictRef="g:coupling.g">1.724 0.388 -2.112</vector3>
                     <vector3 dictRef="g:coupling.ten">1.612 0.363 -1.974</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.816 0.5777 0.0187 -0.5771 0.8124 0.0836 0.0331 -0.0791 0.9963</matrix>
                     <vector3 dictRef="g:coupling.au">-0.008 0.003 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.582 -0.218 -0.363</vector3>
                     <vector3 dictRef="g:coupling.g">0.207 -0.078 -0.13</vector3>
                     <vector3 dictRef="g:coupling.ten">0.194 -0.073 -0.121</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0617 -0.6885 0.7226 0.9977 0.062 -0.0261 -0.0269 0.7226 0.6907</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0456 -0.0396 0.0852</vector3>
                     <vector3 dictRef="g:coupling.mhz">3.3 2.867 -6.167</vector3>
                     <vector3 dictRef="g:coupling.g">1.177 1.023 -2.2</vector3>
                     <vector3 dictRef="g:coupling.ten">1.101 0.956 -2.057</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4179 0.7009 0.578 0.9055 0.2697 0.3276 -0.0737 -0.6603 0.7474</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0012 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.156 0.09 -0.246</vector3>
                     <vector3 dictRef="g:coupling.g">0.056 0.032 -0.088</vector3>
                     <vector3 dictRef="g:coupling.ten">0.052 0.03 -0.082</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7433 0.6687 -0.0185 -0.6562 0.7343 0.1737 0.1297 -0.117 0.9846</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -3.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.113 0.023 -0.136</vector3>
                     <vector3 dictRef="g:coupling.g">0.04 0.008 -0.049</vector3>
                     <vector3 dictRef="g:coupling.ten">0.038 0.008 -0.045</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4299 -0.6377 0.6392 0.9012 -0.2602 0.3465 -0.0546 0.725 0.6866</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0013 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.155 0.091 -0.246</vector3>
                     <vector3 dictRef="g:coupling.g">0.055 0.032 -0.088</vector3>
                     <vector3 dictRef="g:coupling.ten">0.052 0.03 -0.082</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7288 -0.6834 0.0435 0.6723 0.7021 -0.2345 0.1297 0.2002 0.9711</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -3.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.112 0.024 -0.135</vector3>
                     <vector3 dictRef="g:coupling.g">0.04 0.008 -0.048</vector3>
                     <vector3 dictRef="g:coupling.ten">0.037 0.008 -0.045</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0789 0.7497 0.657 0.9961 -0.085 -0.0227 -0.0388 -0.6563 0.7535</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0459 -0.0399 0.0859</vector3>
                     <vector3 dictRef="g:coupling.mhz">3.324 2.889 -6.213</vector3>
                     <vector3 dictRef="g:coupling.g">1.186 1.031 -2.217</vector3>
                     <vector3 dictRef="g:coupling.ten">1.109 0.964 -2.073</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 cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9999 -0.011 -0.0063 0.0068 0.0472 0.9989 0.0106 0.9988 -0.0473</matrix>
                     <vector3 dictRef="g:coupling.au">-0.7662 -0.6853 1.4515</vector3>
                     <vector3 dictRef="g:coupling.mhz">55.442 49.585 -105.027</vector3>
                     <vector3 dictRef="g:coupling.g">19.783 17.693 -37.476</vector3>
                     <vector3 dictRef="g:coupling.ten">18.493 16.54 -35.033</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /cluster/software/Gaussian/g16_B.01/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT419507.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2019-10-15T17:39:07.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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45.59200</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.76540877e+00 -7.63334602e-02 -2.32102332e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.97690299e+02 -2.44310237e-01 4.39704219e+02 2.63737401e+01 4.42509564e-01 4.66892818e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.0465 -0.0033 0.0018 0.0038 0.7231 3.9334 28.6783 33.7583 35.7540</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="204">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                        <array dataType="xsd:string"
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                        y3="4.58199259"
                        z3="3.1326642"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.71204744"
                        y3="3.5993817"
                        z3="4.28750611"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.54479039"
                        y3="4.46784168"
                        z3="2.93513706"/>
                  <atom elementType="C"
                        id="a40"
                        x3="0.69008907"
                        y3="2.33723694"
                        z3="-2.43017843"/>
                  <atom elementType="C"
                        id="a41"
                        x3="0.95957952"
                        y3="3.39627741"
                        z3="-3.47807177"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.66560474"
                        y3="4.12878942"
                        z3="-3.05414009"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.03173214"
                        y3="3.92458734"
                        z3="-3.73338676"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.4159502"
                        y3="2.94809947"
                        z3="-4.36983359"/>
                  <atom elementType="C"
                        id="a45"
                        x3="0.64242009"
                        y3="-2.57223837"
                        z3="-2.20732613"/>
                  <atom elementType="C"
                        id="a46"
                        x3="0.89085073"
                        y3="-3.72761443"
                        z3="-3.15366067"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.05051873"
                        y3="-4.24729031"
                        z3="-3.3752725"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.5666081"
                        y3="-4.44175849"
                        z3="-2.65557532"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.37227283"
                        y3="-3.37481148"
                        z3="-4.07452493"/>
                  <atom elementType="C"
                        id="a50"
                        x3="-0.48234109"
                        y3="-2.49716251"
                        z3="2.57596722"/>
                  <atom elementType="C"
                        id="a51"
                        x3="-0.71464059"
                        y3="-3.60751432"
                        z3="3.57849798"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.14445686"
                        y3="-4.2962402"
                        z3="3.5338313"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.62332986"
                        y3="-4.16893964"
                        z3="3.32534944"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.77418116"
                        y3="-3.19722942"
                        z3="4.59483166"/>
                  <atom elementType="N"
                        id="a55"
                        x3="-2.59272366"
                        y3="1.57863698"
                        z3="-0.57806755"/>
                  <atom elementType="N"
                        id="a56"
                        x3="-2.62256671"
                        y3="-1.58517713"
                        z3="-0.43636111"/>
                  <atom elementType="N"
                        id="a57"
                        x3="3.2594828"
                        y3="-0.07498131"
                        z3="-0.85182402"/>
                  <atom elementType="O"
                        id="a58"
                        x3="-1.05185701"
                        y3="0.05571964"
                        z3="1.1375646"/>
                  <atom elementType="O"
                        id="a59"
                        x3="-0.51807262"
                        y3="-0.05947987"
                        z3="-1.2913341"/>
                  <atom elementType="O"
                        id="a60"
                        x3="1.12071562"
                        y3="1.23090102"
                        z3="0.22126455"/>
                  <atom elementType="O"
                        id="a61"
                        x3="1.09713527"
                        y3="-1.23907322"
                        z3="0.33345958"/>
                  <atom elementType="O"
                        id="a62"
                        x3="-0.88723331"
                        y3="2.81010371"
                        z3="1.15764422"/>
                  <atom elementType="O"
                        id="a63"
                        x3="0.19124057"
                        y3="1.73816298"
                        z3="2.85198632"/>
                  <atom elementType="O"
                        id="a64"
                        x3="-0.24483703"
                        y3="2.59064095"
                        z3="-1.60861539"/>
                  <atom elementType="O"
                        id="a65"
                        x3="1.44497878"
                        y3="1.3154682"
                        z3="-2.46065665"/>
                  <atom elementType="O"
                        id="a66"
                        x3="-0.29714048"
                        y3="-2.7315382"
                        z3="-1.3676539"/>
                  <atom elementType="O"
                        id="a67"
                        x3="1.41696817"
                        y3="-1.57223575"
                        z3="-2.32956723"/>
                  <atom elementType="O"
                        id="a68"
                        x3="0.16187961"
                        y3="-1.48957115"
                        z3="2.99832073"/>
                  <atom elementType="O"
                        id="a69"
                        x3="2.26545611"
                        y3="0.09813573"
                        z3="2.76351414"/>
                  <atom elementType="O"
                        id="a70"
                        x3="-0.93900053"
                        y3="-2.68893125"
                        z3="1.40686959"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a68" order="S"/>
                  <bond atomRefs2="a1 a63" order="S"/>
                  <bond atomRefs2="a1 a58" order="S"/>
                  <bond atomRefs2="a1 a60" order="S"/>
                  <bond atomRefs2="a1 a61" order="S"/>
                  <bond atomRefs2="a1 a69" order="S"/>
                  <bond atomRefs2="a2 a64" order="S"/>
                  <bond atomRefs2="a2 a62" order="S"/>
                  <bond atomRefs2="a2 a55" order="S"/>
                  <bond atomRefs2="a2 a60" order="S"/>
                  <bond atomRefs2="a2 a58" order="S"/>
                  <bond atomRefs2="a2 a59" order="S"/>
                  <bond atomRefs2="a3 a66" order="S"/>
                  <bond atomRefs2="a3 a70" order="S"/>
                  <bond atomRefs2="a3 a56" order="S"/>
                  <bond atomRefs2="a3 a61" order="S"/>
                  <bond atomRefs2="a3 a58" order="S"/>
                  <bond atomRefs2="a3 a59" order="S"/>
                  <bond atomRefs2="a4 a57" order="S"/>
                  <bond atomRefs2="a4 a67" order="S"/>
                  <bond atomRefs2="a4 a65" order="S"/>
                  <bond atomRefs2="a4 a61" order="S"/>
                  <bond atomRefs2="a4 a60" order="S"/>
                  <bond atomRefs2="a4 a59" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a55" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a56" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a62" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a67" order="S"/>
                  <bond atomRefs2="a45 a66" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a70" order="S"/>
                  <bond atomRefs2="a50 a68" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">804.1280000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/3C5H5N.4C2H3O2.3Co.5O.Ru/c3*1-2-4-6-5-3-1;4*1-2(3)4;;;;;;;;;/h3*1-5H;4*1H3;;;;;;;;;/q3*-1;4*-2;3*+3;;;;;;+2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,5,13,55;19,17,21,15,23,56;29,27,31,25,33,57;36,35,62,63;41,40,64,65;46,45,66,67;51,50,68,70;2;3;4;58;59;60;61;69;1/E:3*(2,3)(4,5);4*(3,4);;;;;;;;;/CRV:3*1.3,2.3,3.3,4.3,5.3,6-1;4*2.3,3-1,4-1;;;;;;;;;/rA:70RuCoCoCoC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3CHHHC3CHHHC3CHHHC3CHHHNNNO3O3O3O3OOOOOOOO1O/rB:;;;;s5;s5;s7;s7;s9;s9;s11;s11;s13;;s15;s15;s17;s17;s19;s19;s21;s21;s23;;s25;s25;s27;s27;s29;s29;s31;s31;s33;;s35;s36;s36;s36;;s40;s41;s41;s41;;s45;s46;s46;s46;;s50;s51;s51;s51;s2s5s13;s3s15s23;s4s25s33;s1s2s3;s2s3s4;s1s2s4;s1s3s4;s2s35;s1s35;s2s40;s4s40;s3s45;s4s45;s1s50;s1;s3s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Oct-2019</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">ES64L-G16RevB.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UTPSSh</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Stability</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">utpssh/def2svp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">symmetry=none</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=(maxcycle=128,xqc)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(cpcm,solvent=cyclohexane)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">empiricaldispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">iop(3/175=1219000,3/176=1223000)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=read</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">stable=opt</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="2">
               <atomArray>
                  <atom elementType="Ru"
                        id="a1"
                        x3="0.897425"
                        y3="0.064975"
                        z3="1.761275">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Co"
                        id="a2"
                        x3="-0.727882"
                        y3="1.396269"
                        z3="-0.156122">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Co"
                        id="a3"
                        x3="-0.754846"
                        y3="-1.402145"
                        z3="-0.028947">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Co"
                        id="a4"
                        x3="1.339787"
                        y3="-0.069503"
                        z3="-1.118486">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.490515"
                        y3="1.71027"
                        z3="0.411992">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a6"
                        x3="-3.086568"
                        y3="1.644298"
                        z3="1.422081">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.844426"
                        y3="1.904675"
                        z3="0.14591">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="-5.547979"
                        y3="2.006746"
                        z3="0.973507">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.271319"
                        y3="1.957148"
                        z3="-1.184325">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-6.326176"
                        y3="2.109901"
                        z3="-1.423127">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.327091"
                        y3="1.803487"
                        z3="-2.203731">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a12"
                        x3="-4.616682"
                        y3="1.825046"
                        z3="-3.25541">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.990479"
                        y3="1.610783"
                        z3="-1.860238">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.201365"
                        y3="1.469061"
                        z3="-2.598395">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.523563"
                        y3="-1.633367"
                        z3="0.55838">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.120547"
                        y3="-1.504378"
                        z3="1.562641">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.879972"
                        y3="-1.825129"
                        z3="0.303403">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.585992"
                        y3="-1.858643"
                        z3="1.134507">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.30597"
                        y3="-1.963436"
                        z3="-1.020941">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="-6.362777"
                        y3="-2.116103"
                        z3="-1.250991">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.358216"
                        y3="-1.895701"
                        z3="-2.046368">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.646894"
                        y3="-1.985675"
                        z3="-3.094665">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.019118"
                        y3="-1.700498"
                        z3="-1.71411">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.226591"
                        y3="-1.621102"
                        z3="-2.458067">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a25"
                        x3="3.92383"
                        y3="1.088566"
                        z3="-0.75681">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="3.322675"
                        y3="1.98657"
                        z3="-0.900579">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a27"
                        x3="5.288285"
                        y3="1.129498"
                        z3="-0.476829">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="5.796681"
                        y3="2.092087"
                        z3="-0.404438">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a29"
                        x3="5.973981"
                        y3="-0.073452"
                        z3="-0.283776">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="7.042566"
                        y3="-0.072741"
                        z3="-0.057639">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a31"
                        x3="5.268555"
                        y3="-1.276944"
                        z3="-0.376104">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="5.761244"
                        y3="-2.238291"
                        z3="-0.223277">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a33"
                        x3="3.904783"
                        y3="-1.237201"
                        z3="-0.659652">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="3.289152"
                        y3="-2.134164"
                        z3="-0.729443">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a35"
                        x3="-0.434266"
                        y3="2.715539"
                        z3="2.339904">
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                  </atom>
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                        id="a37"
                        x3="0.225126"
                        y3="4.581993"
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                  <atom elementType="H"
                        id="a38"
                        x3="-0.712047"
                        y3="3.599382"
                        z3="4.287506">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.54479"
                        y3="4.467842"
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a40"
                        x3="0.690089"
                        y3="2.337237"
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                  </atom>
                  <atom elementType="C"
                        id="a41"
                        x3="0.95958"
                        y3="3.396277"
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                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="1.665605"
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                  <atom elementType="H"
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                        id="a44"
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                  <atom elementType="C"
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                  <atom elementType="C"
                        id="a51"
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                  <atom elementType="H"
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                        id="a54"
                        x3="-0.774181"
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                  </atom>
                  <atom elementType="N"
                        id="a55"
                        x3="-2.592724"
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                        z3="-0.578068">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a56"
                        x3="-2.622567"
                        y3="-1.585177"
                        z3="-0.436361">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a57"
                        x3="3.259483"
                        y3="-0.074981"
                        z3="-0.851824">
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                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a58"
                        x3="-1.051857"
                        y3="0.05572"
                        z3="1.137565">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a59"
                        x3="-0.518073"
                        y3="-0.05948"
                        z3="-1.291334">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a60"
                        x3="1.120716"
                        y3="1.230901"
                        z3="0.221265">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a61"
                        x3="1.097135"
                        y3="-1.239073"
                        z3="0.33346">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a62"
                        x3="-0.887233"
                        y3="2.810104"
                        z3="1.157644">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a63"
                        x3="0.191241"
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                        z3="2.851986">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a64"
                        x3="-0.244837"
                        y3="2.590641"
                        z3="-1.608615">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="O"
                        id="a65"
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                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a66"
                        x3="-0.29714"
                        y3="-2.731538"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a67"
                        x3="1.416968"
                        y3="-1.572236"
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="O"
                        id="a68"
                        x3="0.16188"
                        y3="-1.489571"
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                  </atom>
                  <atom elementType="O"
                        id="a69"
                        x3="2.265456"
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                        z3="2.763514">
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                  </atom>
                  <atom elementType="O"
                        id="a70"
                        x3="-0.939001"
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a68" order="S"/>
                  <bond atomRefs2="a1 a63" order="S"/>
                  <bond atomRefs2="a1 a58" order="S"/>
                  <bond atomRefs2="a1 a60" order="S"/>
                  <bond atomRefs2="a1 a61" order="S"/>
                  <bond atomRefs2="a1 a69" order="S"/>
                  <bond atomRefs2="a2 a64" order="S"/>
                  <bond atomRefs2="a2 a62" order="S"/>
                  <bond atomRefs2="a2 a55" order="S"/>
                  <bond atomRefs2="a2 a60" order="S"/>
                  <bond atomRefs2="a2 a58" order="S"/>
                  <bond atomRefs2="a2 a59" order="S"/>
                  <bond atomRefs2="a3 a66" order="S"/>
                  <bond atomRefs2="a3 a70" order="S"/>
                  <bond atomRefs2="a3 a56" order="S"/>
                  <bond atomRefs2="a3 a61" order="S"/>
                  <bond atomRefs2="a3 a58" order="S"/>
                  <bond atomRefs2="a3 a59" order="S"/>
                  <bond atomRefs2="a4 a57" order="S"/>
                  <bond atomRefs2="a4 a67" order="S"/>
                  <bond atomRefs2="a4 a65" order="S"/>
                  <bond atomRefs2="a4 a61" order="S"/>
                  <bond atomRefs2="a4 a60" order="S"/>
                  <bond atomRefs2="a4 a59" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a55" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a56" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a62" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a67" order="S"/>
                  <bond atomRefs2="a45 a66" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a70" order="S"/>
                  <bond atomRefs2="a50 a68" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
               </bondArray>
               <formula concise="C23H27Co3N3O13Ru"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">804.1280000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/3C5H5N.4C2H3O2.3Co.5O.Ru/c3*1-2-4-6-5-3-1;4*1-2(3)4;;;;;;;;;/h3*1-5H;4*1H3;;;;;;;;;/q3*-1;4*-2;3*+3;;;;;;+2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,5,13,55;19,17,21,15,23,56;29,27,31,25,33,57;36,35,62,63;41,40,64,65;46,45,66,67;51,50,68,70;2;3;4;58;59;60;61;69;1/E:3*(2,3)(4,5);4*(3,4);;;;;;;;;/CRV:3*1.3,2.3,3.3,4.3,5.3,6-1;4*2.3,3-1,4-1;;;;;;;;;/rA:70RuCoCoCoC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3CHHHC3CHHHC3CHHHC3CHHHNNNO3O3O3O3OOOOOOOO1O/rB:;;;;s5;s5;s7;s7;s9;s9;s11;s11;s13;;s15;s15;s17;s17;s19;s19;s21;s21;s23;;s25;s25;s27;s27;s29;s29;s31;s31;s33;;s35;s36;s36;s36;;s40;s41;s41;s41;;s45;s46;s46;s46;;s50;s51;s51;s51;s2s5s13;s3s15s23;s4s25s33;s1s2s3;s2s3s4;s1s2s4;s1s3s4;s2s35;s1s35;s2s40;s4s40;s3s45;s4s45;s1s50;s1;s3s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=40</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">LindaWorkers=c1-37-ib</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=150GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=/cluster/home/bastiabs/rureact/cyc2/cru_oxo002.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) scrf=(cpcm,solv</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=3,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,14=-4,25=1,30=1,70=2101,72=17,74=-35,116=2,124=31,175=1219000,176=1223000/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=128,8=3,13=1,38=6,53=17/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=1,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">9/8=-3,42=1,46=1/14</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=128,8=3,17=40,38=6,53=17/8(-2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Molecule Name</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="70">102 59 59 59 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 12 1 1 1 12 12 1 1 1 12 12 1 1 1 12 12 1 1 1 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="70">101.9037000 58.9331978 58.9331978 58.9331978 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="70">0 7 7 7 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 0 1 1 1 0 0 1 1 1 0 0 1 1 1 0 0 1 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="70">221.7600000 25.3800000 25.3800000 25.3800000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /cluster/software/Gaussian/g16_B.01/l101.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2SVP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">70</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">70</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">70</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX=  0.100000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.900000  0.900000  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=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.1022479509</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">C-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">CycloHexane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.016500</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.035188</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1001995 0.0689442 0.0670365</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 64620 NPrTT= 252418 LenC2= 54271 LenP2D= 132893.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 7 Len= 274</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 805 RedAO= T EigKep= 4.10D-04 NBF= 805</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 805 1.00D-06 EigRej= -1.00D+00 NBFU= 805</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 44.</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= 835 822 825 828 835 MxSgAt= 70 MxSgA2= 70.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="189">-32.73850 -28.36669 -28.36666 -28.36640 -28.36629 -28.36558 -28.36554 -28.36544 -28.36538 -28.36501 -19.06721 -19.05726 -19.05724 -19.05653 -19.05641 -19.05409 -19.05404 -19.05375 -19.05367 -19.05249 -19.05240 -19.03940 -19.03772 -14.31129 -14.31123 -14.30423 -10.23961 -10.23955 -10.23545 -10.23538 -10.18368 -10.18360 -10.18348 -10.18339 -10.17742 -10.17739 -10.16594 -10.16588 -10.15875 -10.15652 -10.15644 -10.15627 -10.15621 -10.14918 -10.14916 -10.12715 -10.12709 -10.12246 -10.12241 -3.69346 -3.69325 -3.69323 -3.05619 -2.37621 -2.37592 -2.37470 -2.37404 -2.37378 -2.37335 -2.37296 -2.37259 -2.37247 -1.93393 -1.89222 -1.89197 -1.03181 -1.03004 -1.02737 -1.02650 -0.95114 -0.94819 -0.94694 -0.94401 -0.94254 -0.94135 -0.93938 -0.90263 -0.87790 -0.87061 -0.86374 -0.84903 -0.79773 -0.79589 -0.78964 -0.75926 -0.75590 -0.75064 -0.70441 -0.70420 -0.69990 -0.69982 -0.63408 -0.63168 -0.62593 -0.62494 -0.62243 -0.61666 -0.53913 -0.53780 -0.53296 -0.52151 -0.52057 -0.51875 -0.51541 -0.48744 -0.48566 -0.48015 -0.47965 -0.47297 -0.46942 -0.46761 -0.46538 -0.46317 -0.46061 -0.44715 -0.44583 -0.44466 -0.44290 -0.44027 -0.43918 -0.43497 -0.43360 -0.43323 -0.42964 -0.42790 -0.42644 -0.42329 -0.42159 -0.42061 -0.41218 -0.40435 -0.39991 -0.39447 -0.39365 -0.38376 -0.38220 -0.37986 -0.37934 -0.37747 -0.37559 -0.37350 -0.37008 -0.36958 -0.36502 -0.36166 -0.36124 -0.35823 -0.35127 -0.34819 -0.34311 -0.34118 -0.33618 -0.32845 -0.32754 -0.32579 -0.31641 -0.31410 -0.30977 -0.30299 -0.30268 -0.30162 -0.30147 -0.30016 -0.29843 -0.29167 -0.28878 -0.28619 -0.28288 -0.27918 -0.27623 -0.27216 -0.27071 -0.26858 -0.26547 -0.26504 -0.26085 -0.24576 -0.24214 -0.23244 -0.22021 -0.21969 -0.21836 -0.21706 -0.21581 -0.21299 -0.20640 -0.20452 -0.18873 -0.17518</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="611">-0.11134 -0.07712 -0.06473 -0.06314 -0.06065 -0.05833 -0.05739 -0.05633 -0.05621 -0.05111 -0.04885 -0.03653 -0.03234 -0.02828 -0.00025 0.00480 0.00744 0.01436 0.01599 0.04131 0.05520 0.05819 0.06554 0.07007 0.07094 0.08122 0.08805 0.09009 0.10126 0.10294 0.10309 0.10806 0.11054 0.11159 0.11642 0.11994 0.12631 0.12854 0.13321 0.13373 0.13600 0.13666 0.13999 0.14325 0.14380 0.14733 0.14938 0.14994 0.16037 0.16166 0.16897 0.16936 0.16970 0.17671 0.18662 0.19752 0.21430 0.21654 0.22250 0.23087 0.23236 0.23709 0.24249 0.24858 0.25440 0.26317 0.26413 0.26620 0.27709 0.28060 0.28289 0.28480 0.28671 0.29855 0.30224 0.30362 0.31600 0.32320 0.32509 0.32633 0.34174 0.34279 0.34475 0.34813 0.35777 0.36075 0.36775 0.36878 0.38409 0.39444 0.39849 0.40630 0.41055 0.41093 0.41393 0.41539 0.42221 0.42402 0.43195 0.43205 0.44265 0.44471 0.44530 0.44588 0.45822 0.45942 0.46356 0.46460 0.46751 0.47137 0.47447 0.47699 0.47914 0.47937 0.48833 0.48984 0.49116 0.49727 0.50139 0.50472 0.51719 0.51744 0.51801 0.52209 0.52292 0.52501 0.52602 0.53293 0.53461 0.53735 0.54047 0.54104 0.54415 0.54607 0.55167 0.55285 0.55761 0.55995 0.56220 0.57300 0.57446 0.57807 0.58222 0.58308 0.58797 0.59193 0.60061 0.60162 0.60754 0.60937 0.61510 0.61568 0.61908 0.61914 0.62838 0.62987 0.63310 0.63998 0.64365 0.64487 0.64657 0.65045 0.65859 0.65952 0.66047 0.66509 0.66948 0.67034 0.67054 0.67337 0.67432 0.67742 0.68057 0.68149 0.68538 0.68560 0.68890 0.68943 0.69292 0.69527 0.69752 0.69759 0.70300 0.70465 0.70956 0.71058 0.71896 0.72545 0.73072 0.73180 0.73960 0.74496 0.75356 0.76171 0.76885 0.77073 0.77528 0.78552 0.78949 0.79103 0.79858 0.81115 0.81725 0.81997 0.82303 0.83514 0.83985 0.84615 0.85038 0.86364 0.88864 0.89829 0.90438 0.90802 0.91128 0.93866 0.94502 0.94685 0.95612 0.98669 0.99083 0.99674 1.01022 1.02113 1.02304 1.04225 1.04811 1.05307 1.05889 1.06656 1.06825 1.08292 1.08543 1.09183 1.09329 1.10289 1.11391 1.12002 1.12370 1.12377 1.13442 1.14467 1.14804 1.15221 1.15901 1.16249 1.17481 1.17735 1.17961 1.18920 1.19301 1.19926 1.20138 1.20505 1.21170 1.22127 1.22292 1.22537 1.23016 1.23382 1.23665 1.23994 1.24164 1.25338 1.25479 1.26129 1.26703 1.26918 1.27197 1.27342 1.27812 1.28248 1.29116 1.29706 1.31357 1.31793 1.32518 1.32702 1.33963 1.34306 1.34331 1.35254 1.36264 1.36565 1.37016 1.37736 1.37782 1.38924 1.39290 1.40200 1.40250 1.40654 1.41141 1.42020 1.42767 1.43738 1.44203 1.44247 1.45588 1.46064 1.46492 1.47026 1.47343 1.47934 1.48528 1.48794 1.50270 1.50481 1.51256 1.52673 1.53389 1.53701 1.54488 1.54636 1.55464 1.55648 1.55990 1.57841 1.57907 1.59503 1.59751 1.60682 1.61574 1.61726 1.63003 1.64004 1.65333 1.65434 1.65919 1.66192 1.66606 1.67474 1.67838 1.68136 1.68698 1.68849 1.70461 1.70753 1.70950 1.71116 1.72286 1.72525 1.72946 1.73596 1.73945 1.74061 1.74527 1.74993 1.75158 1.75342 1.75762 1.75824 1.75958 1.76009 1.76269 1.77296 1.77389 1.77601 1.78057 1.78408 1.78659 1.79690 1.80247 1.80692 1.80933 1.81273 1.81322 1.81411 1.81670 1.82874 1.83082 1.83315 1.84004 1.84547 1.85277 1.85627 1.86014 1.86265 1.87574 1.88873 1.89266 1.90065 1.91065 1.91211 1.91753 1.93318 1.93365 1.93950 1.94670 1.95463 1.96136 1.96877 1.96934 1.97651 1.97713 1.97833 1.98485 1.98707 1.99655 1.99748 2.00441 2.00871 2.01372 2.01827 2.02344 2.02526 2.03486 2.04793 2.04901 2.05623 2.05767 2.06083 2.07562 2.08519 2.08745 2.09732 2.10669 2.11058 2.11740 2.12279 2.12590 2.13464 2.13726 2.14700 2.15007 2.15939 2.16984 2.17238 2.18613 2.19304 2.20455 2.20911 2.21515 2.22341 2.22979 2.25015 2.25321 2.26772 2.28097 2.28128 2.28983 2.29438 2.31396 2.32695 2.33269 2.33564 2.33701 2.33893 2.36308 2.38401 2.39131 2.39880 2.40004 2.40316 2.40378 2.40467 2.41386 2.42347 2.42636 2.43882 2.44056 2.45810 2.47200 2.47385 2.47685 2.48677 2.49215 2.49476 2.49714 2.50379 2.53941 2.54318 2.55031 2.58700 2.59523 2.59731 2.59973 2.60194 2.62088 2.62329 2.63256 2.63386 2.63668 2.64487 2.65214 2.66346 2.66704 2.67050 2.68260 2.69637 2.70188 2.70862 2.71524 2.71711 2.72269 2.72571 2.72707 2.73168 2.73909 2.74214 2.75187 2.75240 2.75277 2.75518 2.76772 2.76913 2.77487 2.77989 2.78196 2.79535 2.80921 2.82131 2.82699 2.83150 2.84449 2.84903 2.85086 2.85885 2.86809 2.87048 2.87756 2.88065 2.88701 2.89594 2.90351 2.90736 2.91918 2.92020 2.92577 2.93650 2.93985 2.94297 2.95342 2.95546 2.96091 2.97323 2.97715 2.97791 2.98543 2.98920 2.99739 2.99953 3.00071 3.01276 3.01301 3.02155 3.02421 3.04552 3.06306 3.07500 3.09344 3.09585 3.10849 3.12022 3.13413 3.13872 3.14116 3.14490 3.15245 3.15775 3.18049 3.20579 3.21128 3.21952 3.22187 3.23269 3.25888 3.31011 3.31138 3.31423 3.32870 3.33861 3.34758 3.35545 3.38059 3.38464 3.39825 3.42418 3.59725 3.60323 3.61495 3.62273 3.66259 3.67363 3.67450 3.68187 3.68193 3.68761 3.68866 4.83898 4.83922 4.84274 4.84447 4.84621 4.84843 4.84918 4.85557 4.85585 4.85777 4.86051 4.86533 4.93529 4.94135 4.94148 4.94598 4.96128 4.97267 4.98245 4.99174 5.01641 45.58243</array>
                  <array dataType="xsd:double" dictRef="g:betaocc" size="193">-277.33583 -277.33581 -277.33563 -32.73857 -32.73850 -32.73847 -28.36674 -28.36671 -28.36637 -28.36636 -28.36553 -28.36548 -28.36534 -28.36529 -28.36498 -19.05727 -19.05725 -19.05712 -19.05652 -19.05640 -19.05360 -19.05352 -19.05351 -19.05347 -19.05248 -19.05240 -19.03924 -19.03770 -14.31127 -14.31121 -14.30423 -10.23961 -10.23955 -10.23551 -10.23544 -10.18368 -10.18360 -10.18348 -10.18338 -10.17742 -10.17740 -10.16594 -10.16588 -10.15875 -10.15652 -10.15644 -10.15627 -10.15620 -10.14917 -10.14915 -10.12715 -10.12709 -10.12242 -10.12237 -3.69345 -3.69319 -3.69315 -3.03516 -2.37597 -2.37578 -2.37457 -2.37430 -2.37385 -2.37346 -2.37296 -2.37236 -2.37230 -1.91018 -1.87649 -1.86121 -1.03179 -1.03003 -1.02700 -1.02610 -0.95109 -0.94812 -0.94693 -0.94389 -0.94205 -0.94096 -0.93937 -0.90124 -0.87002 -0.86824 -0.85928 -0.84178 -0.79772 -0.79588 -0.78963 -0.75926 -0.75590 -0.75063 -0.70440 -0.70419 -0.69974 -0.69967 -0.63407 -0.63167 -0.62592 -0.62493 -0.62243 -0.61666 -0.53911 -0.53772 -0.53295 -0.52137 -0.52027 -0.51845 -0.51496 -0.48742 -0.48563 -0.48006 -0.47929 -0.47201 -0.46934 -0.46729 -0.46524 -0.46280 -0.46056 -0.44687 -0.44419 -0.44361 -0.44219 -0.44018 -0.43788 -0.43490 -0.43327 -0.43291 -0.42947 -0.42782 -0.42549 -0.42322 -0.42143 -0.42021 -0.41144 -0.40264 -0.39976 -0.39084 -0.38365 -0.38282 -0.38147 -0.37937 -0.37706 -0.37533 -0.37349 -0.37230 -0.37006 -0.36937 -0.36258 -0.36151 -0.36008 -0.35789 -0.35015 -0.34752 -0.33852 -0.33763 -0.32736 -0.32673 -0.32517 -0.32168 -0.31588 -0.31351 -0.30954 -0.30231 -0.30142 -0.29999 -0.29937 -0.29801 -0.29317 -0.29134 -0.28846 -0.28588 -0.28131 -0.27861 -0.27203 -0.27153 -0.26938 -0.26557 -0.26312 -0.26086 -0.26072 -0.24508 -0.24180 -0.23197 -0.21849 -0.21842 -0.21791 -0.21548 -0.21496 -0.21222 -0.20616 -0.20421 -0.18461</array>
                  <array dataType="xsd:double" dictRef="g:betavirt" size="612">-0.10032 -0.08789 -0.07710 -0.06398 -0.06321 -0.06070 -0.05792 -0.05697 -0.05627 -0.05550 -0.04897 -0.04882 -0.03628 -0.03228 -0.01805 0.00270 0.00554 0.00751 0.01464 0.01761 0.04139 0.05526 0.05829 0.06583 0.07015 0.07095 0.08144 0.08821 0.09010 0.10195 0.10307 0.10328 0.10810 0.11061 0.11159 0.11691 0.11996 0.12665 0.12873 0.13325 0.13377 0.13608 0.13706 0.14002 0.14335 0.14388 0.14778 0.14950 0.15008 0.16044 0.16208 0.16927 0.16970 0.17014 0.17673 0.18729 0.19785 0.21434 0.21656 0.22274 0.23094 0.23247 0.23715 0.24258 0.24861 0.25448 0.26318 0.26418 0.26637 0.27712 0.28064 0.28293 0.28481 0.28680 0.29946 0.30238 0.30532 0.31639 0.32351 0.32510 0.32634 0.34233 0.34307 0.34486 0.34867 0.35947 0.36154 0.36858 0.36939 0.38414 0.39461 0.39878 0.40657 0.41095 0.41120 0.41439 0.41568 0.42298 0.42537 0.43207 0.43218 0.44277 0.44476 0.44545 0.44668 0.45884 0.45999 0.46368 0.46543 0.46810 0.47164 0.47458 0.47711 0.47926 0.47981 0.48836 0.49128 0.49167 0.49813 0.50199 0.50586 0.51740 0.51762 0.51853 0.52253 0.52388 0.52620 0.52671 0.53303 0.53486 0.53742 0.54060 0.54121 0.54440 0.54611 0.55208 0.55331 0.55900 0.56071 0.56250 0.57308 0.57544 0.57823 0.58244 0.58357 0.58833 0.59217 0.60162 0.60214 0.60887 0.60951 0.61594 0.61616 0.61936 0.61937 0.62859 0.63004 0.63319 0.64015 0.64446 0.64583 0.64673 0.65082 0.65875 0.65960 0.66060 0.66516 0.66957 0.67043 0.67062 0.67344 0.67448 0.67752 0.68069 0.68154 0.68540 0.68573 0.68907 0.68966 0.69344 0.69562 0.69763 0.69819 0.70323 0.70531 0.70984 0.71060 0.71900 0.72558 0.73096 0.73248 0.73984 0.74505 0.75366 0.76259 0.76924 0.77131 0.77571 0.78755 0.78971 0.79139 0.79973 0.81145 0.81730 0.82047 0.82320 0.83520 0.84072 0.84641 0.85194 0.86382 0.88912 0.89881 0.90480 0.90828 0.91214 0.93875 0.94508 0.94689 0.95769 0.98680 0.99090 0.99776 1.01096 1.02124 1.02384 1.04385 1.05021 1.05570 1.05992 1.06881 1.06938 1.08381 1.08573 1.09225 1.09727 1.10598 1.11470 1.12167 1.12406 1.12416 1.13460 1.14502 1.14896 1.15250 1.16037 1.16273 1.17552 1.18005 1.18536 1.19032 1.19336 1.19944 1.20217 1.20536 1.21423 1.22188 1.22308 1.22541 1.23077 1.23439 1.23677 1.24046 1.24399 1.25348 1.25513 1.26181 1.26758 1.26945 1.27280 1.27432 1.27890 1.28270 1.29126 1.29773 1.31459 1.31823 1.32575 1.32728 1.33990 1.34350 1.34371 1.35300 1.36308 1.36612 1.37082 1.37789 1.37835 1.39005 1.39318 1.40258 1.40297 1.40693 1.41233 1.42213 1.42799 1.43769 1.44220 1.44263 1.45648 1.46185 1.46686 1.47095 1.47365 1.48013 1.48587 1.48821 1.50294 1.50590 1.51607 1.52733 1.53420 1.53876 1.54540 1.54719 1.55499 1.55763 1.56076 1.57942 1.58247 1.59593 1.59783 1.60700 1.61653 1.61782 1.63112 1.64113 1.65416 1.65459 1.65966 1.66700 1.66887 1.67676 1.68169 1.68192 1.68830 1.69020 1.70586 1.70826 1.71165 1.71198 1.72325 1.72593 1.73061 1.73710 1.73986 1.74123 1.74631 1.75007 1.75200 1.75390 1.75776 1.75860 1.76021 1.76144 1.76283 1.77360 1.77433 1.77644 1.78066 1.78458 1.79160 1.79873 1.80466 1.80936 1.80961 1.81328 1.81363 1.81684 1.81891 1.82921 1.83099 1.83450 1.84533 1.85027 1.85311 1.86074 1.86281 1.87063 1.88852 1.89116 1.89371 1.90190 1.91234 1.91276 1.91833 1.93394 1.93422 1.93973 1.94689 1.95499 1.96155 1.96965 1.97102 1.97656 1.97741 1.97865 1.98508 1.98895 1.99661 1.99929 2.00546 2.00904 2.01422 2.01890 2.02446 2.02609 2.03547 2.04944 2.05201 2.05672 2.05802 2.06179 2.07600 2.08651 2.08963 2.09814 2.10676 2.11139 2.11974 2.12284 2.12767 2.13489 2.13747 2.14799 2.15053 2.16027 2.17078 2.17335 2.18797 2.19370 2.20490 2.20930 2.21537 2.22412 2.23259 2.25195 2.25449 2.26925 2.28100 2.28161 2.28997 2.29519 2.31433 2.32705 2.33270 2.33564 2.33817 2.33922 2.36340 2.38403 2.39133 2.39888 2.40014 2.40317 2.40394 2.40492 2.41396 2.42349 2.42640 2.43918 2.44077 2.45817 2.47206 2.47387 2.47697 2.48701 2.49246 2.49527 2.49763 2.50393 2.53999 2.54339 2.55045 2.58715 2.59530 2.59756 2.60015 2.60234 2.62386 2.62886 2.63462 2.63745 2.64431 2.64729 2.65655 2.66549 2.67103 2.67380 2.68387 2.69721 2.70255 2.70917 2.71536 2.71759 2.72275 2.72614 2.72719 2.73452 2.73958 2.74249 2.75219 2.75263 2.75660 2.75748 2.76888 2.77011 2.77497 2.77994 2.78202 2.79899 2.81087 2.82432 2.82733 2.83330 2.84637 2.85146 2.85156 2.86287 2.86858 2.87170 2.87770 2.88114 2.88707 2.89916 2.90733 2.90816 2.91935 2.92091 2.92617 2.93685 2.94030 2.94350 2.95583 2.96104 2.96142 2.97416 2.97725 2.97805 2.98552 2.99161 2.99867 2.99960 3.00095 3.01304 3.01318 3.02218 3.02452 3.04605 3.06504 3.07545 3.09446 3.09716 3.10854 3.12034 3.13427 3.13885 3.14258 3.14564 3.15248 3.15790 3.18201 3.20588 3.21144 3.22006 3.22233 3.23365 3.25946 3.31025 3.31165 3.31429 3.32903 3.33923 3.34807 3.36726 3.38080 3.38483 3.39903 3.42449 3.59737 3.60347 3.61517 3.62282 3.66271 3.67385 3.67452 3.68199 3.68202 3.68807 3.68881 4.83906 4.83930 4.84278 4.84433 4.84624 4.84826 4.84931 4.85572 4.85587 4.85771 4.86054 4.86570 4.93544 4.94119 4.94128 4.94603 4.96153 4.97290 4.98218 4.99179 5.01658 45.59200</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-7.0290 -0.1940 -5.8994</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.1787</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-192.4240 -265.8248 -278.8892</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6968 -1.1076 -0.6990</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">53.2887 -20.1121 -33.1765 -0.6968 -1.1076 -0.6990</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">103.4244 5.8138 22.3235 103.8685 0.5612 -30.4814 -39.9289 0.1964 33.0161 -5.1937</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9504.0718 -6518.5566 -5779.9049 11.8371 88.8304 7.1856 57.4245 -92.0067 -21.3556 -2928.3767 -3003.4429 -1767.6304 -7.2217 -97.9861 16.0938</array>
                  </list>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-6276.83462874246</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-6276.83462874</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7586</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.188031357179e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.415192997685e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.203316640827e+04</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= 20132659200 LenX= 20131124292 LenY= 20130376932</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7586</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="70">Ru Co Co Co C H C H C H C H C H C H C H C H C H C H C H C H C H C H C H C C H H H C C H H H C C H H H C C H H H N N N O O O O O O O O O O O O O</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="70">99 59 59 59 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">-0.00000 0.01787 0.01771 0.00004 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00013 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00013 0.00000 0.00002 0.00000 0.00011 -0.00001 -0.00008 0.00000 0.00011 -0.00001 0.00001 0.00000 -0.00178 0.00202 -0.00009 -0.00003 0.00011 0.00008 0.00003 -0.00000 -0.00000 0.00000 0.00008 0.00003 -0.00000 -0.00000 0.00000 -0.00180 0.00202 -0.00009 0.00011 -0.00003 0.00112 0.00112 -0.00012 -0.00001 0.00017 0.00307 0.00304 -0.00016 0.01445 0.00111 -0.00044 0.00111 -0.00044 0.01452 0.10721 -0.00015</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">0.00046 18.90243 18.73906 0.04038 0.00012 0.00848 0.03019 0.03407 0.00487 -0.00115 -0.00962 -0.00158 -0.14225 0.01948 0.00252 0.00878 0.03312 0.03362 0.00401 -0.00092 -0.01035 -0.00184 -0.14281 0.01911 0.02113 0.01822 0.12275 -0.04380 -0.09410 0.00743 0.12227 -0.04424 0.01191 0.01904 -2.00555 2.26881 -0.39451 -0.11822 0.50740 0.08547 0.03059 -0.01606 -0.01524 0.01641 0.08507 0.02864 -0.01508 -0.01602 0.01695 -2.02022 2.27382 -0.39539 0.51336 -0.11810 0.36221 0.36171 -0.03869 0.00529 -0.10105 -1.85897 -1.84110 0.09515 -8.76030 -0.67283 0.26605 -0.67242 0.26843 -8.80160 -64.99003 0.09394</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">0.00016 6.74486 6.68656 0.01441 0.00004 0.00303 0.01077 0.01216 0.00174 -0.00041 -0.00343 -0.00056 -0.05076 0.00695 0.00090 0.00313 0.01182 0.01200 0.00143 -0.00033 -0.00369 -0.00066 -0.05096 0.00682 0.00754 0.00650 0.04380 -0.01563 -0.03358 0.00265 0.04363 -0.01578 0.00425 0.00680 -0.71563 0.80957 -0.14077 -0.04218 0.18105 0.03050 0.01092 -0.00573 -0.00544 0.00585 0.03035 0.01022 -0.00538 -0.00572 0.00605 -0.72087 0.81136 -0.14109 0.18318 -0.04214 0.12924 0.12907 -0.01380 0.00189 -0.03606 -0.66333 -0.65695 0.03395 -3.12589 -0.24008 0.09493 -0.23994 0.09578 -3.14063 -23.19006 0.03352</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">0.00015 6.30517 6.25068 0.01347 0.00004 0.00283 0.01007 0.01136 0.00162 -0.00038 -0.00321 -0.00053 -0.04745 0.00650 0.00084 0.00293 0.01105 0.01121 0.00134 -0.00031 -0.00345 -0.00061 -0.04763 0.00637 0.00705 0.00608 0.04095 -0.01461 -0.03139 0.00248 0.04078 -0.01476 0.00397 0.00635 -0.66898 0.75679 -0.13159 -0.03943 0.16925 0.02851 0.01020 -0.00536 -0.00508 0.00547 0.02838 0.00955 -0.00503 -0.00534 0.00565 -0.67387 0.75846 -0.13189 0.17124 -0.03939 0.12082 0.12065 -0.01290 0.00177 -0.03371 -0.62008 -0.61413 0.03174 -2.92212 -0.22443 0.08874 -0.22430 0.08954 -2.93590 -21.67834 0.03133</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="70">0.101169 -0.022542 -0.020157 0.006897 0.001558 0.002515 0.000809 0.000711 0.000475 0.000321 0.000298 0.000158 0.000384 -0.000046 0.001578 0.002513 0.000818 0.000715 0.000484 0.000326 0.000306 0.000164 0.000403 -0.000032 0.000645 -0.000296 0.000752 0.000728 0.001276 0.000964 0.000719 0.000692 0.000602 -0.000352 -0.001872 -0.001449 -0.001090 -0.000687 -0.000126 -0.001067 -0.000540 -0.000491 -0.000382 -0.000403 -0.001060 -0.000540 -0.000377 -0.000495 -0.000405 -0.001595 -0.001372 -0.001065 -0.000077 -0.000637 0.002130 0.002149 -0.000116 -0.059382 -0.006732 0.077677 0.076515 -0.004341 -0.039550 -0.001377 -0.000967 -0.001404 -0.000936 -0.039773 -0.765944 -0.004152</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="70">0.120041 -0.005549 -0.008001 0.009899 -0.000885 -0.000992 -0.000377 -0.000319 -0.000326 -0.000198 -0.000321 -0.000243 -0.000597 -0.000605 -0.000856 -0.000990 -0.000366 -0.000319 -0.000317 -0.000191 -0.000298 -0.000228 -0.000553 -0.000548 -0.001519 -0.000848 -0.001380 -0.000500 -0.000859 -0.000625 -0.001259 -0.000387 -0.001266 -0.000435 0.004859 0.002970 0.002310 0.000922 0.001033 -0.000490 -0.000123 0.000065 -0.000044 -0.000210 -0.000223 0.000020 0.000054 0.000208 -0.000120 0.004149 0.002473 0.002105 0.000889 0.000565 -0.001442 -0.001347 -0.002800 0.122507 0.011253 -0.028735 -0.032626 -0.000658 0.022732 0.000332 -0.000845 0.000829 -0.000807 0.010869 1.446433 -0.000748</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="70">-0.221210 0.028091 0.028158 -0.016796 -0.000673 -0.001523 -0.000432 -0.000392 -0.000149 -0.000123 0.000023 0.000086 0.000213 0.000651 -0.000722 -0.001523 -0.000452 -0.000396 -0.000168 -0.000134 -0.000008 0.000064 0.000150 0.000579 0.000874 0.001144 0.000628 -0.000228 -0.000417 -0.000339 0.000540 -0.000306 0.000665 0.000787 -0.002988 -0.001521 -0.001220 -0.000235 -0.000907 0.001556 0.000662 0.000426 0.000426 0.000614 0.001283 0.000520 0.000323 0.000286 0.000525 -0.002554 -0.001102 -0.001040 -0.000812 0.000071 -0.000688 -0.000802 0.002916 -0.063126 -0.004521 -0.048942 -0.043889 0.004999 0.016819 0.001045 0.001812 0.000575 0.001742 0.028904 -0.680489 0.004900</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="70">0.005977 -0.054062 0.055497 -0.000602 -0.000904 -0.001535 -0.000434 -0.000324 -0.000247 -0.000152 -0.000206 -0.000135 -0.000395 -0.000297 0.000930 0.001510 0.000449 0.000321 0.000267 0.000164 0.000238 0.000160 0.000465 0.000371 0.000851 0.001315 0.000604 0.000751 -0.000073 -0.000045 -0.000785 -0.000848 -0.001110 -0.001484 -0.007524 -0.002206 -0.000699 -0.001446 -0.001329 -0.000117 0.000016 0.000084 -0.000102 0.000022 0.000138 -0.000006 0.000123 -0.000076 -0.000023 0.007640 0.002200 0.000744 0.001328 0.001387 -0.000932 0.001058 -0.000187 0.000115 0.000744 0.022074 -0.023197 -0.005217 -0.002172 0.000493 -0.000646 -0.000430 0.000662 0.002847 0.023613 0.005261</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="70">0.111109 0.018705 0.013739 -0.010915 0.000713 0.000405 0.000399 0.000157 0.000404 0.000255 0.000555 0.000409 0.001009 0.001005 0.000631 0.000267 0.000363 0.000129 0.000384 0.000243 0.000540 0.000401 0.000983 0.000995 -0.002555 -0.002099 -0.001660 -0.000951 -0.001171 -0.000671 -0.001587 -0.000868 -0.002434 -0.001916 0.000187 -0.000823 -0.000113 -0.000877 -0.000174 0.000075 -0.000001 -0.000088 0.000159 -0.000048 0.000093 0.000016 0.000160 -0.000064 -0.000039 -0.000533 -0.001066 -0.000197 -0.000303 -0.001037 0.001912 0.001834 -0.003557 -0.040895 0.010864 0.001275 0.002900 -0.000103 -0.002586 -0.000035 0.000298 0.000072 0.000238 -0.003990 -0.000566 -0.000543</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="70">-0.017126 0.001801 0.001217 -0.001151 -0.000304 -0.000141 -0.000126 -0.000044 -0.000116 -0.000069 -0.000172 -0.000125 -0.000350 -0.000416 0.000299 0.000087 0.000114 0.000036 0.000123 0.000070 0.000188 0.000143 0.000399 0.000497 -0.001053 -0.001905 -0.000408 -0.000439 0.000033 0.000019 0.000602 0.000470 0.001289 0.002067 0.002096 0.002170 0.000856 0.001657 0.000449 -0.001415 -0.000753 -0.000741 -0.000567 -0.000449 0.001574 0.000810 0.000595 0.000763 0.000519 -0.002757 -0.002520 -0.001156 -0.000609 -0.001716 -0.000627 0.000656 0.000293 -0.008332 -0.000877 0.025277 -0.026810 -0.000277 0.065288 -0.002659 -0.000239 0.002682 0.000463 -0.065171 -0.100925 0.000798</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">-0.2969 0.0481 0.9537 -0.0253 0.998 -0.0582 0.9546 0.0414 0.2951</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2567 0.1209 0.1358</vector3>
                     <vector3 dictRef="g:coupling.mhz">6.289 -2.962 -3.327</vector3>
                     <vector3 dictRef="g:coupling.g">2.244 -1.057 -1.187</vector3>
                     <vector3 dictRef="g:coupling.ten">2.098 -0.988 -1.11</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Ru</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">99</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7605 0.6307 -0.1547 -0.2406 0.495 0.8349 0.6031 -0.5977 0.5282</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0712 0.0238 0.0474</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.989 3.001 5.987</vector3>
                     <vector3 dictRef="g:coupling.g">-3.207 1.071 2.136</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.998 1.001 1.997</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</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">0.7469 -0.6581 -0.0956 -0.2564 -0.4177 0.8717 0.6135 0.6265 0.4807</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0708 0.0235 0.0473</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.942 2.972 5.97</vector3>
                     <vector3 dictRef="g:coupling.g">-3.191 1.06 2.13</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.983 0.991 1.992</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</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">0.3636 0.0416 0.9306 0.0921 0.9925 -0.0803 0.927 -0.1149 -0.357</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0211 0.0099 0.0112</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.666 1.255 1.411</vector3>
                     <vector3 dictRef="g:coupling.g">-0.951 0.448 0.504</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.889 0.419 0.471</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</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">0.2593 0.9455 0.1971 -0.3165 -0.1097 0.9422 0.9125 -0.3067 0.2708</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.16 -0.118 0.278</vector3>
                     <vector3 dictRef="g:coupling.g">-0.057 -0.042 0.099</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.054 -0.039 0.093</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3321 0.7263 -0.6018 0.1441 0.5915 0.7933 0.9322 -0.3502 0.0917</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0016 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.841 -0.83 1.671</vector3>
                     <vector3 dictRef="g:coupling.g">-0.3 -0.296 0.596</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.281 -0.277 0.557</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2962 -0.0492 0.9539 0.2716 0.9531 0.1335 0.9157 -0.2986 0.2689</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.074 -0.07 0.143</vector3>
                     <vector3 dictRef="g:coupling.g">-0.026 -0.025 0.051</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.023 0.048</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">-0.2479 -0.4447 0.8607 0.1776 0.8525 0.4916 0.9524 -0.2747 0.1324</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.221 -0.22 0.441</vector3>
                     <vector3 dictRef="g:coupling.g">-0.079 -0.079 0.157</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.074 -0.073 0.147</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2579 0.9656 0.0337 -0.42 0.0806 0.904 0.8701 -0.2472 0.4263</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.053 -0.047 0.1</vector3>
                     <vector3 dictRef="g:coupling.g">-0.019 -0.017 0.036</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.018 -0.016 0.033</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">-0.4637 -0.3287 0.8228 0.0646 0.9136 0.4014 0.8836 -0.2392 0.4024</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.128 -0.128 0.255</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.046 0.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.043 0.085</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">-0.5435 0.2658 0.7962 0.3456 0.9353 -0.0763 0.7649 -0.2337 0.6002</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.055 -0.051 0.107</vector3>
                     <vector3 dictRef="g:coupling.g">-0.02 -0.018 0.038</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.019 -0.017 0.036</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">-0.6304 0.1926 0.752 0.2918 0.9565 -3.0E-4 0.7193 -0.2192 0.6592</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.155 -0.152 0.306</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.054 0.109</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.051 0.102</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">0.4329 0.8917 -0.1319 -0.5505 0.3774 0.7447 0.7138 -0.2498 0.6543</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.099 -0.095 0.194</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.034 0.069</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.032 0.065</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8176 0.022 -0.5754 0.1189 0.9713 0.2062 0.5634 -0.237 0.7915</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.406 -0.389 0.795</vector3>
                     <vector3 dictRef="g:coupling.g">-0.145 -0.139 0.284</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.135 -0.13 0.265</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">-0.257 0.9338 -0.2489 -0.3045 0.1662 0.9379 0.9172 0.3168 0.2417</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.16 -0.117 0.277</vector3>
                     <vector3 dictRef="g:coupling.g">-0.057 -0.042 0.099</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.039 0.092</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">-0.3249 0.7819 0.5321 0.1374 -0.5176 0.8445 0.9357 0.3475 0.0607</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.832 -0.818 1.65</vector3>
                     <vector3 dictRef="g:coupling.g">-0.297 -0.292 0.589</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.277 -0.273 0.55</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2928 0.1254 0.9479 -0.2616 0.943 -0.2056 0.9197 0.3082 0.2433</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.074 -0.069 0.143</vector3>
                     <vector3 dictRef="g:coupling.g">-0.026 -0.025 0.051</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.023 0.048</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">-0.2542 0.5803 0.7737 -0.1476 0.7674 -0.624 0.9558 0.2728 0.1094</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.22 -0.219 0.438</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.078 0.156</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.073 0.146</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2444 0.9637 -0.1078 -0.4189 -0.0047 0.908 0.8745 0.2671 0.4049</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.053 -0.046 0.1</vector3>
                     <vector3 dictRef="g:coupling.g">-0.019 -0.017 0.036</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.018 -0.015 0.033</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">-0.4585 0.5756 0.6771 0.0458 0.7762 -0.6288 0.8875 0.2573 0.3822</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.128 -0.127 0.255</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.045 0.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.042 0.085</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">-0.5447 -0.1988 0.8147 -0.3329 0.9429 0.0075 0.7697 0.2671 0.5798</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.056 -0.051 0.107</vector3>
                     <vector3 dictRef="g:coupling.g">-0.02 -0.018 0.038</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.019 -0.017 0.036</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">-0.6345 -0.1154 0.7642 -0.2712 0.9592 -0.0803 0.7238 0.2582 0.6399</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.155 -0.152 0.307</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.054 0.11</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.051 0.102</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">-0.3745 0.9272 -0.0025 -0.5857 -0.2345 0.7759 0.7188 0.2921 0.6308</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.1 -0.096 0.195</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.034 0.07</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.032 0.065</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8158 -0.0815 -0.5726 -0.1032 0.9536 -0.2827 0.5691 0.2897 0.7695</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.409 -0.392 0.802</vector3>
                     <vector3 dictRef="g:coupling.g">-0.146 -0.14 0.286</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.136 -0.131 0.267</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">0.2849 0.7847 0.5505 0.6903 -0.5665 0.4501 -0.6651 -0.2518 0.7031</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0017 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.262 -0.231 0.492</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.082 0.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.077 0.164</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">-0.1296 0.8843 0.4485 0.8457 -0.1376 0.5156 -0.5177 -0.4461 0.7301</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0018 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.071 -0.955 2.026</vector3>
                     <vector3 dictRef="g:coupling.g">-0.382 -0.341 0.723</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.357 -0.319 0.676</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2747 0.9611 -0.0294 0.6456 0.2071 0.7351 0.7126 0.1829 -0.6773</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -9.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.207 -0.127 0.333</vector3>
                     <vector3 dictRef="g:coupling.g">-0.074 -0.045 0.119</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.069 -0.042 0.111</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">-0.5017 0.849 -0.1659 0.3493 0.3743 0.859 0.7914 0.373 -0.4843</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.458 -0.43 0.888</vector3>
                     <vector3 dictRef="g:coupling.g">-0.163 -0.154 0.317</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.153 -0.144 0.296</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4555 0.0272 0.8898 0.0137 0.9992 -0.0375 0.8901 -0.0293 -0.4548</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.136 -0.116 0.252</vector3>
                     <vector3 dictRef="g:coupling.g">-0.049 -0.041 0.09</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.039 0.084</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0093 0.9989 -0.0449 0.39 0.0377 0.92 0.9208 -0.0261 -0.3893</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.334 -0.332 0.666</vector3>
                     <vector3 dictRef="g:coupling.g">-0.119 -0.119 0.238</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.111 -0.111 0.222</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2976 0.9535 -0.0489 0.6405 -0.1614 0.7508 0.7079 -0.2547 -0.6587</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -9.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.206 -0.127 0.332</vector3>
                     <vector3 dictRef="g:coupling.g">-0.073 -0.045 0.119</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.069 -0.042 0.111</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">0.5199 0.8488 0.0959 0.3406 -0.3089 0.888 0.7834 -0.429 -0.4497</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.455 -0.428 0.883</vector3>
                     <vector3 dictRef="g:coupling.g">-0.162 -0.153 0.315</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.152 -0.143 0.295</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2658 0.7418 -0.6158 0.7035 0.586 0.4022 -0.6592 0.3263 0.6775</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0017 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.26 -0.23 0.49</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.082 0.175</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.077 0.164</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1501 0.8395 -0.5222 0.8483 0.1618 0.5041 -0.5077 0.5187 0.6879</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0018 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.06 -0.946 2.006</vector3>
                     <vector3 dictRef="g:coupling.g">-0.378 -0.338 0.716</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.353 -0.316 0.669</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7818 0.5426 -0.3072 0.3268 0.063 0.943 -0.5311 0.8376 0.128</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0028 0.01</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.962 -0.373 1.335</vector3>
                     <vector3 dictRef="g:coupling.g">-0.343 -0.133 0.476</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.321 -0.125 0.445</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">-0.5046 -0.4909 0.7102 0.7868 0.0771 0.6123 -0.3554 0.8678 0.3474</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0023 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.327 -0.309 0.636</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.11 0.227</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.103 0.212</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">-0.2133 -0.2559 0.9429 0.9591 0.1289 0.252 -0.186 0.9581 0.218</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.761 -0.648 1.409</vector3>
                     <vector3 dictRef="g:coupling.g">-0.272 -0.231 0.503</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.254 -0.216 0.47</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7331 0.6172 -0.2858 0.5298 -0.2547 0.809 -0.4265 0.7444 0.5137</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0013 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.834 -0.71 1.544</vector3>
                     <vector3 dictRef="g:coupling.g">-0.298 -0.253 0.551</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.278 -0.237 0.515</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5509 -0.4882 0.6769 0.6395 0.2742 0.7182 -0.5362 0.8285 0.1612</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.581 -0.475 1.057</vector3>
                     <vector3 dictRef="g:coupling.g">-0.207 -0.17 0.377</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.194 -0.159 0.352</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">0.3803 0.8294 0.4092 0.9242 -0.3237 -0.2029 0.0358 -0.4553 0.8896</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.167 -0.14 0.306</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.05 0.109</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.056 -0.047 0.102</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">-0.2941 0.8181 0.4942 0.9558 0.2488 0.1569 -0.0054 -0.5185 0.8551</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.078 -0.072 0.15</vector3>
                     <vector3 dictRef="g:coupling.g">-0.028 -0.026 0.054</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.026 -0.024 0.05</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4407 0.7269 0.5267 0.8941 0.3033 0.3296 -0.0799 -0.6161 0.7836</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.279 -0.264 0.543</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.094 0.194</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.093 -0.088 0.181</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">-0.2703 0.7768 0.5687 0.9505 0.3094 0.0292 0.1533 -0.5485 0.822</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.226 -0.219 0.445</vector3>
                     <vector3 dictRef="g:coupling.g">-0.081 -0.078 0.159</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 -0.073 0.148</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">-0.4402 0.8293 0.3442 0.8968 0.3877 0.213 -0.0432 -0.4025 0.9144</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.218 -0.216 0.434</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.077 0.155</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.072 0.145</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3587 0.7979 -0.4844 0.9324 0.2809 -0.2276 0.0456 0.5333 0.8447</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.166 -0.14 0.306</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.05 0.109</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.056 -0.047 0.102</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">0.3097 0.7641 -0.5659 0.9508 -0.2525 0.1795 0.0057 0.5937 0.8047</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.078 -0.072 0.15</vector3>
                     <vector3 dictRef="g:coupling.g">-0.028 -0.026 0.053</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.026 -0.024 0.05</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">0.2885 0.7171 -0.6345 0.9432 -0.3269 0.0595 0.1648 0.6156 0.7706</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.225 -0.219 0.444</vector3>
                     <vector3 dictRef="g:coupling.g">-0.08 -0.078 0.158</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 -0.073 0.148</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4563 0.6649 -0.5914 0.8875 -0.2915 0.357 -0.065 0.6878 0.723</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.279 -0.264 0.543</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.094 0.194</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.093 -0.088 0.181</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4044 0.8066 -0.4312 0.9138 -0.3373 0.2261 -0.0369 0.4855 0.8735</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.218 -0.216 0.435</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.077 0.155</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.072 0.145</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">0.771 -0.5823 -0.2579 0.3274 0.015 0.9448 0.5463 0.8128 -0.2022</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0028 0.01</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.964 -0.373 1.338</vector3>
                     <vector3 dictRef="g:coupling.g">-0.344 -0.133 0.477</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.322 -0.125 0.446</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">-0.4943 0.5616 0.6636 0.7863 -0.0367 0.6167 0.3707 0.8266 -0.4234</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0023 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.328 -0.31 0.638</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.111 0.227</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.103 0.213</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2072 0.3434 0.9161 0.957 -0.1231 0.2626 0.203 0.9311 -0.3031</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.762 -0.648 1.41</vector3>
                     <vector3 dictRef="g:coupling.g">-0.272 -0.231 0.503</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.254 -0.216 0.47</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">-0.5412 0.5569 0.63 0.6351 -0.2203 0.7403 0.5511 0.8008 -0.2345</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.582 -0.475 1.057</vector3>
                     <vector3 dictRef="g:coupling.g">-0.208 -0.17 0.377</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.194 -0.159 0.353</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">0.7215 -0.6537 -0.2283 0.5351 0.317 0.7831 0.4395 0.6871 -0.5785</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0013 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.835 -0.711 1.546</vector3>
                     <vector3 dictRef="g:coupling.g">-0.298 -0.254 0.552</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.279 -0.237 0.516</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1392 0.7462 0.651 0.4794 0.626 -0.6151 0.8665 -0.2265 0.4448</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0015 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.07 -0.059 0.129</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 -0.021 0.046</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.02 0.043</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">-0.1546 -0.6741 0.7223 -0.4698 0.6933 0.5465 0.8691 0.2548 0.4239</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0015 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.07 -0.06 0.129</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 -0.021 0.046</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.02 0.043</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</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">0.0101 0.9989 -0.0449 0.8346 0.0163 0.5507 -0.5508 0.043 0.8335</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0025 0.0053</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.109 -0.095 0.204</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.034 0.073</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.036 -0.032 0.068</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</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">0.6891 0.0265 0.7241 0.7245 -0.0407 -0.688 0.0112 0.9988 -0.0472</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1023 -0.0206 0.1229</vector3>
                     <vector3 dictRef="g:coupling.mhz">7.406 1.487 -8.893</vector3>
                     <vector3 dictRef="g:coupling.g">2.643 0.531 -3.173</vector3>
                     <vector3 dictRef="g:coupling.ten">2.47 0.496 -2.966</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7412 -0.0409 -0.67 0.6711 0.0252 0.7409 0.0134 0.9988 -0.0461</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0166 0.0053 0.0113</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.201 -0.383 -0.818</vector3>
                     <vector3 dictRef="g:coupling.g">0.428 -0.137 -0.292</vector3>
                     <vector3 dictRef="g:coupling.ten">0.401 -0.128 -0.273</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0817 -0.5818 0.8092 -0.1947 0.787 0.5855 0.9775 0.2053 0.049</matrix>
                     <vector3 dictRef="g:coupling.au">-0.067 -0.0154 0.0824</vector3>
                     <vector3 dictRef="g:coupling.mhz">4.847 1.114 -5.961</vector3>
                     <vector3 dictRef="g:coupling.g">1.73 0.397 -2.127</vector3>
                     <vector3 dictRef="g:coupling.ten">1.617 0.371 -1.988</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0904 0.6522 0.7526 0.2051 0.7273 -0.6549 0.9746 -0.2135 0.068</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0668 -0.015 0.0818</vector3>
                     <vector3 dictRef="g:coupling.mhz">4.832 1.087 -5.919</vector3>
                     <vector3 dictRef="g:coupling.g">1.724 0.388 -2.112</vector3>
                     <vector3 dictRef="g:coupling.ten">1.612 0.363 -1.974</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.816 0.5777 0.0187 -0.5771 0.8124 0.0836 0.0331 -0.0791 0.9963</matrix>
                     <vector3 dictRef="g:coupling.au">-0.008 0.003 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.582 -0.218 -0.363</vector3>
                     <vector3 dictRef="g:coupling.g">0.207 -0.078 -0.13</vector3>
                     <vector3 dictRef="g:coupling.ten">0.194 -0.073 -0.121</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0617 -0.6885 0.7226 0.9977 0.062 -0.0261 -0.0269 0.7226 0.6907</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0456 -0.0396 0.0852</vector3>
                     <vector3 dictRef="g:coupling.mhz">3.3 2.867 -6.167</vector3>
                     <vector3 dictRef="g:coupling.g">1.177 1.023 -2.2</vector3>
                     <vector3 dictRef="g:coupling.ten">1.101 0.956 -2.057</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4179 0.7009 0.578 0.9055 0.2697 0.3276 -0.0737 -0.6603 0.7474</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0012 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.156 0.09 -0.246</vector3>
                     <vector3 dictRef="g:coupling.g">0.056 0.032 -0.088</vector3>
                     <vector3 dictRef="g:coupling.ten">0.052 0.03 -0.082</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7433 0.6687 -0.0185 -0.6562 0.7343 0.1737 0.1297 -0.117 0.9846</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -3.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.113 0.023 -0.136</vector3>
                     <vector3 dictRef="g:coupling.g">0.04 0.008 -0.049</vector3>
                     <vector3 dictRef="g:coupling.ten">0.038 0.008 -0.045</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4299 -0.6377 0.6392 0.9012 -0.2602 0.3465 -0.0546 0.725 0.6866</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0013 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.155 0.091 -0.246</vector3>
                     <vector3 dictRef="g:coupling.g">0.055 0.032 -0.088</vector3>
                     <vector3 dictRef="g:coupling.ten">0.052 0.03 -0.082</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7288 -0.6834 0.0435 0.6723 0.7021 -0.2345 0.1297 0.2002 0.9711</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -3.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.112 0.024 -0.135</vector3>
                     <vector3 dictRef="g:coupling.g">0.04 0.008 -0.048</vector3>
                     <vector3 dictRef="g:coupling.ten">0.037 0.008 -0.045</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0789 0.7497 0.657 0.9961 -0.085 -0.0227 -0.0388 -0.6563 0.7535</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0459 -0.0399 0.0859</vector3>
                     <vector3 dictRef="g:coupling.mhz">3.324 2.889 -6.213</vector3>
                     <vector3 dictRef="g:coupling.g">1.186 1.031 -2.217</vector3>
                     <vector3 dictRef="g:coupling.ten">1.109 0.964 -2.073</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 cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9999 -0.011 -0.0063 0.0068 0.0472 0.9989 0.0106 0.9988 -0.0473</matrix>
                     <vector3 dictRef="g:coupling.au">-0.7662 -0.6853 1.4515</vector3>
                     <vector3 dictRef="g:coupling.mhz">55.442 49.585 -105.027</vector3>
                     <vector3 dictRef="g:coupling.g">19.783 17.693 -37.476</vector3>
                     <vector3 dictRef="g:coupling.ten">18.493 16.54 -35.033</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="70">Ru Co Co Co C H C H C H C H C H C H C H C H C H C H C H C H C H C H C H C C H H H C C H H H C C H H H C C H H H N N N O O O O O O O O O O O O O</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="70">99 59 59 59 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">-0.00000 0.01787 0.01771 0.00004 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00013 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00013 0.00000 0.00002 0.00000 0.00011 -0.00001 -0.00008 0.00000 0.00011 -0.00001 0.00001 0.00000 -0.00178 0.00202 -0.00009 -0.00003 0.00011 0.00008 0.00003 -0.00000 -0.00000 0.00000 0.00008 0.00003 -0.00000 -0.00000 0.00000 -0.00180 0.00202 -0.00009 0.00011 -0.00003 0.00112 0.00112 -0.00012 -0.00001 0.00017 0.00307 0.00304 -0.00016 0.01445 0.00111 -0.00044 0.00111 -0.00044 0.01452 0.10721 -0.00015</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">0.00046 18.90243 18.73906 0.04038 0.00012 0.00848 0.03019 0.03407 0.00487 -0.00115 -0.00962 -0.00158 -0.14225 0.01948 0.00252 0.00878 0.03312 0.03362 0.00401 -0.00092 -0.01035 -0.00184 -0.14281 0.01911 0.02113 0.01822 0.12275 -0.04380 -0.09410 0.00743 0.12227 -0.04424 0.01191 0.01904 -2.00555 2.26881 -0.39451 -0.11822 0.50740 0.08547 0.03059 -0.01606 -0.01524 0.01641 0.08507 0.02864 -0.01508 -0.01602 0.01695 -2.02022 2.27382 -0.39539 0.51336 -0.11810 0.36221 0.36171 -0.03869 0.00529 -0.10105 -1.85897 -1.84110 0.09515 -8.76030 -0.67283 0.26605 -0.67242 0.26843 -8.80160 -64.99003 0.09394</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">0.00016 6.74486 6.68656 0.01441 0.00004 0.00303 0.01077 0.01216 0.00174 -0.00041 -0.00343 -0.00056 -0.05076 0.00695 0.00090 0.00313 0.01182 0.01200 0.00143 -0.00033 -0.00369 -0.00066 -0.05096 0.00682 0.00754 0.00650 0.04380 -0.01563 -0.03358 0.00265 0.04363 -0.01578 0.00425 0.00680 -0.71563 0.80957 -0.14077 -0.04218 0.18105 0.03050 0.01092 -0.00573 -0.00544 0.00585 0.03035 0.01022 -0.00538 -0.00572 0.00605 -0.72087 0.81136 -0.14109 0.18318 -0.04214 0.12924 0.12907 -0.01380 0.00189 -0.03606 -0.66333 -0.65695 0.03395 -3.12589 -0.24008 0.09493 -0.23994 0.09578 -3.14063 -23.19006 0.03352</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">0.00015 6.30517 6.25068 0.01347 0.00004 0.00283 0.01007 0.01136 0.00162 -0.00038 -0.00321 -0.00053 -0.04745 0.00650 0.00084 0.00293 0.01105 0.01121 0.00134 -0.00031 -0.00345 -0.00061 -0.04763 0.00637 0.00705 0.00608 0.04095 -0.01461 -0.03139 0.00248 0.04078 -0.01476 0.00397 0.00635 -0.66898 0.75679 -0.13159 -0.03943 0.16925 0.02851 0.01020 -0.00536 -0.00508 0.00547 0.02838 0.00955 -0.00503 -0.00534 0.00565 -0.67387 0.75846 -0.13189 0.17124 -0.03939 0.12082 0.12065 -0.01290 0.00177 -0.03371 -0.62008 -0.61413 0.03174 -2.92212 -0.22443 0.08874 -0.22430 0.08954 -2.93590 -21.67834 0.03133</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="70">0.101169 -0.022542 -0.020157 0.006897 0.001558 0.002515 0.000809 0.000711 0.000475 0.000321 0.000298 0.000158 0.000384 -0.000046 0.001578 0.002513 0.000818 0.000715 0.000484 0.000326 0.000306 0.000164 0.000403 -0.000032 0.000645 -0.000296 0.000752 0.000728 0.001276 0.000964 0.000719 0.000692 0.000602 -0.000352 -0.001872 -0.001449 -0.001090 -0.000687 -0.000126 -0.001067 -0.000540 -0.000491 -0.000382 -0.000403 -0.001060 -0.000540 -0.000377 -0.000495 -0.000405 -0.001595 -0.001372 -0.001065 -0.000077 -0.000637 0.002130 0.002149 -0.000116 -0.059382 -0.006732 0.077677 0.076515 -0.004341 -0.039550 -0.001377 -0.000967 -0.001404 -0.000936 -0.039773 -0.765944 -0.004152</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="70">0.120041 -0.005549 -0.008001 0.009899 -0.000885 -0.000992 -0.000377 -0.000319 -0.000326 -0.000198 -0.000321 -0.000243 -0.000597 -0.000605 -0.000856 -0.000990 -0.000366 -0.000319 -0.000317 -0.000191 -0.000298 -0.000228 -0.000553 -0.000548 -0.001519 -0.000848 -0.001380 -0.000500 -0.000859 -0.000625 -0.001259 -0.000387 -0.001266 -0.000435 0.004859 0.002970 0.002310 0.000922 0.001033 -0.000490 -0.000123 0.000065 -0.000044 -0.000210 -0.000223 0.000020 0.000054 0.000208 -0.000120 0.004149 0.002473 0.002105 0.000889 0.000565 -0.001442 -0.001347 -0.002800 0.122507 0.011253 -0.028735 -0.032626 -0.000658 0.022732 0.000332 -0.000845 0.000829 -0.000807 0.010869 1.446433 -0.000748</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="70">-0.221210 0.028091 0.028158 -0.016796 -0.000673 -0.001523 -0.000432 -0.000392 -0.000149 -0.000123 0.000023 0.000086 0.000213 0.000651 -0.000722 -0.001523 -0.000452 -0.000396 -0.000168 -0.000134 -0.000008 0.000064 0.000150 0.000579 0.000874 0.001144 0.000628 -0.000228 -0.000417 -0.000339 0.000540 -0.000306 0.000665 0.000787 -0.002988 -0.001521 -0.001220 -0.000235 -0.000907 0.001556 0.000662 0.000426 0.000426 0.000614 0.001283 0.000520 0.000323 0.000286 0.000525 -0.002554 -0.001102 -0.001040 -0.000812 0.000071 -0.000688 -0.000802 0.002916 -0.063126 -0.004521 -0.048942 -0.043889 0.004999 0.016819 0.001045 0.001812 0.000575 0.001742 0.028904 -0.680489 0.004900</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="70">0.005977 -0.054062 0.055497 -0.000602 -0.000904 -0.001535 -0.000434 -0.000324 -0.000247 -0.000152 -0.000206 -0.000135 -0.000395 -0.000297 0.000930 0.001510 0.000449 0.000321 0.000267 0.000164 0.000238 0.000160 0.000465 0.000371 0.000851 0.001315 0.000604 0.000751 -0.000073 -0.000045 -0.000785 -0.000848 -0.001110 -0.001484 -0.007524 -0.002206 -0.000699 -0.001446 -0.001329 -0.000117 0.000016 0.000084 -0.000102 0.000022 0.000138 -0.000006 0.000123 -0.000076 -0.000023 0.007640 0.002200 0.000744 0.001328 0.001387 -0.000932 0.001058 -0.000187 0.000115 0.000744 0.022074 -0.023197 -0.005217 -0.002172 0.000493 -0.000646 -0.000430 0.000662 0.002847 0.023613 0.005261</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="70">0.111109 0.018705 0.013739 -0.010915 0.000713 0.000405 0.000399 0.000157 0.000404 0.000255 0.000555 0.000409 0.001009 0.001005 0.000631 0.000267 0.000363 0.000129 0.000384 0.000243 0.000540 0.000401 0.000983 0.000995 -0.002555 -0.002099 -0.001660 -0.000951 -0.001171 -0.000671 -0.001587 -0.000868 -0.002434 -0.001916 0.000187 -0.000823 -0.000113 -0.000877 -0.000174 0.000075 -0.000001 -0.000088 0.000159 -0.000048 0.000093 0.000016 0.000160 -0.000064 -0.000039 -0.000533 -0.001066 -0.000197 -0.000303 -0.001037 0.001912 0.001834 -0.003557 -0.040895 0.010864 0.001275 0.002900 -0.000103 -0.002586 -0.000035 0.000298 0.000072 0.000238 -0.003990 -0.000566 -0.000543</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="70">-0.017126 0.001801 0.001217 -0.001151 -0.000304 -0.000141 -0.000126 -0.000044 -0.000116 -0.000069 -0.000172 -0.000125 -0.000350 -0.000416 0.000299 0.000087 0.000114 0.000036 0.000123 0.000070 0.000188 0.000143 0.000399 0.000497 -0.001053 -0.001905 -0.000408 -0.000439 0.000033 0.000019 0.000602 0.000470 0.001289 0.002067 0.002096 0.002170 0.000856 0.001657 0.000449 -0.001415 -0.000753 -0.000741 -0.000567 -0.000449 0.001574 0.000810 0.000595 0.000763 0.000519 -0.002757 -0.002520 -0.001156 -0.000609 -0.001716 -0.000627 0.000656 0.000293 -0.008332 -0.000877 0.025277 -0.026810 -0.000277 0.065288 -0.002659 -0.000239 0.002682 0.000463 -0.065171 -0.100925 0.000798</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">-0.2969 0.0481 0.9537 -0.0253 0.998 -0.0582 0.9546 0.0414 0.2951</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2567 0.1209 0.1358</vector3>
                     <vector3 dictRef="g:coupling.mhz">6.289 -2.962 -3.327</vector3>
                     <vector3 dictRef="g:coupling.g">2.244 -1.057 -1.187</vector3>
                     <vector3 dictRef="g:coupling.ten">2.098 -0.988 -1.11</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Ru</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">99</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7605 0.6307 -0.1547 -0.2406 0.495 0.8349 0.6031 -0.5977 0.5282</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0712 0.0238 0.0474</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.989 3.001 5.987</vector3>
                     <vector3 dictRef="g:coupling.g">-3.207 1.071 2.136</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.998 1.001 1.997</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</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">0.7469 -0.6581 -0.0956 -0.2564 -0.4177 0.8717 0.6135 0.6265 0.4807</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0708 0.0235 0.0473</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.942 2.972 5.97</vector3>
                     <vector3 dictRef="g:coupling.g">-3.191 1.06 2.13</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.983 0.991 1.992</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</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">0.3636 0.0416 0.9306 0.0921 0.9925 -0.0803 0.927 -0.1149 -0.357</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0211 0.0099 0.0112</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.666 1.255 1.411</vector3>
                     <vector3 dictRef="g:coupling.g">-0.951 0.448 0.504</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.889 0.419 0.471</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</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">0.2593 0.9455 0.1971 -0.3165 -0.1097 0.9422 0.9125 -0.3067 0.2708</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.16 -0.118 0.278</vector3>
                     <vector3 dictRef="g:coupling.g">-0.057 -0.042 0.099</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.054 -0.039 0.093</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3321 0.7263 -0.6018 0.1441 0.5915 0.7933 0.9322 -0.3502 0.0917</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0016 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.841 -0.83 1.671</vector3>
                     <vector3 dictRef="g:coupling.g">-0.3 -0.296 0.596</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.281 -0.277 0.557</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2962 -0.0492 0.9539 0.2716 0.9531 0.1335 0.9157 -0.2986 0.2689</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.074 -0.07 0.143</vector3>
                     <vector3 dictRef="g:coupling.g">-0.026 -0.025 0.051</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.023 0.048</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">-0.2479 -0.4447 0.8607 0.1776 0.8525 0.4916 0.9524 -0.2747 0.1324</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.221 -0.22 0.441</vector3>
                     <vector3 dictRef="g:coupling.g">-0.079 -0.079 0.157</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.074 -0.073 0.147</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2579 0.9656 0.0337 -0.42 0.0806 0.904 0.8701 -0.2472 0.4263</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.053 -0.047 0.1</vector3>
                     <vector3 dictRef="g:coupling.g">-0.019 -0.017 0.036</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.018 -0.016 0.033</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">-0.4637 -0.3287 0.8228 0.0646 0.9136 0.4014 0.8836 -0.2392 0.4024</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.128 -0.128 0.255</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.046 0.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.043 0.085</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">-0.5435 0.2658 0.7962 0.3456 0.9353 -0.0763 0.7649 -0.2337 0.6002</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.055 -0.051 0.107</vector3>
                     <vector3 dictRef="g:coupling.g">-0.02 -0.018 0.038</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.019 -0.017 0.036</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">-0.6304 0.1926 0.752 0.2918 0.9565 -3.0E-4 0.7193 -0.2192 0.6592</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.155 -0.152 0.306</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.054 0.109</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.051 0.102</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">0.4329 0.8917 -0.1319 -0.5505 0.3774 0.7447 0.7138 -0.2498 0.6543</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.099 -0.095 0.194</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.034 0.069</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.032 0.065</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8176 0.022 -0.5754 0.1189 0.9713 0.2062 0.5634 -0.237 0.7915</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.406 -0.389 0.795</vector3>
                     <vector3 dictRef="g:coupling.g">-0.145 -0.139 0.284</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.135 -0.13 0.265</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">-0.257 0.9338 -0.2489 -0.3045 0.1662 0.9379 0.9172 0.3168 0.2417</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.16 -0.117 0.277</vector3>
                     <vector3 dictRef="g:coupling.g">-0.057 -0.042 0.099</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.039 0.092</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">-0.3249 0.7819 0.5321 0.1374 -0.5176 0.8445 0.9357 0.3475 0.0607</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.832 -0.818 1.65</vector3>
                     <vector3 dictRef="g:coupling.g">-0.297 -0.292 0.589</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.277 -0.273 0.55</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2928 0.1254 0.9479 -0.2616 0.943 -0.2056 0.9197 0.3082 0.2433</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.074 -0.069 0.143</vector3>
                     <vector3 dictRef="g:coupling.g">-0.026 -0.025 0.051</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.023 0.048</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">-0.2542 0.5803 0.7737 -0.1476 0.7674 -0.624 0.9558 0.2728 0.1094</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.22 -0.219 0.438</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.078 0.156</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.073 0.146</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2444 0.9637 -0.1078 -0.4189 -0.0047 0.908 0.8745 0.2671 0.4049</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.053 -0.046 0.1</vector3>
                     <vector3 dictRef="g:coupling.g">-0.019 -0.017 0.036</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.018 -0.015 0.033</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">-0.4585 0.5756 0.6771 0.0458 0.7762 -0.6288 0.8875 0.2573 0.3822</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.128 -0.127 0.255</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.045 0.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.042 0.085</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">-0.5447 -0.1988 0.8147 -0.3329 0.9429 0.0075 0.7697 0.2671 0.5798</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.056 -0.051 0.107</vector3>
                     <vector3 dictRef="g:coupling.g">-0.02 -0.018 0.038</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.019 -0.017 0.036</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">-0.6345 -0.1154 0.7642 -0.2712 0.9592 -0.0803 0.7238 0.2582 0.6399</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.155 -0.152 0.307</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.054 0.11</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.051 0.102</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">-0.3745 0.9272 -0.0025 -0.5857 -0.2345 0.7759 0.7188 0.2921 0.6308</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.1 -0.096 0.195</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.034 0.07</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.032 0.065</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8158 -0.0815 -0.5726 -0.1032 0.9536 -0.2827 0.5691 0.2897 0.7695</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.409 -0.392 0.802</vector3>
                     <vector3 dictRef="g:coupling.g">-0.146 -0.14 0.286</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.136 -0.131 0.267</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">0.2849 0.7847 0.5505 0.6903 -0.5665 0.4501 -0.6651 -0.2518 0.7031</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0017 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.262 -0.231 0.492</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.082 0.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.077 0.164</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">-0.1296 0.8843 0.4485 0.8457 -0.1376 0.5156 -0.5177 -0.4461 0.7301</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0018 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.071 -0.955 2.026</vector3>
                     <vector3 dictRef="g:coupling.g">-0.382 -0.341 0.723</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.357 -0.319 0.676</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2747 0.9611 -0.0294 0.6456 0.2071 0.7351 0.7126 0.1829 -0.6773</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -9.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.207 -0.127 0.333</vector3>
                     <vector3 dictRef="g:coupling.g">-0.074 -0.045 0.119</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.069 -0.042 0.111</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">-0.5017 0.849 -0.1659 0.3493 0.3743 0.859 0.7914 0.373 -0.4843</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.458 -0.43 0.888</vector3>
                     <vector3 dictRef="g:coupling.g">-0.163 -0.154 0.317</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.153 -0.144 0.296</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4555 0.0272 0.8898 0.0137 0.9992 -0.0375 0.8901 -0.0293 -0.4548</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.136 -0.116 0.252</vector3>
                     <vector3 dictRef="g:coupling.g">-0.049 -0.041 0.09</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.039 0.084</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0093 0.9989 -0.0449 0.39 0.0377 0.92 0.9208 -0.0261 -0.3893</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.334 -0.332 0.666</vector3>
                     <vector3 dictRef="g:coupling.g">-0.119 -0.119 0.238</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.111 -0.111 0.222</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2976 0.9535 -0.0489 0.6405 -0.1614 0.7508 0.7079 -0.2547 -0.6587</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -9.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.206 -0.127 0.332</vector3>
                     <vector3 dictRef="g:coupling.g">-0.073 -0.045 0.119</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.069 -0.042 0.111</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">0.5199 0.8488 0.0959 0.3406 -0.3089 0.888 0.7834 -0.429 -0.4497</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.455 -0.428 0.883</vector3>
                     <vector3 dictRef="g:coupling.g">-0.162 -0.153 0.315</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.152 -0.143 0.295</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2658 0.7418 -0.6158 0.7035 0.586 0.4022 -0.6592 0.3263 0.6775</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0017 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.26 -0.23 0.49</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.082 0.175</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.077 0.164</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1501 0.8395 -0.5222 0.8483 0.1618 0.5041 -0.5077 0.5187 0.6879</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0018 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.06 -0.946 2.006</vector3>
                     <vector3 dictRef="g:coupling.g">-0.378 -0.338 0.716</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.353 -0.316 0.669</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7818 0.5426 -0.3072 0.3268 0.063 0.943 -0.5311 0.8376 0.128</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0028 0.01</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.962 -0.373 1.335</vector3>
                     <vector3 dictRef="g:coupling.g">-0.343 -0.133 0.476</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.321 -0.125 0.445</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">-0.5046 -0.4909 0.7102 0.7868 0.0771 0.6123 -0.3554 0.8678 0.3474</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0023 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.327 -0.309 0.636</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.11 0.227</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.103 0.212</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">-0.2133 -0.2559 0.9429 0.9591 0.1289 0.252 -0.186 0.9581 0.218</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.761 -0.648 1.409</vector3>
                     <vector3 dictRef="g:coupling.g">-0.272 -0.231 0.503</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.254 -0.216 0.47</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7331 0.6172 -0.2858 0.5298 -0.2547 0.809 -0.4265 0.7444 0.5137</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0013 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.834 -0.71 1.544</vector3>
                     <vector3 dictRef="g:coupling.g">-0.298 -0.253 0.551</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.278 -0.237 0.515</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5509 -0.4882 0.6769 0.6395 0.2742 0.7182 -0.5362 0.8285 0.1612</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.581 -0.475 1.057</vector3>
                     <vector3 dictRef="g:coupling.g">-0.207 -0.17 0.377</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.194 -0.159 0.352</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">0.3803 0.8294 0.4092 0.9242 -0.3237 -0.2029 0.0358 -0.4553 0.8896</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.167 -0.14 0.306</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.05 0.109</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.056 -0.047 0.102</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">-0.2941 0.8181 0.4942 0.9558 0.2488 0.1569 -0.0054 -0.5185 0.8551</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.078 -0.072 0.15</vector3>
                     <vector3 dictRef="g:coupling.g">-0.028 -0.026 0.054</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.026 -0.024 0.05</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4407 0.7269 0.5267 0.8941 0.3033 0.3296 -0.0799 -0.6161 0.7836</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.279 -0.264 0.543</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.094 0.194</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.093 -0.088 0.181</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">-0.2703 0.7768 0.5687 0.9505 0.3094 0.0292 0.1533 -0.5485 0.822</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.226 -0.219 0.445</vector3>
                     <vector3 dictRef="g:coupling.g">-0.081 -0.078 0.159</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 -0.073 0.148</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">-0.4402 0.8293 0.3442 0.8968 0.3877 0.213 -0.0432 -0.4025 0.9144</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.218 -0.216 0.434</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.077 0.155</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.072 0.145</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3587 0.7979 -0.4844 0.9324 0.2809 -0.2276 0.0456 0.5333 0.8447</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.166 -0.14 0.306</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.05 0.109</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.056 -0.047 0.102</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">0.3097 0.7641 -0.5659 0.9508 -0.2525 0.1795 0.0057 0.5937 0.8047</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.078 -0.072 0.15</vector3>
                     <vector3 dictRef="g:coupling.g">-0.028 -0.026 0.053</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.026 -0.024 0.05</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">0.2885 0.7171 -0.6345 0.9432 -0.3269 0.0595 0.1648 0.6156 0.7706</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.225 -0.219 0.444</vector3>
                     <vector3 dictRef="g:coupling.g">-0.08 -0.078 0.158</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 -0.073 0.148</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4563 0.6649 -0.5914 0.8875 -0.2915 0.357 -0.065 0.6878 0.723</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.279 -0.264 0.543</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.094 0.194</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.093 -0.088 0.181</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4044 0.8066 -0.4312 0.9138 -0.3373 0.2261 -0.0369 0.4855 0.8735</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.218 -0.216 0.435</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.077 0.155</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.072 0.145</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">0.771 -0.5823 -0.2579 0.3274 0.015 0.9448 0.5463 0.8128 -0.2022</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0028 0.01</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.964 -0.373 1.338</vector3>
                     <vector3 dictRef="g:coupling.g">-0.344 -0.133 0.477</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.322 -0.125 0.446</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">-0.4943 0.5616 0.6636 0.7863 -0.0367 0.6167 0.3707 0.8266 -0.4234</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0023 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.328 -0.31 0.638</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.111 0.227</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.103 0.213</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2072 0.3434 0.9161 0.957 -0.1231 0.2626 0.203 0.9311 -0.3031</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.762 -0.648 1.41</vector3>
                     <vector3 dictRef="g:coupling.g">-0.272 -0.231 0.503</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.254 -0.216 0.47</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">-0.5412 0.5569 0.63 0.6351 -0.2203 0.7403 0.5511 0.8008 -0.2345</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.582 -0.475 1.057</vector3>
                     <vector3 dictRef="g:coupling.g">-0.208 -0.17 0.377</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.194 -0.159 0.353</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">0.7215 -0.6537 -0.2283 0.5351 0.317 0.7831 0.4395 0.6871 -0.5785</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0013 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.835 -0.711 1.546</vector3>
                     <vector3 dictRef="g:coupling.g">-0.298 -0.254 0.552</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.279 -0.237 0.516</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1392 0.7462 0.651 0.4794 0.626 -0.6151 0.8665 -0.2265 0.4448</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0015 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.07 -0.059 0.129</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 -0.021 0.046</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.02 0.043</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">-0.1546 -0.6741 0.7223 -0.4698 0.6933 0.5465 0.8691 0.2548 0.4239</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0015 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.07 -0.06 0.129</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 -0.021 0.046</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.02 0.043</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</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">0.0101 0.9989 -0.0449 0.8346 0.0163 0.5507 -0.5508 0.043 0.8335</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0025 0.0053</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.109 -0.095 0.204</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.034 0.073</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.036 -0.032 0.068</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</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">0.6891 0.0265 0.7241 0.7245 -0.0407 -0.688 0.0112 0.9988 -0.0472</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1023 -0.0206 0.1229</vector3>
                     <vector3 dictRef="g:coupling.mhz">7.406 1.487 -8.893</vector3>
                     <vector3 dictRef="g:coupling.g">2.643 0.531 -3.173</vector3>
                     <vector3 dictRef="g:coupling.ten">2.47 0.496 -2.966</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7412 -0.0409 -0.67 0.6711 0.0252 0.7409 0.0134 0.9988 -0.0461</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0166 0.0053 0.0113</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.201 -0.383 -0.818</vector3>
                     <vector3 dictRef="g:coupling.g">0.428 -0.137 -0.292</vector3>
                     <vector3 dictRef="g:coupling.ten">0.401 -0.128 -0.273</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0817 -0.5818 0.8092 -0.1947 0.787 0.5855 0.9775 0.2053 0.049</matrix>
                     <vector3 dictRef="g:coupling.au">-0.067 -0.0154 0.0824</vector3>
                     <vector3 dictRef="g:coupling.mhz">4.847 1.114 -5.961</vector3>
                     <vector3 dictRef="g:coupling.g">1.73 0.397 -2.127</vector3>
                     <vector3 dictRef="g:coupling.ten">1.617 0.371 -1.988</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0904 0.6522 0.7526 0.2051 0.7273 -0.6549 0.9746 -0.2135 0.068</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0668 -0.015 0.0818</vector3>
                     <vector3 dictRef="g:coupling.mhz">4.832 1.087 -5.919</vector3>
                     <vector3 dictRef="g:coupling.g">1.724 0.388 -2.112</vector3>
                     <vector3 dictRef="g:coupling.ten">1.612 0.363 -1.974</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.816 0.5777 0.0187 -0.5771 0.8124 0.0836 0.0331 -0.0791 0.9963</matrix>
                     <vector3 dictRef="g:coupling.au">-0.008 0.003 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.582 -0.218 -0.363</vector3>
                     <vector3 dictRef="g:coupling.g">0.207 -0.078 -0.13</vector3>
                     <vector3 dictRef="g:coupling.ten">0.194 -0.073 -0.121</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0617 -0.6885 0.7226 0.9977 0.062 -0.0261 -0.0269 0.7226 0.6907</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0456 -0.0396 0.0852</vector3>
                     <vector3 dictRef="g:coupling.mhz">3.3 2.867 -6.167</vector3>
                     <vector3 dictRef="g:coupling.g">1.177 1.023 -2.2</vector3>
                     <vector3 dictRef="g:coupling.ten">1.101 0.956 -2.057</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4179 0.7009 0.578 0.9055 0.2697 0.3276 -0.0737 -0.6603 0.7474</matrix>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7433 0.6687 -0.0185 -0.6562 0.7343 0.1737 0.1297 -0.117 0.9846</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -3.0E-4 0.0019</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4299 -0.6377 0.6392 0.9012 -0.2602 0.3465 -0.0546 0.725 0.6866</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7288 -0.6834 0.0435 0.6723 0.7021 -0.2345 0.1297 0.2002 0.9711</matrix>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0789 0.7497 0.657 0.9961 -0.085 -0.0227 -0.0388 -0.6563 0.7535</matrix>
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                     <vector3 dictRef="g:coupling.ten">1.109 0.964 -2.073</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9999 -0.011 -0.0063 0.0068 0.0472 0.9989 0.0106 0.9988 -0.0473</matrix>
                     <vector3 dictRef="g:coupling.au">-0.7662 -0.6853 1.4515</vector3>
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                     <vector3 dictRef="g:coupling.ten">18.493 16.54 -35.033</vector3>
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                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
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                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT82100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2019-10-15T18:13:34.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                        x3="1.41595"
                        y3="2.948099"
                        z3="-4.369834">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a45"
                        x3="0.64242"
                        y3="-2.572238"
                        z3="-2.207326">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a46"
                        x3="0.890851"
                        y3="-3.727614"
                        z3="-3.153661">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.050519"
                        y3="-4.24729"
                        z3="-3.375272">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="1.566608"
                        y3="-4.441758"
                        z3="-2.655575">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="1.372273"
                        y3="-3.374811"
                        z3="-4.074525">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a50"
                        x3="-0.482341"
                        y3="-2.497163"
                        z3="2.575967">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a51"
                        x3="-0.714641"
                        y3="-3.607514"
                        z3="3.578498">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="0.144457"
                        y3="-4.29624"
                        z3="3.533831">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.62333"
                        y3="-4.16894"
                        z3="3.325349">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.774181"
                        y3="-3.197229"
                        z3="4.594832">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a55"
                        x3="-2.592724"
                        y3="1.578637"
                        z3="-0.578068">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a56"
                        x3="-2.622567"
                        y3="-1.585177"
                        z3="-0.436361">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a57"
                        x3="3.259483"
                        y3="-0.074981"
                        z3="-0.851824">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a58"
                        x3="-1.051857"
                        y3="0.05572"
                        z3="1.137565">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a59"
                        x3="-0.518073"
                        y3="-0.05948"
                        z3="-1.291334">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a60"
                        x3="1.120716"
                        y3="1.230901"
                        z3="0.221265">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a61"
                        x3="1.097135"
                        y3="-1.239073"
                        z3="0.33346">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a62"
                        x3="-0.887233"
                        y3="2.810104"
                        z3="1.157644">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a63"
                        x3="0.191241"
                        y3="1.738163"
                        z3="2.851986">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a64"
                        x3="-0.244837"
                        y3="2.590641"
                        z3="-1.608615">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a65"
                        x3="1.444979"
                        y3="1.315468"
                        z3="-2.460657">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a66"
                        x3="-0.29714"
                        y3="-2.731538"
                        z3="-1.367654">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a67"
                        x3="1.416968"
                        y3="-1.572236"
                        z3="-2.329567">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a68"
                        x3="0.16188"
                        y3="-1.489571"
                        z3="2.998321">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a69"
                        x3="2.265456"
                        y3="0.098136"
                        z3="2.763514">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a70"
                        x3="-0.939001"
                        y3="-2.688931"
                        z3="1.40687">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a68" order="S"/>
                  <bond atomRefs2="a1 a63" order="S"/>
                  <bond atomRefs2="a1 a58" order="S"/>
                  <bond atomRefs2="a1 a60" order="S"/>
                  <bond atomRefs2="a1 a61" order="S"/>
                  <bond atomRefs2="a1 a69" order="S"/>
                  <bond atomRefs2="a2 a64" order="S"/>
                  <bond atomRefs2="a2 a62" order="S"/>
                  <bond atomRefs2="a2 a55" order="S"/>
                  <bond atomRefs2="a2 a60" order="S"/>
                  <bond atomRefs2="a2 a58" order="S"/>
                  <bond atomRefs2="a2 a59" order="S"/>
                  <bond atomRefs2="a3 a66" order="S"/>
                  <bond atomRefs2="a3 a70" order="S"/>
                  <bond atomRefs2="a3 a56" order="S"/>
                  <bond atomRefs2="a3 a61" order="S"/>
                  <bond atomRefs2="a3 a58" order="S"/>
                  <bond atomRefs2="a3 a59" order="S"/>
                  <bond atomRefs2="a4 a57" order="S"/>
                  <bond atomRefs2="a4 a67" order="S"/>
                  <bond atomRefs2="a4 a65" order="S"/>
                  <bond atomRefs2="a4 a61" order="S"/>
                  <bond atomRefs2="a4 a60" order="S"/>
                  <bond atomRefs2="a4 a59" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a55" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a56" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a62" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a67" order="S"/>
                  <bond atomRefs2="a45 a66" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a70" order="S"/>
                  <bond atomRefs2="a50 a68" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
               </bondArray>
               <formula concise="C23H27Co3N3O13Ru"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">804.1280000000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/3C5H5N.4C2H3O2.3Co.5O.Ru/c3*1-2-4-6-5-3-1;4*1-2(3)4;;;;;;;;;/h3*1-5H;4*1H3;;;;;;;;;/q3*-1;4*-2;3*+3;;;;;;+2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,11,5,13,55;19,17,21,15,23,56;29,27,31,25,33,57;36,35,62,63;41,40,64,65;46,45,66,67;51,50,68,70;2;3;4;58;59;60;61;69;1/E:3*(2,3)(4,5);4*(3,4);;;;;;;;;/CRV:3*1.3,2.3,3.3,4.3,5.3,6-1;4*2.3,3-1,4-1;;;;;;;;;/rA:70RuCoCoCoC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3HC3CHHHC3CHHHC3CHHHC3CHHHNNNO3O3O3O3OOOOOOOO1O/rB:;;;;s5;s5;s7;s7;s9;s9;s11;s11;s13;;s15;s15;s17;s17;s19;s19;s21;s21;s23;;s25;s25;s27;s27;s29;s29;s31;s31;s33;;s35;s36;s36;s36;;s40;s41;s41;s41;;s45;s46;s46;s46;;s50;s51;s51;s51;s2s5s13;s3s15s23;s4s25s33;s1s2s3;s2s3s4;s1s2s4;s1s3s4;s2s35;s1s35;s2s40;s4s40;s3s45;s4s45;s1s50;s1;s3s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=40</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">LindaWorkers=c1-37-ib</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=150GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=/cluster/home/bastiabs/rureact/cyc2/cru_oxo002.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p utpssh/def2tzvp symmetry=none scf=(maxcycle=128,xqc) scrf=(cpcm,sol</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=3,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=101,11=2,14=-4,25=1,30=1,70=2101,72=17,74=-35,116=2,124=31,175=1219000,176=1223000/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=128,8=3,13=1,38=6,53=17/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Molecule Name</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="70">102 59 59 59 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 1 12 12 1 1 1 12 12 1 1 1 12 12 1 1 1 12 12 1 1 1 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="70">101.9037000 58.9331978 58.9331978 58.9331978 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="70">0 7 7 7 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 1 0 0 1 1 1 0 0 1 1 1 0 0 1 1 1 0 0 1 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="70">221.7600000 25.3800000 25.3800000 25.3800000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /cluster/software/Gaussian/g16_B.01/l101.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2TZVP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">70</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">70</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">70</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX=  0.100000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.900000  0.900000  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=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.1022479509</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">C-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">CycloHexane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.016500</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.035188</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1001995 0.0689442 0.0670365</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 177906 NPrTT= 574111 LenC2= 140998 LenP2D= 294041.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 7 Len= 274</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 1546 RedAO= T EigKep= 1.68D-05 NBF= 1546</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1546 1.00D-06 EigRej= -1.00D+00 NBFU= 1546</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 44.</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= 1681 1669 1674 1677 1681 MxSgAt= 70 MxSgA2= 70.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-6278.60199344172</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6278.73377398855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131780546826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6279.65773170394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.923957715389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6279.65770822544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000023478498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6279.65976611922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002057893787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6279.66000581459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000239695364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6279.66009908756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093272967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6279.66020430860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105221043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6279.66020875096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004442361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6279.66021037306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001622098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6279.66021169270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001319646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6279.66021172150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6279.66021178395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6279.66021181006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6279.66021182243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6279.66021183067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6279.66021183255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6279.66021183351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6279.66021183433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6279.66021183485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6279.66021183497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6279.66021183517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6279.66021183540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6279.66021183556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6279.66021183565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-6279.66021183551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000142</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">-6279.66021184</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7589</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.202755515845e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.417326986726e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.203695655692e+04</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= 20132659200 LenX= 20126324956 LenY= 20123197364</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7589</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="70">Ru Co Co Co C H C H C H C H C H C H C H C H C H C H C H C H C H C H C H C C H H H C C H H H C C H H H C C H H H N N N O O O O O O O O O O O O O</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="70">99 59 59 59 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 13 13 1 1 1 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">0.00000 0.01793 0.01779 0.00036 -0.00000 0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00011 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00011 0.00000 0.00004 0.00001 0.00003 -0.00001 -0.00005 0.00000 0.00003 -0.00001 0.00003 0.00001 -0.00118 0.00153 -0.00010 -0.00003 0.00013 0.00006 0.00001 -0.00000 -0.00000 0.00000 0.00006 0.00001 -0.00000 -0.00000 0.00000 -0.00119 0.00154 -0.00010 0.00013 -0.00003 0.00099 0.00099 -0.00011 -0.00217 -0.00013 0.00110 0.00112 -0.00014 0.00825 0.00087 -0.00035 0.00087 -0.00035 0.00828 0.01007 -0.00013</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">-0.00023 18.96612 18.82215 0.37833 -0.00104 0.00267 0.02188 0.04242 0.00984 -0.00201 -0.01710 -0.00498 -0.11979 0.02175 0.00144 0.00320 0.02395 0.04197 0.00941 -0.00181 -0.01773 -0.00519 -0.11999 0.02147 0.04325 0.03072 0.03545 -0.03902 -0.05389 0.00499 0.03490 -0.03949 0.03573 0.03140 -1.32373 1.72232 -0.44297 -0.12241 0.58489 0.06255 0.01573 -0.01765 -0.01398 0.01979 0.06189 0.01426 -0.01380 -0.01770 0.02039 -1.33464 1.72619 -0.44400 0.59160 -0.12229 0.31959 0.31889 -0.03504 1.31587 0.07825 -0.66953 -0.67779 0.08330 -5.00360 -0.52674 0.21320 -0.52590 0.21517 -5.01838 -6.10668 0.08180</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">-0.00008 6.76758 6.71621 0.13500 -0.00037 0.00095 0.00781 0.01514 0.00351 -0.00072 -0.00610 -0.00178 -0.04275 0.00776 0.00051 0.00114 0.00855 0.01498 0.00336 -0.00065 -0.00633 -0.00185 -0.04281 0.00766 0.01543 0.01096 0.01265 -0.01392 -0.01923 0.00178 0.01245 -0.01409 0.01275 0.01121 -0.47234 0.61457 -0.15806 -0.04368 0.20870 0.02232 0.00561 -0.00630 -0.00499 0.00706 0.02208 0.00509 -0.00493 -0.00632 0.00728 -0.47623 0.61595 -0.15843 0.21110 -0.04363 0.11404 0.11379 -0.01250 0.46953 0.02792 -0.23891 -0.24185 0.02972 -1.78541 -0.18795 0.07608 -0.18765 0.07678 -1.79068 -2.17902 0.02919</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">-0.00008 6.32642 6.27839 0.12620 -0.00035 0.00089 0.00730 0.01415 0.00328 -0.00067 -0.00570 -0.00166 -0.03996 0.00726 0.00048 0.00107 0.00799 0.01400 0.00314 -0.00060 -0.00591 -0.00173 -0.04002 0.00716 0.01443 0.01025 0.01183 -0.01302 -0.01798 0.00167 0.01164 -0.01317 0.01192 0.01048 -0.44155 0.57451 -0.14776 -0.04083 0.19510 0.02087 0.00525 -0.00589 -0.00466 0.00660 0.02064 0.00476 -0.00460 -0.00590 0.00680 -0.44519 0.57579 -0.14810 0.19734 -0.04079 0.10660 0.10637 -0.01169 0.43893 0.02610 -0.22333 -0.22608 0.02779 -1.66902 -0.17570 0.07112 -0.17542 0.07177 -1.67395 -2.03697 0.02728</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="70">0.104347 -0.025176 -0.022497 0.006979 0.001563 0.002550 0.000817 0.000718 0.000483 0.000324 0.000295 0.000159 0.000389 -0.000049 0.001584 0.002548 0.000826 0.000722 0.000492 0.000329 0.000303 0.000165 0.000408 -0.000035 0.000699 -0.000252 0.000744 0.000733 0.001282 0.000961 0.000711 0.000698 0.000656 -0.000310 -0.001901 -0.001475 -0.001099 -0.000697 -0.000147 -0.001070 -0.000547 -0.000493 -0.000385 -0.000406 -0.001063 -0.000547 -0.000380 -0.000497 -0.000407 -0.001622 -0.001398 -0.001075 -0.000099 -0.000647 0.002312 0.002330 -0.000062 -0.066546 -0.007233 0.086969 0.085697 -0.004623 -0.042679 -0.001583 -0.000920 -0.001615 -0.000893 -0.042956 -0.804304 -0.004436</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="70">0.124035 -0.005485 -0.008161 0.011759 -0.000921 -0.001004 -0.000374 -0.000321 -0.000335 -0.000200 -0.000320 -0.000245 -0.000611 -0.000612 -0.000891 -0.001003 -0.000363 -0.000321 -0.000326 -0.000193 -0.000297 -0.000229 -0.000566 -0.000554 -0.001512 -0.000853 -0.001395 -0.000499 -0.000842 -0.000619 -0.001275 -0.000387 -0.001262 -0.000440 0.004760 0.002993 0.002318 0.000932 0.001047 -0.000497 -0.000121 0.000068 -0.000042 -0.000210 -0.000226 0.000024 0.000057 0.000213 -0.000119 0.004037 0.002493 0.002111 0.000901 0.000573 -0.001523 -0.001423 -0.002797 0.132507 0.011770 -0.031502 -0.036087 -0.000804 0.023690 0.000716 -0.000902 0.001245 -0.000863 0.011038 1.508523 -0.000878</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="70">-0.228382 0.030661 0.030659 -0.018738 -0.000642 -0.001546 -0.000443 -0.000396 -0.000148 -0.000124 0.000025 0.000086 0.000222 0.000661 -0.000693 -0.001545 -0.000463 -0.000400 -0.000166 -0.000135 -0.000007 0.000065 0.000158 0.000589 0.000813 0.001106 0.000651 -0.000235 -0.000440 -0.000342 0.000564 -0.000311 0.000606 0.000750 -0.002860 -0.001519 -0.001218 -0.000235 -0.000900 0.001567 0.000668 0.000425 0.000428 0.000616 0.001290 0.000523 0.000323 0.000284 0.000526 -0.002415 -0.001095 -0.001036 -0.000802 0.000074 -0.000789 -0.000907 0.002859 -0.065961 -0.004537 -0.055467 -0.049610 0.005427 0.018989 0.000867 0.001821 0.000370 0.001756 0.031918 -0.704218 0.005314</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="70">0.006035 -0.060170 0.061792 -0.000374 -0.000924 -0.001570 -0.000447 -0.000329 -0.000253 -0.000154 -0.000206 -0.000136 -0.000400 -0.000303 0.000950 0.001544 0.000462 0.000326 0.000273 0.000166 0.000237 0.000162 0.000471 0.000378 0.000852 0.001339 0.000602 0.000748 -0.000072 -0.000044 -0.000781 -0.000845 -0.001112 -0.001511 -0.007569 -0.002194 -0.000689 -0.001445 -0.001316 -0.000119 0.000020 0.000088 -0.000102 0.000024 0.000139 -0.000010 0.000123 -0.000080 -0.000025 0.007686 0.002188 0.000735 0.001315 0.001386 -0.001038 0.001173 -0.000189 0.000113 0.000793 0.024528 -0.025750 -0.005175 -0.001567 0.000535 -0.000567 -0.000458 0.000569 0.002327 0.025144 0.005230</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="70">0.111614 0.021244 0.015669 -0.005567 0.000702 0.000401 0.000402 0.000156 0.000408 0.000257 0.000558 0.000413 0.001018 0.001017 0.000619 0.000260 0.000365 0.000128 0.000388 0.000245 0.000543 0.000404 0.000990 0.001006 -0.002553 -0.002121 -0.001646 -0.000940 -0.001148 -0.000660 -0.001574 -0.000857 -0.002432 -0.001936 0.000214 -0.000831 -0.000113 -0.000875 -0.000176 0.000065 -0.000007 -0.000092 0.000158 -0.000051 0.000084 0.000010 0.000159 -0.000067 -0.000042 -0.000511 -0.001073 -0.000196 -0.000304 -0.001035 0.002023 0.001937 -0.003580 -0.044607 0.011620 0.002088 0.003849 -0.000004 -0.002353 -0.000058 0.000166 0.000058 0.000111 -0.003787 0.008287 -0.000438</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="70">-0.017656 0.001797 0.001421 -0.001376 -0.000306 -0.000139 -0.000128 -0.000045 -0.000119 -0.000070 -0.000174 -0.000127 -0.000350 -0.000423 0.000304 0.000084 0.000116 0.000036 0.000126 0.000071 0.000190 0.000145 0.000402 0.000505 -0.001043 -0.001902 -0.000400 -0.000431 0.000031 0.000019 0.000596 0.000461 0.001273 0.002062 0.002165 0.002193 0.000866 0.001670 0.000463 -0.001435 -0.000765 -0.000745 -0.000572 -0.000454 0.001596 0.000823 0.000600 0.000767 0.000523 -0.002806 -0.002544 -0.001166 -0.000624 -0.001730 -0.000657 0.000684 0.000291 -0.008875 -0.000915 0.029507 -0.031329 -0.000342 0.069860 -0.002837 -0.000226 0.002810 0.000461 -0.069616 -0.105140 0.000912</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">-0.2909 0.0481 0.9555 -0.031 0.9977 -0.0597 0.9562 0.047 0.2888</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2633 0.1249 0.1383</vector3>
                     <vector3 dictRef="g:coupling.mhz">6.451 -3.061 -3.39</vector3>
                     <vector3 dictRef="g:coupling.g">2.302 -1.092 -1.21</vector3>
                     <vector3 dictRef="g:coupling.ten">2.152 -1.021 -1.131</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Ru</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">99</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7626 0.6273 -0.1579 -0.2315 0.4925 0.839 0.6041 -0.6032 0.5208</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0791 0.0259 0.0532</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.986 3.265 6.721</vector3>
                     <vector3 dictRef="g:coupling.g">-3.563 1.165 2.398</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.331 1.089 2.242</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</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">0.7491 -0.6551 -0.0989 -0.2462 -0.4138 0.8765 0.6151 0.6322 0.4712</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0786 0.0256 0.053</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.926 3.231 6.695</vector3>
                     <vector3 dictRef="g:coupling.g">-3.542 1.153 2.389</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.311 1.078 2.233</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</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">0.2028 0.0448 0.9782 0.9787 0.0236 -0.204 -0.0323 0.9987 -0.0391</matrix>
                     <vector3 dictRef="g:coupling.au">-0.02 0.0081 0.0118</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.52 1.027 1.493</vector3>
                     <vector3 dictRef="g:coupling.g">-0.899 0.366 0.533</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.841 0.342 0.498</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</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">0.2704 0.9479 0.1682 -0.3075 -0.0805 0.9481 0.9123 -0.3081 0.2697</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -8.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.166 -0.113 0.28</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.04 0.1</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.055 -0.038 0.093</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3493 0.7998 -0.4881 0.1005 0.486 0.8682 0.9316 -0.3523 0.0893</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0016 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.856 -0.842 1.698</vector3>
                     <vector3 dictRef="g:coupling.g">-0.306 -0.3 0.606</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.286 -0.281 0.566</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2962 -0.054 0.9536 0.2756 0.9511 0.1395 0.9145 -0.3041 0.2668</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.075 -0.07 0.145</vector3>
                     <vector3 dictRef="g:coupling.g">-0.027 -0.025 0.052</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.023 0.048</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">-0.2226 -0.3343 0.9158 0.209 0.9012 0.3797 0.9523 -0.2759 0.1307</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.223 -0.222 0.445</vector3>
                     <vector3 dictRef="g:coupling.g">-0.08 -0.079 0.159</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.074 -0.074 0.148</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.257 0.9657 0.0378 -0.4209 0.0766 0.9039 0.87 -0.2482 0.4261</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.055 -0.047 0.101</vector3>
                     <vector3 dictRef="g:coupling.g">-0.019 -0.017 0.036</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.018 -0.016 0.034</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">0.4111 0.809 -0.4203 -0.2243 0.5366 0.8135 0.8836 -0.2401 0.402</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.129 -0.129 0.258</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.046 0.092</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.043 0.086</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">-0.5408 0.2794 0.7934 0.3541 0.9312 -0.0866 0.763 -0.2341 0.6025</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.056 -0.051 0.107</vector3>
                     <vector3 dictRef="g:coupling.g">-0.02 -0.018 0.038</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.019 -0.017 0.036</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">-0.6125 0.2474 0.7508 0.3284 0.9436 -0.0431 0.7191 -0.2201 0.6591</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.156 -0.153 0.309</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.055 0.11</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.051 0.103</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">0.4032 0.9102 -0.0942 -0.5731 0.3314 0.7495 0.7134 -0.2482 0.6553</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.101 -0.095 0.196</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.034 0.07</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.034 -0.032 0.065</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8226 0.0639 -0.565 0.084 0.9691 0.2318 0.5623 -0.2381 0.7919</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.411 -0.394 0.806</vector3>
                     <vector3 dictRef="g:coupling.g">-0.147 -0.141 0.288</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.137 -0.132 0.269</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">-0.2677 0.9379 -0.2208 -0.2954 0.1382 0.9453 0.9171 0.3183 0.2401</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -8.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.166 -0.113 0.278</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.04 0.099</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.055 -0.038 0.093</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">-0.3393 0.8356 0.432 0.1024 -0.4237 0.9 0.9351 0.3496 0.0582</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0016 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.847 -0.83 1.676</vector3>
                     <vector3 dictRef="g:coupling.g">-0.302 -0.296 0.598</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.282 -0.277 0.559</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2926 0.1292 0.9475 -0.2662 0.9406 -0.2105 0.9184 0.3138 0.2408</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.075 -0.07 0.145</vector3>
                     <vector3 dictRef="g:coupling.g">-0.027 -0.025 0.052</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.023 0.048</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">-0.2374 0.5016 0.8319 -0.1738 0.8206 -0.5444 0.9557 0.2739 0.1076</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.221 -0.221 0.442</vector3>
                     <vector3 dictRef="g:coupling.g">-0.079 -0.079 0.158</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.074 -0.074 0.148</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2435 0.9634 -0.1119 -0.4198 -7.0E-4 0.9076 0.8744 0.268 0.4046</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.055 -0.046 0.101</vector3>
                     <vector3 dictRef="g:coupling.g">-0.02 -0.017 0.036</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.018 -0.015 0.034</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">-0.3862 0.8685 0.3106 -0.2514 -0.4231 0.8705 0.8875 0.2581 0.3817</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.129 -0.128 0.257</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.046 0.092</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.043 0.086</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">-0.5415 -0.2145 0.8129 -0.3422 0.9394 0.02 0.7679 0.2673 0.5821</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.056 -0.051 0.107</vector3>
                     <vector3 dictRef="g:coupling.g">-0.02 -0.018 0.038</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.019 -0.017 0.036</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">-0.6166 -0.174 0.7678 -0.3103 0.95 -0.0338 0.7235 0.2591 0.6398</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.156 -0.153 0.31</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.055 0.111</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.051 0.103</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">-0.3555 0.9343 -0.0259 -0.5979 -0.206 0.7746 0.7184 0.2909 0.6319</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.102 -0.096 0.197</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.034 0.07</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.034 -0.032 0.066</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8201 -0.1224 -0.559 -0.0684 0.9489 -0.308 0.5681 0.2908 0.7698</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.415 -0.397 0.812</vector3>
                     <vector3 dictRef="g:coupling.g">-0.148 -0.142 0.29</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.138 -0.133 0.271</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">0.2988 0.7681 0.5663 0.6768 -0.589 0.4416 -0.6728 -0.2513 0.6959</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0017 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.262 -0.229 0.491</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.082 0.175</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.076 0.164</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">-0.1299 0.8836 0.4499 0.8411 -0.142 0.5219 -0.525 -0.4462 0.7248</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0018 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.077 -0.957 2.034</vector3>
                     <vector3 dictRef="g:coupling.g">-0.384 -0.342 0.726</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.359 -0.319 0.679</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2731 0.9615 -0.0295 0.6491 0.2068 0.7321 0.71 0.1808 -0.6806</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -9.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.209 -0.124 0.332</vector3>
                     <vector3 dictRef="g:coupling.g">-0.074 -0.044 0.119</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.07 -0.041 0.111</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">-0.498 0.8517 -0.1629 0.3485 0.3686 0.8618 0.794 0.3725 -0.4804</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.455 -0.426 0.882</vector3>
                     <vector3 dictRef="g:coupling.g">-0.163 -0.152 0.315</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.152 -0.142 0.294</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4477 0.0271 0.8938 0.0138 0.9992 -0.0372 0.8941 -0.0291 -0.447</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.136 -0.113 0.249</vector3>
                     <vector3 dictRef="g:coupling.g">-0.049 -0.04 0.089</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.038 0.083</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0082 0.9988 -0.0474 0.3862 0.0406 0.9215 0.9224 -0.0259 -0.3854</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.331 -0.329 0.66</vector3>
                     <vector3 dictRef="g:coupling.g">-0.118 -0.118 0.236</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.11 -0.11 0.22</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2959 0.954 -0.0489 0.6441 -0.1614 0.7477 0.7054 -0.2527 -0.6622</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -9.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.208 -0.123 0.331</vector3>
                     <vector3 dictRef="g:coupling.g">-0.074 -0.044 0.118</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.069 -0.041 0.11</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">0.5161 0.8515 0.0922 0.3402 -0.3026 0.8903 0.7861 -0.4282 -0.4459</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.453 -0.424 0.877</vector3>
                     <vector3 dictRef="g:coupling.g">-0.162 -0.151 0.313</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.151 -0.142 0.293</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.28 0.7244 -0.63 0.6905 0.6078 0.392 -0.6669 0.3252 0.6704</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0017 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.26 -0.229 0.489</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.082 0.174</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.076 0.163</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1504 0.8387 -0.5234 0.8439 0.1669 0.5099 -0.515 0.5184 0.6827</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0018 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.066 -0.949 2.015</vector3>
                     <vector3 dictRef="g:coupling.g">-0.38 -0.339 0.719</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.356 -0.317 0.672</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7804 0.5457 -0.3053 0.3276 0.0591 0.943 -0.5326 0.8359 0.1327</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0026 0.0099</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.976 -0.356 1.332</vector3>
                     <vector3 dictRef="g:coupling.g">-0.348 -0.127 0.475</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.326 -0.119 0.444</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">-0.4907 -0.4891 0.7211 0.7971 0.0822 0.5982 -0.3518 0.8683 0.3496</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0023 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.328 -0.312 0.639</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.111 0.228</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.104 0.213</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">-0.2125 -0.257 0.9428 0.9599 0.1255 0.2506 -0.1827 0.9582 0.2201</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.762 -0.65 1.413</vector3>
                     <vector3 dictRef="g:coupling.g">-0.272 -0.232 0.504</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.254 -0.217 0.471</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7272 0.6187 -0.2973 0.5399 -0.2481 0.8043 -0.4239 0.7454 0.5145</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0013 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.837 -0.714 1.551</vector3>
                     <vector3 dictRef="g:coupling.g">-0.299 -0.255 0.553</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.279 -0.238 0.517</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5539 -0.4874 0.675 0.6427 0.2652 0.7188 -0.5293 0.8319 0.1664</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.581 -0.473 1.054</vector3>
                     <vector3 dictRef="g:coupling.g">-0.207 -0.169 0.376</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.194 -0.158 0.352</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">0.3726 0.8311 0.4128 0.9274 -0.3175 -0.1978 0.0333 -0.4566 0.8891</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.001 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.169 -0.14 0.309</vector3>
                     <vector3 dictRef="g:coupling.g">-0.06 -0.05 0.11</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.057 -0.047 0.103</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">-0.2848 0.8199 0.4967 0.9585 0.2382 0.1564 -0.0099 -0.5206 0.8538</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.079 -0.073 0.152</vector3>
                     <vector3 dictRef="g:coupling.g">-0.028 -0.026 0.054</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.026 -0.024 0.051</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4587 0.7203 0.5203 0.8847 0.3153 0.3434 -0.0833 -0.6178 0.7819</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.28 -0.266 0.546</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.095 0.195</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.094 -0.089 0.182</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">-0.2562 0.7806 0.5701 0.9547 0.2966 0.0229 0.1513 -0.5501 0.8213</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.228 -0.221 0.448</vector3>
                     <vector3 dictRef="g:coupling.g">-0.081 -0.079 0.16</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.076 -0.074 0.149</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">-0.4897 0.8062 0.3319 0.8707 0.4322 0.2349 -0.0459 -0.404 0.9136</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.22 -0.217 0.437</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.078 0.156</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.073 0.146</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3513 0.799 -0.4881 0.9353 0.2755 -0.2222 0.0431 0.5346 0.844</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.001 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.169 -0.14 0.309</vector3>
                     <vector3 dictRef="g:coupling.g">-0.06 -0.05 0.11</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.056 -0.047 0.103</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">0.3003 0.7659 -0.5685 0.9539 -0.2419 0.1779 0.0013 0.5957 0.8032</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.079 -0.073 0.152</vector3>
                     <vector3 dictRef="g:coupling.g">-0.028 -0.026 0.054</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.026 -0.024 0.051</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">0.2748 0.721 -0.6362 0.9476 -0.3151 0.0522 0.1628 0.6172 0.7698</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.227 -0.22 0.447</vector3>
                     <vector3 dictRef="g:coupling.g">-0.081 -0.079 0.16</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.076 -0.073 0.149</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4744 0.6584 -0.5843 0.8777 -0.3022 0.372 -0.0683 0.6893 0.7212</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.28 -0.266 0.546</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.095 0.195</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.094 -0.089 0.182</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4603 0.7839 -0.4166 0.8869 -0.3851 0.2552 -0.0396 0.487 0.8725</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.22 -0.218 0.438</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.078 0.156</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.073 0.146</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">0.7695 -0.5851 -0.2558 0.3283 0.0189 0.9444 0.5478 0.8107 -0.2067</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0026 0.0099</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.979 -0.355 1.335</vector3>
                     <vector3 dictRef="g:coupling.g">-0.349 -0.127 0.476</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.327 -0.119 0.445</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">-0.4808 0.5605 0.6743 0.7962 -0.0429 0.6035 0.3672 0.827 -0.4257</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0023 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.328 -0.313 0.641</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.112 0.229</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.104 0.214</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2064 0.3444 0.9159 0.9579 -0.1199 0.2609 0.1997 0.9311 -0.3052</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.763 -0.651 1.414</vector3>
                     <vector3 dictRef="g:coupling.g">-0.272 -0.232 0.505</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.255 -0.217 0.472</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">-0.5441 0.556 0.6284 0.6385 -0.2114 0.74 0.5443 0.8038 -0.24</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.582 -0.473 1.055</vector3>
                     <vector3 dictRef="g:coupling.g">-0.208 -0.169 0.376</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.194 -0.158 0.352</vector3>
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                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7156 -0.6561 -0.2396 0.545 0.3099 0.7791 0.4369 0.6881 -0.5793</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0013 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.838 -0.714 1.552</vector3>
                     <vector3 dictRef="g:coupling.g">-0.299 -0.255 0.554</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.28 -0.238 0.518</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1447 0.7238 0.6746 0.4716 0.6498 -0.5961 0.8698 -0.2319 0.4354</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0017 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.074 -0.065 0.139</vector3>
                     <vector3 dictRef="g:coupling.g">-0.027 -0.023 0.05</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.022 0.046</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1613 -0.6466 0.7456 -0.4618 0.7171 0.522 0.8722 0.2601 0.4142</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0017 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.074 -0.065 0.139</vector3>
                     <vector3 dictRef="g:coupling.g">-0.026 -0.023 0.05</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.022 0.046</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0102 0.9989 -0.0448 0.8303 0.0165 0.5571 -0.5572 0.0429 0.8292</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0025 0.0053</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.108 -0.095 0.204</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.034 0.073</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.036 -0.032 0.068</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</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">0.7079 0.0254 0.7058 -0.7062 0.0411 0.7068 0.0111 0.9988 -0.0471</matrix>
                     <vector3 dictRef="g:coupling.au">-0.111 -0.0219 0.1329</vector3>
                     <vector3 dictRef="g:coupling.mhz">8.033 1.585 -9.618</vector3>
                     <vector3 dictRef="g:coupling.g">2.866 0.566 -3.432</vector3>
                     <vector3 dictRef="g:coupling.ten">2.68 0.529 -3.208</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7459 -0.0408 -0.6648 0.6659 0.0258 0.7456 0.0133 0.9988 -0.0464</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0176 0.0058 0.0118</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.276 -0.42 -0.855</vector3>
                     <vector3 dictRef="g:coupling.g">0.455 -0.15 -0.305</vector3>
                     <vector3 dictRef="g:coupling.ten">0.426 -0.14 -0.285</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0764 -0.5777 0.8126 -0.1998 0.7896 0.5802 0.9769 0.2067 0.0551</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0762 -0.016 0.0923</vector3>
                     <vector3 dictRef="g:coupling.mhz">5.517 1.16 -6.677</vector3>
                     <vector3 dictRef="g:coupling.g">1.969 0.414 -2.383</vector3>
                     <vector3 dictRef="g:coupling.ten">1.84 0.387 -2.227</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0852 0.6484 0.7565 0.2103 0.7305 -0.6498 0.9739 -0.2145 0.0741</matrix>
                     <vector3 dictRef="g:coupling.au">-0.076 -0.0156 0.0917</vector3>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8201 0.572 0.0145 -0.5702 0.8149 0.1042 0.0478 -0.0937 0.9945</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1017 -0.6901 0.7166 0.9946 0.0855 -0.0589 -0.0206 0.7187 0.695</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7106 0.7035 0.0124 -0.6991 0.704 0.125 0.0793 -0.0975 0.9921</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4949 -0.5848 0.6427 0.8669 -0.2822 0.4109 -0.0589 0.7605 0.6466</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6945 0.7152 -0.0784 0.7153 0.6746 -0.1825 0.0776 0.1828 0.9801</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
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                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT180903.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2019-10-15T19:29:25.000</scalar>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">9.1812</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7062 -1.1465 -0.6442</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-C1-37</scalar>
                           <formula concise="C 23.0 H 27.0 Co 3.0 N 3.0 O 13.0 Ru 1.0" formalCharge="0">
                              <atomArray count="23.0 27.0 3.0 3.0 13.0 1.0" elementType="C H Co N O Ru"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">BASTIABS</scalar>
                           <scalar dataType="xsd:date">2019-10-15T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Molecule Name</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">2</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=ES64L-G16RevB.01</scalar>
                           <scalar dataType="xsd:string">HF=-6279.6602118</scalar>
                           <scalar dataType="xsd:string">S2=0.758919</scalar>
                           <scalar dataType="xsd:string">S2-1=0.</scalar>
                           <scalar dataType="xsd:string">S2A=0.750056</scalar>
                           <scalar dataType="xsd:string">RMSD=1.838e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=-2.7790035,-0.0755673,-2.3063572</scalar>
                           <scalar dataType="xsd:string">Quadrupole=39.5082662,-15.3939457,-24.1143205,-0.5250694,-0.8524289,-0.478943</scalar>
                           <scalar dataType="xsd:string">PG=Unknown</scalar>
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                        <list type="molecule">
                           <atom elementType="Ru" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.8974251339</scalar>
                           <scalar dataType="xsd:string">0.0649749448</scalar>
                           <scalar dataType="xsd:string">1.761274597</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="Co" id="a2"/>
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                           <scalar dataType="xsd:string">-0.7278816269</scalar>
                           <scalar dataType="xsd:string">1.3962693508</scalar>
                           <scalar dataType="xsd:string">-0.1561219774</scalar>
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                        <list type="molecule">
                           <atom elementType="Co" id="a3"/>
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                           <scalar dataType="xsd:string">-0.7548457996</scalar>
                           <scalar dataType="xsd:string">-1.4021452439</scalar>
                           <scalar dataType="xsd:string">-0.0289471439</scalar>
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                           <atom elementType="Co" id="a4"/>
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