<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        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 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-R1I0N12</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">COULTERG</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">tpssh-Ru-13-O-LSb. Has opt coords. Trying Ru(IV)</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G09RevE.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">30-Nov-2015</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G09RevE.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">165</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C27H19N5O5Ru)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C27H19N5O5Ru)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UTPSSh</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">Gen</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">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">utpssh/gen</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pseudo=read</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(SMD,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">solvent=h2o)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=xqc</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="3">
               <atomArray>
                  <atom elementType="Ru"
                        id="a1"
                        x3="0.61699"
                        y3="0.03802"
                        z3="-0.65745"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.28964"
                        y3="0.87989"
                        z3="0.97339"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-4.37273"
                        y3="0.6512"
                        z3="0.01591"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.11857"
                        y3="2.16887"
                        z3="0.45429"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.29312"
                        y3="1.93653"
                        z3="-0.53883"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.15179"
                        y3="2.70442"
                        z3="-0.31553"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.21756"
                        y3="2.73398"
                        z3="0.66593"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-5.11796"
                        y3="2.31568"
                        z3="-1.13013"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-3.06693"
                        y3="3.70409"
                        z3="-0.72877"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.94482"
                        y3="-0.43584"
                        z3="2.29899"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.26533"
                        y3="0.29256"
                        z3="1.88112"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.65864"
                        y3="-0.63516"
                        z3="3.64506"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.60059"
                        y3="0.06217"
                        z3="3.22128"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.6355"
                        y3="-0.39783"
                        z3="4.10918"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.43149"
                        y3="-0.99099"
                        z3="4.3148"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.61017"
                        y3="0.27723"
                        z3="3.54934"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.87968"
                        y3="-0.56173"
                        z3="5.15257"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.38575"
                        y3="-0.85246"
                        z3="-0.36556"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.26321"
                        y3="-0.7341"
                        z3="1.71141"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.57018"
                        y3="-1.25959"
                        z3="0.23525"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.42678"
                        y3="-1.13797"
                        z3="2.38032"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.57587"
                        y3="-1.39612"
                        z3="1.63027"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.44991"
                        y3="-1.46037"
                        z3="-0.36408"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.43977"
                        y3="-1.24657"
                        z3="3.45739"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.48251"
                        y3="-1.70734"
                        z3="2.13643"/>
                  <atom elementType="N"
                        id="a26"
                        x3="-3.38845"
                        y3="0.13284"
                        z3="0.77592"/>
                  <atom elementType="N"
                        id="a27"
                        x3="-0.01803"
                        y3="0.02189"
                        z3="1.42275"/>
                  <atom elementType="N"
                        id="a28"
                        x3="2.2916"
                        y3="-0.60304"
                        z3="0.37333"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.15031"
                        y3="-0.64741"
                        z3="-1.82954"/>
                  <atom elementType="O"
                        id="a30"
                        x3="4.0031"
                        y3="-0.81592"
                        z3="-2.69116"/>
                  <atom elementType="O"
                        id="a31"
                        x3="1.90038"
                        y3="-0.26028"
                        z3="-2.15155"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.6058"
                        y3="-0.21625"
                        z3="-0.22577"/>
                  <atom elementType="O"
                        id="a33"
                        x3="-5.52568"
                        y3="-1.45454"
                        z3="0.03834"/>
                  <atom elementType="O"
                        id="a34"
                        x3="-6.63116"
                        y3="0.37827"
                        z3="-0.68793"/>
                  <atom elementType="N"
                        id="a35"
                        x3="1.29471"
                        y3="2.03722"
                        z3="-0.50286"/>
                  <atom elementType="C"
                        id="a36"
                        x3="1.90282"
                        y3="2.54504"
                        z3="0.59395"/>
                  <atom elementType="C"
                        id="a37"
                        x3="1.09394"
                        y3="2.8316"
                        z3="-1.58369"/>
                  <atom elementType="C"
                        id="a38"
                        x3="2.32746"
                        y3="3.86606"
                        z3="0.64363"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.04534"
                        y3="1.88659"
                        z3="1.43981"/>
                  <atom elementType="C"
                        id="a40"
                        x3="1.50195"
                        y3="4.15763"
                        z3="-1.5968"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.60359"
                        y3="2.37495"
                        z3="-2.43425"/>
                  <atom elementType="C"
                        id="a42"
                        x3="2.12667"
                        y3="4.68913"
                        z3="-0.46627"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.80618"
                        y3="4.23211"
                        z3="1.5439"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.32449"
                        y3="4.75502"
                        z3="-2.48321"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.44959"
                        y3="5.72428"
                        z3="-0.45037"/>
                  <atom elementType="N"
                        id="a46"
                        x3="-0.09547"
                        y3="-1.95504"
                        z3="-0.84192"/>
                  <atom elementType="C"
                        id="a47"
                        x3="0.13509"
                        y3="-2.92084"
                        z3="0.07826"/>
                  <atom elementType="C"
                        id="a48"
                        x3="-0.79219"
                        y3="-2.26196"
                        z3="-1.96523"/>
                  <atom elementType="C"
                        id="a49"
                        x3="-0.33011"
                        y3="-4.21735"
                        z3="-0.09117"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.69557"
                        y3="-2.65023"
                        z3="0.96206"/>
                  <atom elementType="C"
                        id="a51"
                        x3="-1.27906"
                        y3="-3.54097"
                        z3="-2.19409"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.94438"
                        y3="-1.45698"
                        z3="-2.67315"/>
                  <atom elementType="C"
                        id="a53"
                        x3="-1.05014"
                        y3="-4.53802"
                        z3="-1.24356"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.1253"
                        y3="-4.95424"
                        z3="0.67608"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-1.83021"
                        y3="-3.7400"
                        z3="-3.10549"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-1.42512"
                        y3="-5.54399"
                        z3="-1.39713"/>
                  <atom elementType="O"
                        id="a57"
                        x3="-0.73699"
                        y3="0.60739"
                        z3="-1.69921"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a46" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a1 a57" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
               </bondArray>
               <formula concise="C 27 H 19 N 5 O 5 Ru 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">575.3893999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">3</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H9N3O4.2C5H5N.O.Ru/c21-16(22)14-8-2-6-12(19-14)10-4-1-5-11(18-10)13-7-3-9-15(20-13)17(23)24;2*1-2-4-6-5-3-1;;/h1-9H;2*1-5H;;/q-3;2*-1;;+5">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,6,22,13,12,4,21,5,20,11,10,2,19,3,18,32,29,27,26,28,33,34,30,31;42,38,40,36,37,35;53,49,51,47,48,46;57;1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22,23,24);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18-1,19.2,20-1,21.1,22.1,23.1,24-1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:57RuC3C3C3C3C3HHHC3C3C3C3C3HHHC3C3C3C3C3HHHN2NNC3O1OC3O1O1NC3C3C3HC3HC3HHHNC3C3C3HC3HC3HHHO1/rB:;;s2;s3;s4s5;s4;s5;s6;;s2;s10;s11;s12s13;s12;s13;s14;;s10;s18;s19;s20s21;s20;s21;s22;s2s3;s1s10s11;s1s18s19;s18;s29;s1s29;s3;s32;s32;s1;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;s1;s46;s46;s47;s47;s48;s48;s49s51;s49;s51;s53;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/ichec/packages/gaussian/09e01/l1.exe "/ichec/work/scratch/tmp/1441135/Gau-5827.inp" -scrdir="/ichec/work/scratch/tmp/1441135/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=tpssh-Ru-13-O-LSb.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=24</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=50GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt utpssh/gen pseudo=read scrf=(SMD, solvent=h2o) scf=xqc freq</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=1,74=-35,116=2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5,53=1/2,8</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//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=1,74=-35,82=7,116=2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">tpssh-Ru-13-O-LSb. Has opt coords. Trying Ru(IV)</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">102 12 12 12 12 12 1 1 1 12 12 12 12 12 1 1 1 12 12 12 12 12 1 1 1 14 14 14 12 16 16 12 16 16 14 12 12 12 1 12 1 12 1 1 1 14 12 12 12 1 12 1 12 1 1 1 16</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
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                            dataType="xsd:integer"
                            dictRef="x:x"
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                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
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                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /ichec/packages/gaussian/09e01/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
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                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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</array>
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                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="108">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</array>
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                               delimiter="|"
                               dictRef="g:deriv"
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                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A109 A110 A111 A112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">28 35 28 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">1 1 1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">57 46 57 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">185.6029</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">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">180.5053</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.0649</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.8777</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="177">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</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="177">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">342</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">342</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </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= 25200 NPrTT= 141451 LenC2= 19976 LenP2D= 61561.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 6 Len= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 682 RedAO= T EigKep= 1.79D-04 NBF= 682</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 682 1.00D-06 EigRej= -1.00D+00 NBFU= 682</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</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 27 out of a maximum of 342</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="165">0.00113 0.00235 0.00366 0.00651 0.00702 0.00906 0.00967 0.01066 0.01247 0.01433 0.01577 0.01705 0.01843 0.01882 0.01926 0.01968 0.01998 0.02011 0.02068 0.02083 0.02103 0.02108 0.02118 0.02128 0.02135 0.02139 0.02149 0.02154 0.02162 0.02167 0.02170 0.02174 0.02181 0.02187 0.02189 0.02194 0.02198 0.02202 0.02206 0.02227 0.02236 0.02245 0.02265 0.02272 0.02286 0.02350 0.02465 0.02595 0.02778 0.03498 0.04851 0.05347 0.06390 0.08713 0.09267 0.10731 0.11480 0.11673 0.12959 0.14407 0.14725 0.15579 0.15933 0.15980 0.15994 0.15996 0.15998 0.15998 0.16000 0.16000 0.16000 0.16002 0.16003 0.16006 0.16009 0.16024 0.16035 0.16047 0.16150 0.16267 0.17043 0.19076 0.20615 0.21867 0.22001 0.22024 0.22040 0.22067 0.22144 0.22279 0.22520 0.23203 0.23526 0.23571 0.23705 0.23863 0.24330 0.24565 0.24907 0.24958 0.25073 0.25218 0.25484 0.25920 0.26352 0.27957 0.29907 0.31107 0.32937 0.33192 0.33517 0.34406 0.35395 0.35455 0.35463 0.35510 0.35516 0.35563 0.35574 0.35578 0.35594 0.35600 0.35604 0.35624 0.35643 0.35665 0.35681 0.35708 0.35777 0.35889 0.36656 0.40232 0.41946 0.41998 0.42223 0.43012 0.43200 0.43492 0.43893 0.44324 0.45399 0.45671 0.45914 0.46175 0.46338 0.46575 0.46602 0.46805 0.47090 0.47219 0.47722 0.47777 0.48721 0.51441 0.52015 0.52855 0.53234 0.53658 0.53667 0.54098 0.55318 0.56314 0.75777 0.76776 0.91254</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.49222751D-09.</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">0.00012385 0.00000001</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="352">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 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 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</array>
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                     </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">0.000015 0.000002 0.000670 0.000124</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">-4.417100e-09</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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 10 10 10 11 11 12 12 13 13 14 18 18 18 19 19 20 20 21 21 22 29 29 32 32 35 35 36 36 37 37 38 38 40 40 42 46 46 47 47 48 48 49 49 51 51 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">27 28 31 35 46 57 4 11 26 5 26 32 6 7 6 8 9 12 19 27 13 27 14 15 14 16 17 20 28 29 21 28 22 23 22 24 25 30 31 33 34 36 37 38 39 40 41 42 43 42 44 45 47 48 49 50 51 52 53 54 53 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">2.1571 2.0786 2.1078 2.1247 2.1344 1.7879 1.4002 1.4936 1.343 1.4007 1.3489 1.5281 1.3936 1.0845 1.3947 1.0832 1.0852 1.3936 1.4766 1.3777 1.4008 1.355 1.3931 1.0828 1.3899 1.0835 1.0842 1.3907 1.3436 1.5085 1.4008 1.3456 1.4008 1.0834 1.3963 1.083 1.0844 1.243 1.3075 1.2693 1.273 1.3509 1.3528 1.3909 1.0824 1.3904 1.0829 1.3955 1.0839 1.3961 1.0839 1.0848 1.3508 1.3535 1.3911 1.082 1.3899 1.0828 1.3951 1.0838 1.3961 1.0839 1.0848</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="108">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</array>
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                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 27 27 27 28 28 28 29 29 29 31 32 32 32 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 46 46 46 47 47 47 48 48 48 49 49 49 51 51 51 53 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">28 31 35 46 57 31 35 46 35 46 57 57 57 11 26 26 26 32 32 6 7 7 6 8 8 5 9 9 19 27 27 13 27 27 14 15 15 14 16 16 13 17 17 28 29 29 21 28 28 22 23 23 22 24 24 21 25 25 3 10 11 11 18 19 19 30 31 31 29 33 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 47 48 48 49 50 50 51 52 52 53 54 54 53 55 55 51 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">76.4219 153.4474 93.3099 91.0879 107.9286 77.0438 89.0247 88.9946 87.2001 87.4796 98.599 91.0899 90.505 120.0119 123.6523 116.1634 122.2465 120.2568 117.4938 118.052 120.4296 121.5161 119.2087 119.7273 121.0613 118.8727 120.4772 120.65 122.3246 121.5428 116.1043 118.5241 120.1124 121.3278 119.4592 119.8047 120.7259 119.9497 118.7534 121.2828 118.8128 120.4587 120.7264 120.5442 126.1533 113.3007 127.1464 113.4868 119.3627 117.8672 120.3958 121.7371 118.6029 121.0569 120.3401 120.7069 119.8587 119.4343 117.9356 114.1605 126.6978 118.8541 117.4317 119.6558 122.9111 120.7809 115.6919 123.526 116.4912 118.1894 116.4313 125.3793 124.653 116.4316 118.9142 122.0369 117.049 120.9141 122.0608 116.1703 121.7688 119.1736 119.2358 121.5902 119.1123 119.2886 121.5991 118.7015 120.6305 120.6679 125.462 115.7638 118.7639 122.101 117.302 120.5968 122.1601 116.1103 121.7295 119.211 119.1799 121.6089 119.1171 119.2815 121.6014 118.6465 120.6652 120.6883</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A109 A110 A111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">28 35 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">1 1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">57 46 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">184.3505</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">184.3979</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.4144</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="176">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="176">28 28 31 31 35 35 46 46 57 57 27 27 31 31 35 35 46 46 27 28 35 46 57 27 27 28 28 31 31 57 57 36 36 37 37 27 27 28 28 31 31 57 57 11 11 26 26 4 4 26 26 4 11 26 26 32 32 5 32 5 5 26 26 2 2 7 7 3 3 8 8 19 19 27 27 12 12 27 27 12 12 19 19 2 2 27 27 2 2 13 13 10 10 15 15 11 11 16 16 28 28 29 29 20 20 29 29 20 20 28 28 10 10 28 28 10 10 21 21 18 18 23 23 19 19 24 24 18 30 1 1 37 37 1 1 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44 1 1 48 48 1 1 47 47 46 46 50 50 46 46 52 52 47 47 54 54 48 48 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="176">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 35 35 35 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 46 46 46 46 46 46 46 46 47 47 47 47 48 48 48 48 49 49 49 49 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="176">27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 31 31 31 31 31 35 35 35 35 35 35 35 35 46 46 46 46 46 46 46 46 46 46 46 46 4 4 4 4 11 11 11 11 26 26 5 5 5 5 26 26 32 32 32 32 6 6 6 6 6 6 6 6 12 12 12 12 19 19 19 19 27 27 27 27 13 13 13 13 27 27 27 27 14 14 14 14 14 14 14 14 20 20 20 20 28 28 28 28 29 29 29 29 21 21 21 21 28 28 28 28 22 22 22 22 22 22 22 22 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42 47 47 47 47 48 48 48 48 49 49 49 49 51 51 51 51 53 53 53 53 53 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="176">10 11 10 11 10 11 10 11 10 11 18 19 18 19 18 19 18 19 29 29 29 29 29 36 37 36 37 36 37 36 37 47 48 47 48 47 48 47 48 47 48 47 48 6 7 6 7 13 27 13 27 3 3 6 8 6 8 2 2 33 34 33 34 5 9 5 9 4 9 4 9 14 15 14 15 21 28 21 28 1 11 1 11 14 16 14 16 1 10 1 10 13 17 13 17 12 17 12 17 22 23 22 23 1 19 1 19 30 31 30 31 22 24 22 24 1 18 1 18 21 25 21 25 20 25 20 25 1 1 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45 49 50 49 50 51 52 51 52 53 54 53 54 53 55 53 55 51 56 51 56 49 56 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="176">-2.7166 -176.4363 -0.5517 -174.2713 -90.911 95.3694 85.986 -87.7336 176.869 3.1493 -179.2282 0.3534 1.7647 -178.6537 -85.5864 93.9951 89.4095 -91.0089 -3.8795 -1.7201 87.9226 -91.2678 178.6024 18.9379 -161.457 -57.4007 122.2044 -134.4758 45.1293 126.9672 -53.4277 -0.4486 -176.6395 176.5483 0.3574 -19.399 161.7946 56.9986 -121.8078 134.073 -44.7334 -127.3417 53.8518 -176.0969 3.3564 -1.0564 178.3969 107.87 -69.9835 -67.531 114.6154 2.0862 177.3017 0.0688 -179.3392 179.4299 0.0219 -1.5669 179.0553 -178.7539 1.2098 0.6369 -179.3993 -0.517 179.4482 -179.964 0.0011 0.9772 -178.9879 -179.623 0.4119 -176.7759 2.0677 1.2162 -179.9403 -5.4658 173.7861 176.4398 -4.3083 -173.5158 0.7367 4.5948 178.8473 -175.6757 2.9771 2.1506 -179.1966 -11.1681 175.3754 171.0397 -2.4167 -1.4712 179.0577 179.6961 0.225 -0.1492 179.3204 -178.7672 0.7024 0.0523 -179.9457 -179.4402 0.5618 178.8922 -0.6747 -1.554 178.8791 -0.0465 179.5764 -179.5706 0.0523 178.9439 -1.2035 -0.2689 179.5838 1.9077 -178.5347 -178.7766 0.781 0.4316 -179.7325 -179.5704 0.2655 -0.3248 179.8387 179.8215 -0.0151 1.4409 -178.9477 179.343 -0.6991 -0.253 179.7049 -179.6218 0.5144 0.0071 -179.8567 0.2883 -179.9269 -179.668 0.1168 0.1963 -179.8048 -179.9475 0.0514 -0.0762 179.8494 -179.8557 0.0699 -0.1552 179.9192 179.8459 -0.0797 -178.5492 1.5736 0.2246 -179.6527 178.8127 -1.3035 -0.0783 179.8055 -0.1477 -179.9835 179.7255 -0.1102 -0.1406 179.8803 179.9821 0.0029 -0.0755 -179.9892 179.7561 -0.1576 0.2129 -179.8734 -179.8084</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="176">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </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.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">1</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">lanl2dz</scalar>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.0</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.2350000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="27">2 3 4 5 6 10 11 12 13 14 18 19 20 21 22 29 32 36 37 38 40 42 47 48 49 51 53</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="19">7 8 9 15 16 17 23 24 25 39 41 43 44 45 50 52 54 55 56</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d,p)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">30 31 33 34 57</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31+g(d)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">26 27 28 35 46</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31+g(d)</scalar>
                     </module>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">44</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">16</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">554.3796303 155.1066871 48.4976263 14.7701594 5.2077363</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">-0.05152700 -20.18165360 -105.99669150 -42.21667880 -3.76750240</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">66.7118060 77.3503632 18.3571445 11.8404727 8.1179479</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">2.95783440 25.37487070 536.12623720 -651.20572210 381.38169430</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">54.9937915 13.9399212 15.2118246 10.5460691 7.5539486</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">4.96515570 23.88615010 464.46313440 -714.44517880 377.55035940</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">0 1 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">60.3444595 45.2100305 19.1190074 4.2712090</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">3.03529880 23.29017230 146.09266200 28.91297700</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">41</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">43</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">44</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">45</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">46</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">47</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">48</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">49</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">50</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">51</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">52</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">53</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">54</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">55</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">56</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">57</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <module cmlx:templateRef="erniedeleted">
                        <list cmlx:templateRef="deleted">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:erniedeleted">1</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:ernietotal">531</scalar>
                           </list>
                        </list>
                     </module>
                     <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=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">F</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C27H19N5O5Ru(3)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="3">
                        <atomArray>
                           <atom elementType="Ru"
                                 id="a1"
                                 x3="0.616991"
                                 y3="0.038018"
                                 z3="-0.657448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.289635"
                                 y3="0.879886"
                                 z3="0.973389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-4.372728"
                                 y3="0.651198"
                                 z3="0.015907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.118573"
                                 y3="2.168875"
                                 z3="0.454287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.293115"
                                 y3="1.936531"
                                 z3="-0.538833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.151792"
                                 y3="2.704423"
                                 z3="-0.315531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-1.217561"
                                 y3="2.733979"
                                 z3="0.665926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-5.117958"
                                 y3="2.315683"
                                 z3="-1.130131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-3.066926"
                                 y3="3.704088"
                                 z3="-0.728768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.944823"
                                 y3="-0.435844"
                                 z3="2.298993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.26533"
                                 y3="0.292563"
                                 z3="1.881117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.658636"
                                 y3="-0.63516"
                                 z3="3.645057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.600591"
                                 y3="0.062169"
                                 z3="3.221276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.635495"
                                 y3="-0.397829"
                                 z3="4.109176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.43149"
                                 y3="-0.99099"
                                 z3="4.314797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.610174"
                                 y3="0.277232"
                                 z3="3.549341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.879682"
                                 y3="-0.561726"
                                 z3="5.152569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.385751"
                                 y3="-0.852464"
                                 z3="-0.365557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.26321"
                                 y3="-0.734095"
                                 z3="1.711409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.570181"
                                 y3="-1.259588"
                                 z3="0.235252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.426783"
                                 y3="-1.137973"
                                 z3="2.380317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.575866"
                                 y3="-1.396124"
                                 z3="1.630269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.449906"
                                 y3="-1.460371"
                                 z3="-0.364079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.43977"
                                 y3="-1.246574"
                                 z3="3.457388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.482508"
                                 y3="-1.707341"
                                 z3="2.136431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a26"
                                 x3="-3.388451"
                                 y3="0.13284"
                                 z3="0.77592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a27"
                                 x3="-0.01803"
                                 y3="0.021888"
                                 z3="1.422745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a28"
                                 x3="2.291602"
                                 y3="-0.603044"
                                 z3="0.373333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.150311"
                                 y3="-0.647409"
                                 z3="-1.829535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a30"
                                 x3="4.003099"
                                 y3="-0.815923"
                                 z3="-2.691155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.900375"
                                 y3="-0.260275"
                                 z3="-2.151548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.605799"
                                 y3="-0.21625"
                                 z3="-0.225773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a33"
                                 x3="-5.525676"
                                 y3="-1.454538"
                                 z3="0.038339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.631158"
                                 y3="0.378265"
                                 z3="-0.687925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a35"
                                 x3="1.294712"
                                 y3="2.037219"
                                 z3="-0.502861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="1.902815"
                                 y3="2.545035"
                                 z3="0.593946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="1.093941"
                                 y3="2.831599"
                                 z3="-1.58369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="2.327456"
                                 y3="3.866063"
                                 z3="0.64363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.045341"
                                 y3="1.886594"
                                 z3="1.439809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="1.501948"
                                 y3="4.157629"
                                 z3="-1.596797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.603586"
                                 y3="2.37495"
                                 z3="-2.434248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="2.126674"
                                 y3="4.689134"
                                 z3="-0.466268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.806175"
                                 y3="4.232111"
                                 z3="1.543904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.324494"
                                 y3="4.755019"
                                 z3="-2.483209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.449589"
                                 y3="5.724277"
                                 z3="-0.450366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a46"
                                 x3="-0.095471"
                                 y3="-1.955041"
                                 z3="-0.841921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a47"
                                 x3="0.135093"
                                 y3="-2.920844"
                                 z3="0.078261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a48"
                                 x3="-0.792191"
                                 y3="-2.261958"
                                 z3="-1.965233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a49"
                                 x3="-0.330113"
                                 y3="-4.217349"
                                 z3="-0.091166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.695565"
                                 y3="-2.65023"
                                 z3="0.962063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="-1.279055"
                                 y3="-3.540973"
                                 z3="-2.194095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.944381"
                                 y3="-1.456983"
                                 z3="-2.673146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a53"
                                 x3="-1.050144"
                                 y3="-4.538016"
                                 z3="-1.243563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.125299"
                                 y3="-4.95424"
                                 z3="0.676084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.830208"
                                 y3="-3.739995"
                                 z3="-3.105486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.425118"
                                 y3="-5.543993"
                                 z3="-1.397127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a57"
                                 x3="-0.736991"
                                 y3="0.607387"
                                 z3="-1.699214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a1 a46" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a1 a57" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a37 a41" order="S"/>
                           <bond atomRefs2="a38 a42" order="S"/>
                           <bond atomRefs2="a38 a43" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a40 a44" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                           <bond atomRefs2="a46 a48" order="S"/>
                           <bond atomRefs2="a46 a47" order="S"/>
                           <bond atomRefs2="a47 a49" order="S"/>
                           <bond atomRefs2="a47 a50" order="S"/>
                           <bond atomRefs2="a48 a51" order="S"/>
                           <bond atomRefs2="a48 a52" order="S"/>
                           <bond atomRefs2="a49 a53" order="S"/>
                           <bond atomRefs2="a49 a54" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                           <bond atomRefs2="a51 a55" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 19 N 5 O 5 Ru 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">575.3893999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H9N3O4.2C5H5N.O.Ru/c21-16(22)14-8-2-6-12(19-14)10-4-1-5-11(18-10)13-7-3-9-15(20-13)17(23)24;2*1-2-4-6-5-3-1;;/h1-9H;2*1-5H;;/q-3;2*-1;;+5">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,6,22,13,12,4,21,5,20,11,10,2,19,3,18,32,29,27,26,28,33,34,30,31;42,38,40,36,37,35;53,49,51,47,48,46;57;1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22,23,24);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18-1,19.2,20-1,21.1,22.1,23.1,24-1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:57RuC3C3C3C3C3HHHC3C3C3C3C3HHHC3C3C3C3C3HHHN2NNC3O1OC3O1O1NC3C3C3HC3HC3HHHNC3C3C3HC3HC3HHHO1/rB:;;s2;s3;s4s5;s4;s5;s6;;s2;s10;s11;s12s13;s12;s13;s14;;s10;s18;s19;s20s21;s20;s21;s22;s2s3;s1s10s11;s1s18s19;s18;s29;s1s29;s3;s32;s32;s1;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;s1;s46;s46;s47;s47;s48;s48;s49s51;s49;s51;s53;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1366876 0.0880898 0.0770476</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">3-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">34.4671 4.5543 18.1220</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">39.2062</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-388.1082 -155.8884 -197.2657</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.0900 34.1763 -8.8274</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-141.0208 91.1990 49.8217 -15.0900 34.1763 -8.8274</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1370.1380 57.3271 180.8058 98.7136 112.3324 224.1420 -19.9784 -21.7604 -64.7867 -65.5942</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18249.1160 -4330.0393 -3157.5796 -807.5898 118.2163 408.4143 -46.4032 304.7182 -160.6192 -2774.1157 -2549.4453 -1443.0930 -103.8265 154.0533 67.4530</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C27H19N5O5Ru(3)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="3">
                        <atomArray>
                           <atom elementType="Ru"
                                 id="a1"
                                 x3="0.561051"
                                 y3="0.034317"
                                 z3="-0.606313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.383473"
                                 y3="0.923851"
                                 z3="0.919938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-4.404811"
                                 y3="0.599097"
                                 z3="-0.142579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.258336"
                                 y3="2.225725"
                                 z3="0.419781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.357427"
                                 y3="1.885505"
                                 z3="-0.694854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.273926"
                                 y3="2.713017"
                                 z3="-0.400662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-1.396813"
                                 y3="2.832356"
                                 z3="0.676569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-5.16335"
                                 y3="2.225851"
                                 z3="-1.333524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-3.221472"
                                 y3="3.719679"
                                 z3="-0.802597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.833828"
                                 y3="-0.290463"
                                 z3="2.360813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.365366"
                                 y3="0.388495"
                                 z3="1.872713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.52363"
                                 y3="-0.429245"
                                 z3="3.712384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.726182"
                                 y3="0.227902"
                                 z3="3.21665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.777159"
                                 y3="-0.18215"
                                 z3="4.145694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.288659"
                                 y3="-0.745243"
                                 z3="4.410467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.744355"
                                 y3="0.450068"
                                 z3="3.513072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.039954"
                                 y3="-0.299914"
                                 z3="5.1909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.35926"
                                 y3="-0.809633"
                                 z3="-0.210329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.17252"
                                 y3="-0.603084"
                                 z3="1.82182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.526429"
                                 y3="-1.173733"
                                 z3="0.452475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.314653"
                                 y3="-0.961615"
                                 z3="2.54922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.490935"
                                 y3="-1.24239"
                                 z3="1.851167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.427916"
                                 y3="-1.394756"
                                 z3="-0.106245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.293135"
                                 y3="-1.019322"
                                 z3="3.630464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.383803"
                                 y3="-1.518758"
                                 z3="2.400949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a26"
                                 x3="-3.436062"
                                 y3="0.128347"
                                 z3="0.669421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a27"
                                 x3="-0.111178"
                                 y3="0.110395"
                                 z3="1.441926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a28"
                                 x3="2.239834"
                                 y3="-0.533824"
                                 z3="0.479683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.184551"
                                 y3="-0.68916"
                                 z3="-1.703842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a30"
                                 x3="4.130732"
                                 y3="-0.921471"
                                 z3="-2.475782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a31"
                                 x3="1.991633"
                                 y3="-0.338998"
                                 z3="-2.108574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.587008"
                                 y3="-0.322774"
                                 z3="-0.438454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a33"
                                 x3="-5.601625"
                                 y3="-1.471302"
                                 z3="0.101757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.483515"
                                 y3="0.137317"
                                 z3="-1.21633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a35"
                                 x3="1.266124"
                                 y3="2.038475"
                                 z3="-0.578545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="1.536474"
                                 y3="2.742189"
                                 z3="0.54247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="1.456976"
                                 y3="2.626398"
                                 z3="-1.781847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="2.009393"
                                 y3="4.04942"
                                 z3="0.496941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.368379"
                                 y3="2.24429"
                                 z3="1.488726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="1.922466"
                                 y3="3.931224"
                                 z3="-1.900235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.22414"
                                 y3="2.023118"
                                 z3="-2.650461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="2.20652"
                                 y3="4.658702"
                                 z3="-0.742954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.212568"
                                 y3="4.57149"
                                 z3="1.424829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.056099"
                                 y3="4.359053"
                                 z3="-2.887136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.572157"
                                 y3="5.678053"
                                 z3="-0.805971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a46"
                                 x3="0.007387"
                                 y3="-2.02165"
                                 z3="-0.754337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a47"
                                 x3="-0.191066"
                                 y3="-2.85686"
                                 z3="0.288597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a48"
                                 x3="-0.126064"
                                 y3="-2.505963"
                                 z3="-2.011142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a49"
                                 x3="-0.522759"
                                 y3="-4.196004"
                                 z3="0.110503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.083958"
                                 y3="-2.443537"
                                 z3="1.282759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="-0.458341"
                                 y3="-3.832172"
                                 z3="-2.261565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.039325"
                                 y3="-1.798893"
                                 z3="-2.814386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a53"
                                 x3="-0.659119"
                                 y3="-4.697292"
                                 z3="-1.184305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.671586"
                                 y3="-4.823843"
                                 z3="0.981299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.554995"
                                 y3="-4.169944"
                                 z3="-3.286918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-0.917288"
                                 y3="-5.737749"
                                 z3="-1.350446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a57"
                                 x3="-0.812345"
                                 y3="0.495944"
                                 z3="-1.653822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a1 a46" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a57" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a37 a41" order="S"/>
                           <bond atomRefs2="a38 a42" order="S"/>
                           <bond atomRefs2="a38 a43" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a40 a44" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                           <bond atomRefs2="a46 a48" order="S"/>
                           <bond atomRefs2="a46 a47" order="S"/>
                           <bond atomRefs2="a47 a49" order="S"/>
                           <bond atomRefs2="a47 a50" order="S"/>
                           <bond atomRefs2="a48 a51" order="S"/>
                           <bond atomRefs2="a48 a52" order="S"/>
                           <bond atomRefs2="a49 a53" order="S"/>
                           <bond atomRefs2="a49 a54" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                           <bond atomRefs2="a51 a55" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 19 N 5 O 5 Ru 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">575.3893999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H9N3O4.2C5H5N.O.Ru/c21-16(22)14-8-2-6-12(19-14)10-4-1-5-11(18-10)13-7-3-9-15(20-13)17(23)24;2*1-2-4-6-5-3-1;;/h1-9H;2*1-5H;;/q-3;2*-1;;+5">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,6,22,13,12,4,21,5,20,11,10,2,19,3,18,32,29,27,26,28,33,34,30,31;42,38,40,36,37,35;53,49,51,47,48,46;57;1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22,23,24);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18-1,19.2,20-1,21.1,22.1,23.1,24-1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:57RuC3C3C3C3C3HHHC3C3C3C3C3HHHC3C3C3C3C3HHHN2NNC3O1OC3O1O1NC3C3C3HC3HC3HHHNC3C3C3HC3HC3HHHO1/rB:;;s2;s3;s4s5;s4;s5;s6;;s2;s10;s11;s12s13;s12;s13;s14;;s10;s18;s19;s20s21;s20;s21;s22;s2s3;s1s10s11;s1s18s19;s18;s29;s1s29;s3;s32;s32;s1;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;s1;s46;s46;s47;s47;s48;s48;s49s51;s49;s51;s53;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1334666 0.0876095 0.0770057</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="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= 698 699 700 702 706 MxSgAt= 57 MxSgA2= 57.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="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= 25200 NPrTT= 141451 LenC2= 19881 LenP2D= 61257.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 6 Len= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 682 RedAO= T EigKep= 1.75D-04 NBF= 682</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 682 1.00D-06 EigRej= -1.00D+00 NBFU= 682</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= 0 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= 682 684 686 691 694 MxSgAt= 57 MxSgA2= 57.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1780.03839354730</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1781.59652854712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.558134999813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.38125347876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.215275068354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.04552625543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.335727223333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1783.69763413941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-9.652107883976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1783.16906184324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.528572296161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1783.76938922915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.600327385901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.20471359444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.435324365295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.32950418385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124790589410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.33066332531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001159141456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.33375158618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003088260873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.33407648371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000324897531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.33411831399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041830282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.33412767941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009365416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.33413376813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006088719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.33413591941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002151283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.33413631955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000400136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.33413642530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.33413645505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.33413647016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.33413647383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.33413647459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.33413647473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.33413647480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.33413647485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.33413647481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</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">-1784.33413647</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">2.0109</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.711077524133e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.327907377398e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.209735375423e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=     1601210 IEndB=     1601210 NGot=  6710886400 MDV=  6709814315</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  6709814315 LenY=  6709289415</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0109</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="57">Ru C C C C C H H H C C C C C H H H C C C C C H H H N N N C O O C O O N C C C H C H C H H H N C C C H C H C H H H O</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="57">99 13 13 13 13 13 1 1 1 13 13 13 13 13 1 1 1 13 13 13 13 13 1 1 1 14 14 14 13 17 17 13 17 17 14 13 13 13 1 13 1 13 1 1 1 14 13 13 13 1 13 1 13 1 1 1 17</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="57">-0.00001 -0.00005 0.00023 -0.00005 -0.00019 0.00026 -0.00004 0.00002 -0.00001 -0.00256 0.00537 0.00061 0.00360 -0.00057 -0.00020 0.00026 0.00005 0.00524 0.00655 -0.00415 -0.00379 0.00532 0.00032 0.00041 -0.00061 -0.00032 0.02062 -0.02333 -0.00174 0.00109 0.00586 -0.00004 0.00001 0.00001 -0.00622 -0.00007 -0.00167 -0.00053 -0.00011 -0.00082 -0.00012 0.00026 -0.00007 0.00017 -0.00002 -0.00619 0.00004 -0.00177 -0.00049 -0.00010 -0.00092 -0.00011 0.00025 -0.00007 0.00022 0.00000 0.14886</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00110 -0.02864 0.12995 -0.02728 -0.10903 0.14347 -0.08719 0.03518 -0.02138 -1.43714 3.01626 0.34458 2.02221 -0.32305 -0.45763 0.57314 0.11704 2.94800 3.68285 -2.33467 -2.13226 2.99223 0.71606 0.91018 -1.36857 -0.05147 3.33081 -3.76908 -0.97530 -0.33097 -1.77516 -0.02236 -0.00293 -0.00286 -1.00454 -0.04043 -0.93989 -0.29732 -0.24572 -0.46038 -0.27254 0.14562 -0.16713 0.38418 -0.03545 -1.00000 0.02284 -0.99298 -0.27421 -0.23332 -0.51515 -0.24321 0.14091 -0.16198 0.48744 0.00928 -45.11937</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00039 -0.01022 0.04637 -0.00974 -0.03891 0.05119 -0.03111 0.01255 -0.00763 -0.51281 1.07628 0.12295 0.72157 -0.11527 -0.16329 0.20451 0.04176 1.05192 1.31413 -0.83307 -0.76084 1.06770 0.25551 0.32478 -0.48834 -0.01837 1.18852 -1.34490 -0.34801 -0.11810 -0.63342 -0.00798 -0.00105 -0.00102 -0.35844 -0.01443 -0.33538 -0.10609 -0.08768 -0.16427 -0.09725 0.05196 -0.05964 0.13708 -0.01265 -0.35683 0.00815 -0.35432 -0.09784 -0.08325 -0.18382 -0.08678 0.05028 -0.05780 0.17393 0.00331 -16.09971</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00037 -0.00955 0.04335 -0.00910 -0.03637 0.04786 -0.02908 0.01174 -0.00713 -0.47938 1.00612 0.11494 0.67454 -0.10776 -0.15265 0.19118 0.03904 0.98335 1.22847 -0.77876 -0.71124 0.99810 0.23885 0.30360 -0.45651 -0.01717 1.11104 -1.25723 -0.32533 -0.11040 -0.59213 -0.00746 -0.00098 -0.00095 -0.33508 -0.01349 -0.31352 -0.09918 -0.08196 -0.15357 -0.09091 0.04858 -0.05575 0.12815 -0.01182 -0.33356 0.00762 -0.33122 -0.09147 -0.07783 -0.17183 -0.08113 0.04700 -0.05403 0.16259 0.00309 -15.05020</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="57">0.125085 0.001759 0.005309 -0.000511 0.004921 0.003082 -0.004331 0.002950 0.000536 -0.004870 0.005387 -0.004754 -0.004664 -0.001001 -0.001410 0.000139 -0.000875 -0.000330 -0.014898 0.009399 0.007345 -0.011370 0.002574 0.000790 0.002283 0.005067 -0.019899 0.020063 0.014745 -0.006276 -0.062320 0.002887 0.002107 0.001799 0.000248 -0.002217 -0.009321 -0.000455 -0.001911 -0.000689 -0.004314 0.000550 -0.000539 -0.001530 -0.000629 -0.012009 -0.006045 -0.013687 -0.001929 -0.006154 -0.002175 -0.012608 -0.001685 -0.001560 -0.001273 -0.000986 -0.487319</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="57">-0.138556 -0.008776 -0.003481 -0.001298 -0.001665 0.000054 0.003906 -0.001110 0.002280 -0.011098 -0.011523 0.002685 -0.000554 -0.003493 -0.001510 -0.002048 -0.001176 0.019716 0.019066 -0.015278 -0.015854 0.028898 -0.001552 -0.001590 -0.000688 -0.003987 -0.026874 -0.040305 -0.009994 0.015117 -0.078008 -0.001507 -0.001102 -0.000955 0.005978 0.005135 0.008175 0.001864 0.000019 0.003261 0.011953 0.002461 0.001248 0.003449 0.001901 0.017843 0.010534 0.010523 0.004076 0.007665 0.003975 0.016821 0.004777 0.002840 0.002646 0.002266 0.826453</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="57">0.013470 0.007017 -0.001827 0.001810 -0.003256 -0.003137 0.000425 -0.001840 -0.002816 0.015968 0.006136 0.002069 0.005218 0.004494 0.002920 0.001908 0.002052 -0.019386 -0.004168 0.005879 0.008509 -0.017528 -0.001022 0.000800 -0.001595 -0.001080 0.046773 0.020242 -0.004751 -0.008840 0.140328 -0.001381 -0.001005 -0.000844 -0.006226 -0.002918 0.001146 -0.001410 0.001891 -0.002573 -0.007639 -0.003011 -0.000710 -0.001919 -0.001272 -0.005834 -0.004489 0.003163 -0.002146 -0.001511 -0.001800 -0.004213 -0.003093 -0.001280 -0.001374 -0.001280 -0.339134</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="57">-0.118047 -0.003564 -0.000975 -0.007601 -0.002737 -0.006704 -0.005188 -0.001855 -0.004486 -0.002391 0.000149 0.001620 0.002332 -0.000759 -0.000335 -0.000189 0.000005 0.005686 0.009540 -0.008196 -0.007576 0.012350 -0.001549 -0.001012 -0.001331 0.001671 0.006193 -0.021771 -0.007608 0.005838 0.000061 0.000514 0.001128 0.000059 0.016039 0.005831 0.010939 0.002530 0.005017 0.003219 0.014599 0.002733 0.001732 0.001815 0.001372 0.000184 0.002857 0.005755 0.000376 -0.000715 0.001669 0.005931 0.000251 0.000400 0.001994 0.000881 0.637215</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="57">0.155702 -0.009982 -0.003691 -0.007736 -0.001094 -0.003649 -0.003062 -0.000254 -0.000847 0.001959 -0.013188 0.001118 -0.004428 -0.001130 0.001223 -0.002650 -0.000599 0.000940 0.009043 0.001019 0.002944 0.003767 0.001077 0.001878 0.003199 -0.003763 -0.029724 0.008054 -0.007711 -0.008199 -0.056946 -0.000832 -0.001049 -0.000083 0.003874 0.002864 0.000179 0.001543 0.006399 -0.001155 -0.005294 0.001345 0.001059 -0.000352 0.000242 0.003016 -0.001069 0.005133 -0.000085 0.000765 -0.000103 0.006807 0.001235 -0.000118 0.001118 0.000114 -1.000939</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="57">-0.073523 0.002605 0.000710 0.007500 0.000200 0.002889 0.008407 0.000094 0.001046 -0.004401 -0.000186 0.001200 -0.001284 -0.001403 -0.001083 0.000010 -0.000463 0.003954 0.000408 -0.002831 -0.003278 0.003632 -0.000401 -0.000898 -0.000900 -0.001974 -0.009862 -0.009211 0.001711 0.004078 -0.002411 -0.000127 -0.000235 0.000300 0.000892 0.006683 -0.003268 0.002045 0.007217 -0.000897 -0.014763 0.000299 0.001714 -0.001718 0.000391 0.001259 -0.005111 0.001481 -0.001515 -0.008579 0.002157 0.017868 0.000087 -0.001359 0.002232 0.000131 0.532056</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">0.3037 0.9461 0.1121 -0.5471 0.0769 0.8335 0.78 -0.3145 0.541</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1852 -0.0955 0.2807</vector3>
                     <vector3 dictRef="g:coupling.mhz">4.537 2.341 -6.878</vector3>
                     <vector3 dictRef="g:coupling.g">1.619 0.835 -2.454</vector3>
                     <vector3 dictRef="g:coupling.ten">1.513 0.781 -2.294</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">0.3315 0.9421 0.0506 0.7204 -0.2874 0.6311 -0.6091 0.1728 0.774</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0099 -0.0056 0.0155</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.327 -0.747 2.074</vector3>
                     <vector3 dictRef="g:coupling.g">-0.474 -0.266 0.74</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.443 -0.249 0.692</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1345 0.8245 -0.5497 0.3834 0.5548 0.7383 0.9137 -0.1114 -0.3908</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.0032 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.509 -0.431 0.94</vector3>
                     <vector3 dictRef="g:coupling.g">-0.182 -0.154 0.335</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.17 -0.144 0.314</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6666 0.7443 -0.0412 0.4866 -0.3926 0.7804 -0.5647 0.5403 0.6239</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0085 -0.0068 0.0153</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.143 -0.911 2.054</vector3>
                     <vector3 dictRef="g:coupling.g">-0.408 -0.325 0.733</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.381 -0.304 0.685</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1847 0.177 0.9667 0.3032 0.9254 -0.2274 0.9348 -0.3351 -0.1173</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0026 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.46 -0.35 0.81</vector3>
                     <vector3 dictRef="g:coupling.g">-0.164 -0.125 0.289</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.153 -0.117 0.27</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">0.6334 0.773 0.0356 0.2358 -0.2366 0.9426 0.7371 -0.5886 -0.3322</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0048 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.712 -0.641 1.353</vector3>
                     <vector3 dictRef="g:coupling.g">-0.254 -0.229 0.483</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.237 -0.214 0.451</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6666 0.6205 -0.413 0.669 -0.2538 0.6986 -0.3287 0.742 0.5843</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0056 0.0128</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.875 -2.967 6.842</vector3>
                     <vector3 dictRef="g:coupling.g">-1.383 -1.059 2.442</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.293 -0.99 2.282</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1035 0.1329 0.9857 0.3496 0.9229 -0.1612 0.9312 -0.3613 -0.049</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0018 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.989 -0.976 1.965</vector3>
                     <vector3 dictRef="g:coupling.g">-0.353 -0.348 0.701</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.33 -0.326 0.656</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">0.7621 0.6429 -0.0767 0.1536 -0.0646 0.986 -0.6289 0.7632 0.148</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.003 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.688 -1.609 3.297</vector3>
                     <vector3 dictRef="g:coupling.g">-0.602 -0.574 1.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.563 -0.537 1.1</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2703 0.954 0.1295 0.9569 -0.2514 -0.1453 0.1061 -0.1632 0.9809</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0124 -0.0045 0.0169</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.66 -0.609 2.269</vector3>
                     <vector3 dictRef="g:coupling.g">-0.592 -0.217 0.81</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.554 -0.203 0.757</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0015 1.0 0.0094 0.7171 -0.0055 0.6969 -0.697 -0.0078 0.7171</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0115 -0.0074 0.019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.547 -0.997 2.544</vector3>
                     <vector3 dictRef="g:coupling.g">-0.552 -0.356 0.908</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.516 -0.333 0.848</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">0.9759 -0.1824 -0.12 -0.0147 -0.6035 0.7972 0.2179 0.7762 0.5916</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 0.0011 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.697 0.153 0.544</vector3>
                     <vector3 dictRef="g:coupling.g">-0.249 0.055 0.194</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.233 0.051 0.181</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9116 -0.2754 0.3052 0.1686 0.9276 0.3335 -0.3749 -0.2525 0.892</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0069 -6.0E-4 0.0074</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.919 -0.079 0.999</vector3>
                     <vector3 dictRef="g:coupling.g">-0.328 -0.028 0.356</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.307 -0.027 0.333</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">0.3057 0.9322 0.1939 0.9373 -0.3304 0.1111 -0.1676 -0.1478 0.9747</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -9.0E-4 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.541 -0.116 0.658</vector3>
                     <vector3 dictRef="g:coupling.g">-0.193 -0.042 0.235</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.181 -0.039 0.219</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5984 0.8007 0.0287 0.7612 -0.557 -0.3321 0.2499 -0.2205 0.9428</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0017 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.96 -0.906 1.866</vector3>
                     <vector3 dictRef="g:coupling.g">-0.343 -0.323 0.666</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.32 -0.302 0.622</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3303 0.919 0.2153 0.7408 -0.3938 0.5442 -0.5849 0.0202 0.8109</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0017 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.127 -0.911 2.038</vector3>
                     <vector3 dictRef="g:coupling.g">-0.402 -0.325 0.727</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.376 -0.304 0.68</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">0.2666 0.9468 0.1803 0.9453 -0.2933 0.1426 -0.1879 -0.1324 0.9732</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.674 -0.516 1.19</vector3>
                     <vector3 dictRef="g:coupling.g">-0.24 -0.184 0.425</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.225 -0.172 0.397</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0198 -0.0968 0.9951 0.9671 -0.2542 -0.0055 0.2535 0.9623 0.0986</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0198 -0.0018 0.0216</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.655 -0.246 2.901</vector3>
                     <vector3 dictRef="g:coupling.g">-0.948 -0.088 1.035</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.886 -0.082 0.968</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8727 -0.1998 -0.4455 0.4034 -0.219 0.8884 0.2751 0.9551 0.1105</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0217 -2.0E-4 0.0219</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.912 -0.022 2.934</vector3>
                     <vector3 dictRef="g:coupling.g">-1.039 -0.008 1.047</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.971 -0.007 0.979</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">0.2817 0.9542 0.1011 -0.291 -0.0155 0.9566 0.9143 -0.2989 0.2733</matrix>
                     <vector3 dictRef="g:coupling.au">-0.018 0.0056 0.0124</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.415 0.753 1.662</vector3>
                     <vector3 dictRef="g:coupling.g">-0.862 0.269 0.593</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.806 0.251 0.554</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2729 0.9581 0.0872 -0.6569 0.1194 0.7445 0.7029 -0.2604 0.6619</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0183 0.0054 0.0129</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.457 0.723 1.734</vector3>
                     <vector3 dictRef="g:coupling.g">-0.877 0.258 0.619</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.82 0.241 0.579</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">-0.4992 0.0626 0.8642 0.8216 -0.2827 0.495 0.2753 0.9572 0.0897</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0194 -0.0133 0.0328</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.609 -1.791 4.4</vector3>
                     <vector3 dictRef="g:coupling.g">-0.931 -0.639 1.57</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.87 -0.598 1.468</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3056 0.9509 0.0496 -0.2549 0.0315 0.9665 0.9174 -0.308 0.252</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0013 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.105 -0.704 1.809</vector3>
                     <vector3 dictRef="g:coupling.g">-0.394 -0.251 0.645</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.369 -0.235 0.603</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2573 0.9569 0.1349 -0.6846 0.082 0.7243 0.682 -0.2788 0.6761</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0011 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.061 -0.574 1.635</vector3>
                     <vector3 dictRef="g:coupling.g">-0.379 -0.205 0.583</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.354 -0.192 0.545</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">-0.4797 0.0552 0.8757 0.2814 0.955 0.0939 0.8311 -0.2914 0.4736</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0012 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.816 -0.623 2.44</vector3>
                     <vector3 dictRef="g:coupling.g">-0.648 -0.222 0.871</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.606 -0.208 0.814</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0312 0.8799 0.4741 0.4835 -0.4285 0.7633 0.8748 0.2054 -0.4388</matrix>
                     <vector3 dictRef="g:coupling.au">-0.005 -0.0024 0.0073</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.193 -0.091 0.283</vector3>
                     <vector3 dictRef="g:coupling.g">-0.069 -0.032 0.101</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.064 -0.03 0.095</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</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">0.8398 -0.4792 0.2554 0.4099 0.8679 0.2806 -0.3561 -0.131 0.9252</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0325 -0.0271 0.0596</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.252 -1.047 2.299</vector3>
                     <vector3 dictRef="g:coupling.g">-0.447 -0.373 0.82</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.418 -0.349 0.767</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2935 0.9513 0.0939 -0.5933 0.1043 0.7982 0.7496 -0.29 0.595</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0479 0.0131 0.0349</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.849 0.503 1.345</vector3>
                     <vector3 dictRef="g:coupling.g">-0.66 0.18 0.48</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.617 0.168 0.449</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2934 0.9522 0.0852 0.2732 -0.1689 0.947 0.9161 -0.2546 -0.3097</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0122 -0.0073 0.0195</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.635 -0.977 2.612</vector3>
                     <vector3 dictRef="g:coupling.g">-0.583 -0.349 0.932</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.545 -0.326 0.871</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">0.6514 -0.2089 0.7294 0.7274 -0.1016 -0.6787 0.2158 0.9727 0.0858</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0173 6.0E-4 0.0168</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.254 -0.04 -1.214</vector3>
                     <vector3 dictRef="g:coupling.g">0.447 -0.014 -0.433</vector3>
                     <vector3 dictRef="g:coupling.ten">0.418 -0.013 -0.405</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</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">0.4357 0.8916 0.1233 0.8637 -0.4527 0.2214 -0.2532 -0.0101 0.9674</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0783 -0.0769 0.1553</vector3>
                     <vector3 dictRef="g:coupling.mhz">5.667 5.568 -11.234</vector3>
                     <vector3 dictRef="g:coupling.g">2.022 1.987 -4.009</vector3>
                     <vector3 dictRef="g:coupling.ten">1.89 1.857 -3.747</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</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">0.0027 0.8443 0.5359 0.2166 -0.5237 0.8239 0.9762 0.1139 -0.1843</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.213 -0.204 0.417</vector3>
                     <vector3 dictRef="g:coupling.g">-0.076 -0.073 0.149</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.071 -0.068 0.139</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3781 0.8325 -0.4049 0.1123 0.4754 0.8726 0.9189 0.2844 -0.2732</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0013 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.109 0.092 -0.2</vector3>
                     <vector3 dictRef="g:coupling.g">0.039 0.033 -0.071</vector3>
                     <vector3 dictRef="g:coupling.ten">0.036 0.031 -0.067</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</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">-0.0327 0.7671 -0.6407 0.0109 0.6412 0.7673 0.9994 0.0181 -0.0293</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -6.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.087 0.043 -0.13</vector3>
                     <vector3 dictRef="g:coupling.g">0.031 0.015 -0.047</vector3>
                     <vector3 dictRef="g:coupling.ten">0.029 0.014 -0.044</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</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">0.7481 -0.5882 -0.3072 0.1604 -0.2889 0.9438 0.6439 0.7553 0.1218</matrix>
                     <vector3 dictRef="g:coupling.au">-0.014 -0.0058 0.0198</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.538 -0.225 0.763</vector3>
                     <vector3 dictRef="g:coupling.g">-0.192 -0.08 0.272</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.18 -0.075 0.255</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</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">0.1961 -0.5513 0.8109 0.8871 -0.2526 -0.3863 0.4178 0.7951 0.4395</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0068 -0.0051 0.0119</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.908 -0.688 1.596</vector3>
                     <vector3 dictRef="g:coupling.g">-0.324 -0.245 0.569</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.303 -0.229 0.532</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">0.8922 -0.4403 -0.1007 0.185 0.153 0.9708 0.412 0.8847 -0.2179</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0147 7.0E-4 0.0141</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.978 0.089 1.889</vector3>
                     <vector3 dictRef="g:coupling.g">-0.706 0.032 0.674</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.66 0.03 0.63</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4875 -0.1207 0.8647 0.7113 -0.6293 0.3131 0.5063 0.7678 0.3926</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.002 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.344 -0.27 0.614</vector3>
                     <vector3 dictRef="g:coupling.g">-0.123 -0.096 0.219</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.115 -0.09 0.205</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6548 -0.2676 0.7068 -0.5796 0.778 -0.2424 0.485 0.5685 0.6645</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0068 -0.006 0.0127</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.611 -3.184 6.795</vector3>
                     <vector3 dictRef="g:coupling.g">-1.289 -1.136 2.425</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.205 -1.062 2.267</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">0.5903 -0.1841 0.7859 0.6399 -0.4868 -0.5946 0.4921 0.8539 -0.1696</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0021 0.0053</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.433 -0.277 0.71</vector3>
                     <vector3 dictRef="g:coupling.g">-0.155 -0.099 0.254</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.145 -0.092 0.237</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">-0.3648 0.5701 0.7361 0.8218 -0.1745 0.5424 0.4377 0.8028 -0.4049</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0164 -0.0109 0.0274</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.777 -5.82 14.597</vector3>
                     <vector3 dictRef="g:coupling.g">-3.132 -2.077 5.209</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.928 -1.941 4.869</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3877 0.1311 0.9124 0.7077 -0.5919 0.3858 0.5906 0.7953 0.1367</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.001 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.475 -0.134 0.609</vector3>
                     <vector3 dictRef="g:coupling.g">-0.169 -0.048 0.217</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.158 -0.045 0.203</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3077 -0.3347 0.8907 0.8294 -0.5531 0.0787 0.4663 0.7629 0.4478</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0016 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.918 -0.85 1.768</vector3>
                     <vector3 dictRef="g:coupling.g">-0.327 -0.303 0.631</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.306 -0.284 0.59</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">-0.3661 0.3601 0.8581 0.8837 -0.1544 0.4418 0.2916 0.9201 -0.2617</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.002 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.328 -1.079 2.408</vector3>
                     <vector3 dictRef="g:coupling.g">-0.474 -0.385 0.859</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.443 -0.36 0.803</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">-0.4524 0.0838 0.8879 0.7969 -0.409 0.4446 0.4004 0.9087 0.1182</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.725 -0.639 1.364</vector3>
                     <vector3 dictRef="g:coupling.g">-0.259 -0.228 0.487</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.242 -0.213 0.455</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9255 0.0098 -0.3786 0.3785 -0.0548 0.924 0.0116 0.9985 0.0544</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0132 -0.0047 0.0179</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.511 -0.18 0.691</vector3>
                     <vector3 dictRef="g:coupling.g">-0.182 -0.064 0.247</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.17 -0.06 0.23</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</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">0.937 -0.0532 0.3453 -0.31 0.3292 0.8919 0.1612 0.9428 -0.2919</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0066 -0.006 0.0126</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.886 -0.806 1.691</vector3>
                     <vector3 dictRef="g:coupling.g">-0.316 -0.287 0.604</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.295 -0.269 0.564</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9519 -0.1922 -0.2384 0.1652 -0.3333 0.9282 0.2579 0.923 0.2855</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0161 0.0035 0.0126</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.165 0.476 1.689</vector3>
                     <vector3 dictRef="g:coupling.g">-0.773 0.17 0.603</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.722 0.159 0.564</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0032 0.2248 0.9744 0.9982 -0.0581 0.0167 0.0604 0.9727 -0.2242</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.002 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.335 -0.262 0.597</vector3>
                     <vector3 dictRef="g:coupling.g">-0.12 -0.094 0.213</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.112 -0.087 0.199</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4404 0.4419 0.7815 0.8963 0.2677 0.3537 -0.0529 0.8562 -0.514</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0068 -0.0061 0.0129</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.625 -3.236 6.861</vector3>
                     <vector3 dictRef="g:coupling.g">-1.293 -1.155 2.448</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.209 -1.079 2.289</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6911 -0.354 0.6302 -0.691 -0.0679 0.7197 0.212 0.9328 0.2915</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0019 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.419 -0.256 0.675</vector3>
                     <vector3 dictRef="g:coupling.g">-0.15 -0.091 0.241</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.14 -0.085 0.225</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">0.6901 0.2379 -0.6835 0.6948 -0.4822 0.5336 0.2026 0.8431 0.4981</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0173 -0.0115 0.0288</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.233 -6.134 15.367</vector3>
                     <vector3 dictRef="g:coupling.g">-3.295 -2.189 5.483</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.08 -2.046 5.126</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">-0.5028 0.0059 0.8644 0.8634 -0.0452 0.5025 0.042 0.999 0.0176</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.001 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.511 -0.131 0.643</vector3>
                     <vector3 dictRef="g:coupling.g">-0.182 -0.047 0.229</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.171 -0.044 0.214</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0251 0.2894 0.9569 0.996 -0.075 0.0488 0.0858 0.9543 -0.2864</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0016 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.901 -0.852 1.752</vector3>
                     <vector3 dictRef="g:coupling.g">-0.321 -0.304 0.625</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.3 -0.284 0.584</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">-0.4869 -0.1823 0.8542 0.7934 -0.5013 0.3452 0.3653 0.8458 0.3887</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.002 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.327 -1.092 2.419</vector3>
                     <vector3 dictRef="g:coupling.g">-0.474 -0.39 0.863</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.443 -0.364 0.807</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5213 0.0967 0.8479 0.817 -0.2303 0.5286 0.2464 0.9683 0.041</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0012 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.712 -0.619 1.331</vector3>
                     <vector3 dictRef="g:coupling.g">-0.254 -0.221 0.475</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.238 -0.207 0.444</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.35603876e+01 1.79181627e+00 7.12975638e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">44 6 6 6 6 6 1 1 1 6 6 6 6 6 1 1 1 6 6 6 6 6 1 1 1 7 7 7 6 8 8 6 8 8 7 6 6 6 1 6 1 6 1 1 1 7 6 6 6 1 6 1 6 1 1 1 8</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023055004 0.006990110 0.016124107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001168789 0.000115603 0.000407646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000698080 0.000737414 -0.000664794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001939241 0.000168359 -0.000046401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000657305 -0.001030424 0.000132051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001101140 0.000097856 0.000878520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000112233 -0.000262509 -0.000167904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000038992 0.000054867 -0.000070257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000076408 0.000133731 -0.000105465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006240847 0.002189024 -0.001776454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006261480 -0.002187997 0.002424183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001109890 -0.000408335 0.002088726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000501953 0.000372721 0.000914746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000707219 -0.000186685 0.000464867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000047907 -0.000049622 0.000413423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000207871 -0.000139645 0.000497363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000084277 -0.000095795 0.000117583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000616268 -0.000274102 0.001517530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002086614 -0.000412554 -0.000669680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000106556 -0.000049189 0.000560170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000380392 0.000084922 0.000402245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000473604 -0.000156748 -0.000109126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000196130 -0.000084382 0.000149737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000175026 -0.000093260 0.000203245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000138324 -0.000081599 0.000161011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000142700 0.000218928 -0.000546079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000460177 0.001217082 -0.000426910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000151465 -0.000058056 -0.000319562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032053693 0.009450974 -0.003225750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015700296 -0.003903551 -0.007828236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030883987 -0.008806622 -0.007894227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001131634 0.001086192 0.000232236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000398087 -0.000687962 0.000027650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000937900 -0.000151032 -0.000415398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001367680 -0.001718280 -0.003439793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002551229 0.000568066 -0.004932712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003693681 -0.000736890 0.004326156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000545028 0.002154317 -0.000194390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000228949 -0.000816612 -0.000058110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000121914 0.001923766 0.000479875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000028187 -0.000620699 0.000591000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000121631 0.000316944 0.000234741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000261946 0.000545994 0.000116798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000119637 0.000668914 -0.000015122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000202085 0.000184890 0.000028283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002201175 0.000705312 -0.003832644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002423482 0.002206100 -0.004564861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003455538 -0.002292587 0.003874085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001233153 -0.002142908 -0.000808505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000293838 0.000656545 -0.000003947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000975724 -0.001516308 0.000250705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000337708 0.000556538 0.000723915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000032948 -0.000473818 0.000433504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000145489 -0.000610901 -0.000025833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000293974 -0.000526568 -0.000171545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000031912 -0.000236387 -0.000087294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003130955 -0.002593142 0.003624898</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032053693</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004672716</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /ichec/packages/gaussian/09e01/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0109</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0109</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0109</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0111</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">-1784.34020019932</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.34020062423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000424903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.34020062380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.34020062727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.34020062940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.34020063054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.34020063060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.34020063066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.34020063065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-1784.34020063</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">2.0111</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.710971622572e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.324338778351e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.191829189722e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=     1601210 IEndB=     1601210 NGot=  6710886400 MDV=  6709814315</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  6709814315 LenY=  6709289415</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0111</scalar>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /ichec/packages/gaussian/09e01/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="57">Ru C C C C C H H H C C C C C H H H C C C C C H H H N N N C O O C O O N C C C H C H C H H H N C C C H C H C H H H O</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="57">99 13 13 13 13 13 1 1 1 13 13 13 13 13 1 1 1 13 13 13 13 13 1 1 1 14 14 14 13 17 17 13 17 17 14 13 13 13 1 13 1 13 1 1 1 14 13 13 13 1 13 1 13 1 1 1 17</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="57">-0.00001 -0.00025 0.00021 0.00005 -0.00020 0.00026 -0.00004 0.00002 -0.00002 -0.00189 0.00476 0.00046 0.00291 -0.00058 -0.00021 0.00017 0.00005 0.00499 0.00624 -0.00392 -0.00344 0.00486 0.00032 0.00035 -0.00056 -0.00026 0.01027 -0.02339 -0.00235 0.00162 0.01287 -0.00004 0.00001 0.00001 -0.00211 0.00001 -0.00051 -0.00097 -0.00015 -0.00059 -0.00026 0.00081 -0.00004 0.00008 -0.00011 -0.00111 -0.00009 -0.00072 -0.00087 -0.00013 -0.00055 -0.00024 0.00071 -0.00004 0.00008 -0.00010 0.14846</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00110 -0.13902 0.12062 0.02707 -0.11398 0.14876 -0.08922 0.03868 -0.03880 -1.06221 2.67337 0.25816 1.63761 -0.32513 -0.46077 0.37399 0.10797 2.80351 3.50883 -2.20324 -1.93417 2.73275 0.71709 0.77633 -1.24897 -0.04281 1.65935 -3.77916 -1.32294 -0.49110 -3.90052 -0.02050 -0.00341 -0.00152 -0.34054 0.00416 -0.28492 -0.54387 -0.34315 -0.33031 -0.57321 0.45762 -0.08406 0.18866 -0.24802 -0.17955 -0.05236 -0.40202 -0.48962 -0.29773 -0.30950 -0.53575 0.39635 -0.09206 0.18697 -0.22209 -44.99824</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00039 -0.04961 0.04304 0.00966 -0.04067 0.05308 -0.03184 0.01380 -0.01384 -0.37902 0.95392 0.09212 0.58434 -0.11602 -0.16442 0.13345 0.03853 1.00036 1.25204 -0.78617 -0.69016 0.97511 0.25587 0.27701 -0.44566 -0.01527 0.59210 -1.34850 -0.47206 -0.17524 -1.39180 -0.00731 -0.00122 -0.00054 -0.12151 0.00148 -0.10167 -0.19406 -0.12245 -0.11786 -0.20454 0.16329 -0.03000 0.06732 -0.08850 -0.06407 -0.01868 -0.14345 -0.17471 -0.10624 -0.11044 -0.19117 0.14143 -0.03285 0.06671 -0.07925 -16.05649</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00037 -0.04637 0.04024 0.00903 -0.03802 0.04962 -0.02976 0.01290 -0.01294 -0.35431 0.89174 0.08611 0.54625 -0.10845 -0.15370 0.12475 0.03601 0.93515 1.17042 -0.73492 -0.64517 0.91155 0.23919 0.25896 -0.41661 -0.01428 0.55350 -1.26059 -0.44128 -0.16381 -1.30107 -0.00684 -0.00114 -0.00051 -0.11359 0.00139 -0.09504 -0.18141 -0.11446 -0.11018 -0.19120 0.15265 -0.02804 0.06293 -0.08273 -0.05989 -0.01746 -0.13410 -0.16332 -0.09931 -0.10324 -0.17871 0.13221 -0.03071 0.06237 -0.07408 -15.00980</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="57">0.150554 0.002195 0.005993 -0.000246 0.005081 0.003027 -0.003514 0.003034 0.000552 -0.004839 0.004586 -0.004379 -0.004022 -0.000715 -0.001473 0.000092 -0.000825 0.000329 -0.014042 0.009058 0.006532 -0.010671 0.002537 0.000604 0.002008 0.005382 -0.012144 0.018604 0.014100 -0.001017 -0.047800 0.003146 0.002002 0.002070 -0.003128 0.001640 0.000979 -0.003087 -0.004443 -0.000623 0.000164 0.003647 -0.000933 -0.000859 -0.000485 -0.016782 -0.001198 -0.007214 -0.003568 -0.005375 -0.003738 -0.008934 0.001885 -0.001467 -0.002040 -0.001126 -0.541091</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="57">-0.140762 -0.008707 -0.003768 -0.000470 -0.001634 0.000178 0.003929 -0.001125 0.002154 -0.011716 -0.011288 0.002495 -0.000378 -0.004002 -0.001578 -0.001990 -0.001189 0.018289 0.017055 -0.014594 -0.014706 0.026725 -0.001600 -0.001650 -0.000796 -0.004207 -0.018905 -0.037671 -0.008958 0.013460 -0.082582 -0.001610 -0.001027 -0.001100 0.012741 0.004845 0.005193 0.003461 0.002190 0.002800 0.001518 0.001101 0.001800 0.002156 0.002054 0.027727 0.008196 0.011905 0.004461 0.004796 0.005705 0.008316 0.002486 0.002618 0.002948 0.002639 0.829497</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="57">-0.009792 0.006512 -0.002225 0.000716 -0.003446 -0.003205 -0.000415 -0.001909 -0.002706 0.016555 0.006702 0.001884 0.004400 0.004717 0.003051 0.001898 0.002014 -0.018619 -0.003013 0.005536 0.008174 -0.016054 -0.000937 0.001047 -0.001212 -0.001175 0.031049 0.019067 -0.005142 -0.012443 0.130382 -0.001535 -0.000975 -0.000970 -0.009613 -0.006485 -0.006172 -0.000374 0.002252 -0.002177 -0.001682 -0.004748 -0.000867 -0.001297 -0.001569 -0.010945 -0.006998 -0.004691 -0.000893 0.000579 -0.001967 0.000617 -0.004372 -0.001150 -0.000909 -0.001514 -0.288406</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="57">-0.100660 -0.003927 -0.001005 -0.007713 -0.002845 -0.006624 -0.004934 -0.001900 -0.004221 -0.001901 -0.001201 0.001477 0.001752 -0.000904 -0.000219 -0.000244 -0.000026 0.004268 0.008356 -0.007290 -0.006496 0.010848 -0.001404 -0.000834 -0.001083 0.001383 0.003053 -0.019434 -0.007130 0.004128 -0.007738 0.000626 0.001089 0.000068 0.020231 0.003406 0.009918 0.003087 0.003504 0.004840 0.010093 0.000324 0.001529 0.002263 0.001542 -0.000588 0.000532 -0.001209 0.001866 0.002132 -0.000338 -0.003621 -0.001076 0.000753 0.000457 0.000580 0.464451</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="57">0.164189 -0.010824 -0.003617 -0.007201 -0.000671 -0.003254 -0.002811 -0.000017 -0.000620 0.001754 -0.012325 0.000925 -0.004013 -0.001199 0.001105 -0.002617 -0.000614 0.000813 0.008743 0.001511 0.003213 0.003261 0.001208 0.001941 0.003194 -0.004453 -0.022212 0.007390 -0.006852 -0.006569 -0.087159 -0.000728 -0.000963 -0.000016 0.003376 0.003518 -0.007145 0.001273 0.004227 -0.000959 -0.007533 0.000819 0.000820 -0.000773 0.000114 0.000836 0.000023 -0.003330 0.000044 -0.001232 -0.000042 -0.000167 0.000793 -0.000185 0.000412 0.000086 -1.126534</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="57">-0.057504 0.003270 0.000644 0.007351 0.000070 0.002629 0.007403 0.000008 0.000756 -0.003014 0.001025 0.000877 -0.000453 -0.001133 -0.000832 0.000201 -0.000276 0.001958 -0.001339 -0.001799 -0.002260 0.001663 -0.000390 -0.000766 -0.000894 -0.001266 -0.001887 -0.006398 0.001848 0.002866 0.018565 -0.000122 -0.000133 0.000186 0.002903 0.005510 -0.004457 0.001933 0.008441 -0.001494 -0.011692 0.000050 0.001629 -0.001842 0.000132 -0.001479 -0.005265 0.008953 -0.001834 -0.008868 0.002452 0.014923 0.000041 -0.001486 0.002362 0.000202 0.402672</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">0.2606 0.9624 0.0771 -0.5097 0.0693 0.8576 0.82 -0.2628 0.5086</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1726 -0.112 0.2846</vector3>
                     <vector3 dictRef="g:coupling.mhz">4.23 2.745 -6.975</vector3>
                     <vector3 dictRef="g:coupling.g">1.509 0.979 -2.489</vector3>
                     <vector3 dictRef="g:coupling.ten">1.411 0.916 -2.327</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">0.3312 0.9431 0.0304 0.7041 -0.2685 0.6574 -0.6282 0.1964 0.7529</matrix>
                     <vector3 dictRef="g:coupling.au">-0.01 -0.0064 0.0164</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.339 -0.861 2.2</vector3>
                     <vector3 dictRef="g:coupling.g">-0.478 -0.307 0.785</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.447 -0.287 0.734</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.09 0.8669 -0.4903 0.357 0.4877 0.7967 0.9297 -0.1033 -0.3534</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0035 0.0075</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.541 -0.463 1.004</vector3>
                     <vector3 dictRef="g:coupling.g">-0.193 -0.165 0.358</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.18 -0.154 0.335</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6538 0.751 -0.0923 0.4948 -0.332 0.8031 -0.5725 0.5708 0.5886</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0081 -0.0068 0.0148</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.085 -0.907 1.992</vector3>
                     <vector3 dictRef="g:coupling.g">-0.387 -0.324 0.711</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.362 -0.303 0.665</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1283 0.1573 0.9792 0.3245 0.9263 -0.1913 0.9371 -0.3423 -0.0678</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0026 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.473 -0.355 0.828</vector3>
                     <vector3 dictRef="g:coupling.g">-0.169 -0.127 0.295</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.158 -0.118 0.276</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">0.6282 0.778 -6.0E-4 0.2398 -0.1929 0.9515 0.7402 -0.5979 -0.3077</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0046 0.0097</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.694 -0.612 1.306</vector3>
                     <vector3 dictRef="g:coupling.g">-0.248 -0.218 0.466</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.232 -0.204 0.436</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5771 0.6372 -0.5108 0.7377 -0.1385 0.6607 -0.3503 0.7581 0.55</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0065 -0.0051 0.0116</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.454 -2.724 6.178</vector3>
                     <vector3 dictRef="g:coupling.g">-1.232 -0.972 2.204</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.152 -0.909 2.061</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.005 -0.0221 0.9997 0.3618 0.932 0.0224 0.9322 -0.3618 -0.0033</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0019 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.018 -0.994 2.012</vector3>
                     <vector3 dictRef="g:coupling.g">-0.363 -0.355 0.718</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.34 -0.331 0.671</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">0.7672 0.6405 -0.0355 0.1006 -0.0655 0.9928 -0.6335 0.7652 0.1147</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0028 0.0058</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.57 -1.504 3.074</vector3>
                     <vector3 dictRef="g:coupling.g">-0.56 -0.537 1.097</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.524 -0.502 1.026</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2231 0.9709 0.0875 0.9707 -0.2131 -0.1107 0.0889 -0.1096 0.99</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0124 -0.0046 0.017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.667 -0.62 2.287</vector3>
                     <vector3 dictRef="g:coupling.g">-0.595 -0.221 0.816</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.556 -0.207 0.763</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0663 0.9977 -0.0114 0.7343 -0.0411 0.6775 -0.6755 0.0532 0.7354</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0114 -0.0067 0.0181</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.527 -0.901 2.429</vector3>
                     <vector3 dictRef="g:coupling.g">-0.545 -0.322 0.867</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.509 -0.301 0.81</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">0.9764 -0.1852 -0.1113 -0.014 -0.5684 0.8226 0.2157 0.8016 0.5576</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 0.0013 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.639 0.169 0.47</vector3>
                     <vector3 dictRef="g:coupling.g">-0.228 0.06 0.168</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.213 0.056 0.157</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.906 -0.2545 0.3381 0.1751 0.9528 0.248 -0.3853 -0.1655 0.9078</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -2.0E-4 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.807 -0.023 0.83</vector3>
                     <vector3 dictRef="g:coupling.g">-0.288 -0.008 0.296</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.269 -0.008 0.277</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">0.2786 0.948 0.1536 0.9421 -0.3008 0.1479 -0.1864 -0.1035 0.977</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -6.0E-4 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.597 -0.083 0.68</vector3>
                     <vector3 dictRef="g:coupling.g">-0.213 -0.029 0.243</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.199 -0.028 0.227</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7348 0.6763 -0.0519 -0.6406 0.7171 0.2745 0.2228 -0.1684 0.9602</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0017 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.935 -0.908 1.843</vector3>
                     <vector3 dictRef="g:coupling.g">-0.334 -0.324 0.658</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.312 -0.303 0.615</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2758 0.9517 0.1351 0.7663 -0.3025 0.5669 -0.5803 0.0528 0.8127</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0017 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.084 -0.932 2.017</vector3>
                     <vector3 dictRef="g:coupling.g">-0.387 -0.333 0.72</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.362 -0.311 0.673</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">0.2576 0.9575 0.13 0.9453 -0.2776 0.1713 -0.2001 -0.0788 0.9766</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.658 -0.496 1.154</vector3>
                     <vector3 dictRef="g:coupling.g">-0.235 -0.177 0.412</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.22 -0.165 0.385</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0316 -0.0492 0.9983 0.9748 -0.222 0.0199 0.2207 0.9738 0.0549</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0187 -6.0E-4 0.0194</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.515 -0.084 2.599</vector3>
                     <vector3 dictRef="g:coupling.g">-0.897 -0.03 0.927</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.839 -0.028 0.867</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8689 -0.209 -0.4487 0.4249 -0.1502 0.8927 0.2539 0.9663 0.0417</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0206 0.0014 0.0192</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.76 0.184 2.575</vector3>
                     <vector3 dictRef="g:coupling.g">-0.985 0.066 0.919</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.921 0.061 0.859</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">0.2682 0.9615 0.0595 -0.3064 0.0266 0.9515 0.9133 -0.2735 0.3017</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0167 0.005 0.0117</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.246 0.671 1.575</vector3>
                     <vector3 dictRef="g:coupling.g">-0.802 0.239 0.562</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.749 0.224 0.525</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.263 0.9633 0.0538 -0.687 0.1478 0.7115 0.6774 -0.2241 0.7006</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0166 0.0046 0.012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.228 0.618 1.611</vector3>
                     <vector3 dictRef="g:coupling.g">-0.795 0.22 0.575</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.743 0.206 0.537</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">-0.5262 0.0964 0.8449 0.8088 -0.2502 0.5323 0.2627 0.9634 0.0536</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0179 -0.0119 0.0298</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.401 -1.594 3.996</vector3>
                     <vector3 dictRef="g:coupling.g">-0.857 -0.569 1.426</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.801 -0.532 1.333</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2882 0.9573 0.0227 -0.2784 0.0611 0.9585 0.9162 -0.2826 0.2841</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0013 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.084 -0.701 1.785</vector3>
                     <vector3 dictRef="g:coupling.g">-0.387 -0.25 0.637</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.362 -0.234 0.595</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2535 0.9638 0.0825 0.7145 -0.129 -0.6876 0.6521 -0.2332 0.7213</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0011 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.032 -0.595 1.627</vector3>
                     <vector3 dictRef="g:coupling.g">-0.368 -0.212 0.581</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.344 -0.198 0.543</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">-0.5072 0.0901 0.8571 0.27 0.9611 0.0587 0.8184 -0.2611 0.5118</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0012 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.706 -0.616 2.322</vector3>
                     <vector3 dictRef="g:coupling.g">-0.609 -0.22 0.828</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.569 -0.205 0.774</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0475 0.9186 0.3924 0.4732 -0.3666 0.801 0.8797 0.1477 -0.4521</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0032 0.0079</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.18 -0.124 0.305</vector3>
                     <vector3 dictRef="g:coupling.g">-0.064 -0.044 0.109</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.06 -0.042 0.102</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</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">0.8101 -0.493 0.3174 0.4376 0.8686 0.2322 -0.3902 -0.0492 0.9194</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0227 -0.0179 0.0406</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.876 -0.689 1.565</vector3>
                     <vector3 dictRef="g:coupling.g">-0.312 -0.246 0.558</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.292 -0.23 0.522</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2892 0.9552 0.063 -0.5865 0.1247 0.8003 0.7566 -0.2684 0.5963</matrix>
                     <vector3 dictRef="g:coupling.au">-0.044 0.0127 0.0313</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.696 0.488 1.208</vector3>
                     <vector3 dictRef="g:coupling.g">-0.605 0.174 0.431</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.566 0.163 0.403</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2794 0.9599 0.0241 0.2721 -0.1032 0.9567 0.9208 -0.2607 -0.29</matrix>
                     <vector3 dictRef="g:coupling.au">-0.011 -0.0073 0.0183</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.474 -0.978 2.453</vector3>
                     <vector3 dictRef="g:coupling.g">-0.526 -0.349 0.875</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.492 -0.326 0.818</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">0.429 -0.1465 0.8914 0.8715 -0.1923 -0.451 0.2375 0.9703 0.0452</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0161 0.0015 0.0146</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.163 -0.106 -1.057</vector3>
                     <vector3 dictRef="g:coupling.g">0.415 -0.038 -0.377</vector3>
                     <vector3 dictRef="g:coupling.ten">0.388 -0.036 -0.352</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</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">0.1889 0.982 -0.0082 0.907 -0.1712 0.3848 -0.3764 0.0802 0.923</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0842 -0.0833 0.1675</vector3>
                     <vector3 dictRef="g:coupling.mhz">6.095 6.029 -12.123</vector3>
                     <vector3 dictRef="g:coupling.g">2.175 2.151 -4.326</vector3>
                     <vector3 dictRef="g:coupling.ten">2.033 2.011 -4.044</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</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">-0.053 0.904 0.4242 0.1895 -0.4079 0.8931 0.9804 0.1277 -0.1497</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0016 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.229 -0.219 0.448</vector3>
                     <vector3 dictRef="g:coupling.g">-0.082 -0.078 0.16</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.076 -0.073 0.149</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3826 0.7601 -0.5253 0.0464 0.5837 0.8107 0.9228 0.2858 -0.2586</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0011 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.107 0.081 -0.189</vector3>
                     <vector3 dictRef="g:coupling.g">0.038 0.029 -0.067</vector3>
                     <vector3 dictRef="g:coupling.ten">0.036 0.027 -0.063</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</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">-0.0196 0.8159 -0.5779 -0.0089 0.5778 0.8161 0.9998 0.0211 -0.0041</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -8.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.089 0.061 -0.15</vector3>
                     <vector3 dictRef="g:coupling.g">0.032 0.022 -0.053</vector3>
                     <vector3 dictRef="g:coupling.ten">0.03 0.02 -0.05</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</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">0.8242 -0.5429 -0.1608 0.0684 -0.1865 0.9801 0.5621 0.8188 0.1166</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0171 -0.0099 0.027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.66 -0.383 1.043</vector3>
                     <vector3 dictRef="g:coupling.g">-0.236 -0.137 0.372</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.22 -0.128 0.348</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</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">-0.2028 -0.3159 0.9269 0.8436 -0.537 0.0015 0.4972 0.7822 0.3754</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0091 -5.0E-4 0.0097</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.226 -0.07 1.296</vector3>
                     <vector3 dictRef="g:coupling.g">-0.437 -0.025 0.462</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.409 -0.023 0.432</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">0.6054 -0.1579 0.7801 -0.4959 0.6919 0.5248 0.6226 0.7046 -0.3405</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0108 -0.0053 0.0161</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.451 -0.711 2.162</vector3>
                     <vector3 dictRef="g:coupling.g">-0.518 -0.254 0.771</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.484 -0.237 0.721</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9328 -0.334 -0.1354 -0.003 -0.3829 0.9238 0.3604 0.8613 0.3581</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0044 -0.0012 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.587 -0.158 0.746</vector3>
                     <vector3 dictRef="g:coupling.g">-0.21 -0.056 0.266</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.196 -0.053 0.249</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.672 0.3533 -0.6508 0.6733 -0.6575 0.3382 0.3084 0.6655 0.6797</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0067 -0.0057 0.0124</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.572 -3.063 6.635</vector3>
                     <vector3 dictRef="g:coupling.g">-1.275 -1.093 2.368</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.192 -1.022 2.213</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">0.8104 -0.5837 -0.0508 0.1565 0.1321 0.9788 0.5646 0.8011 -0.1984</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0025 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.543 -0.34 0.883</vector3>
                     <vector3 dictRef="g:coupling.g">-0.194 -0.121 0.315</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.181 -0.113 0.295</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">-0.1689 0.7126 0.681 0.8247 -0.2762 0.4936 0.5398 0.645 -0.541</matrix>
                     <vector3 dictRef="g:coupling.au">-0.012 -0.0077 0.0198</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.428 -4.122 10.55</vector3>
                     <vector3 dictRef="g:coupling.g">-2.294 -1.471 3.765</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.144 -1.375 3.519</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.096 -0.0031 0.9954 -0.1217 0.9925 -0.0086 0.9879 0.1219 0.0957</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 0.0011 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.648 0.142 0.505</vector3>
                     <vector3 dictRef="g:coupling.g">-0.231 0.051 0.18</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.216 0.048 0.169</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6667 -0.0544 0.7433 0.641 -0.5507 0.5347 0.3802 0.833 0.402</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0016 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.919 -0.833 1.752</vector3>
                     <vector3 dictRef="g:coupling.g">-0.328 -0.297 0.625</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.307 -0.278 0.584</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">-0.5537 0.5489 0.6262 0.7109 -0.0799 0.6987 0.4335 0.8321 -0.346</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0019 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.189 -0.999 2.188</vector3>
                     <vector3 dictRef="g:coupling.g">-0.424 -0.356 0.781</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.397 -0.333 0.73</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">-0.1306 0.0195 0.9912 0.8948 -0.4282 0.1263 0.4269 0.9035 0.0385</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0012 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.844 -0.644 1.488</vector3>
                     <vector3 dictRef="g:coupling.g">-0.301 -0.23 0.531</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.281 -0.215 0.496</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9905 0.0085 -0.1369 0.1365 0.04 0.9898 -0.0139 0.9992 -0.0384</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0169 -0.0109 0.0278</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.652 -0.42 1.072</vector3>
                     <vector3 dictRef="g:coupling.g">-0.233 -0.15 0.382</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.217 -0.14 0.358</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</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">-0.0243 0.2989 0.954 0.9987 -0.036 0.0367 0.0453 0.9536 -0.2977</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0086 -0.0012 0.0099</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.161 -0.163 1.324</vector3>
                     <vector3 dictRef="g:coupling.g">-0.414 -0.058 0.472</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.387 -0.054 0.442</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6233 -0.2594 0.7377 0.7749 0.332 -0.5379 -0.1054 0.9069 0.408</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0107 -0.0054 0.0161</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.43 -0.727 2.157</vector3>
                     <vector3 dictRef="g:coupling.g">-0.51 -0.26 0.77</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.477 -0.243 0.719</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9575 -0.2433 -0.1546 0.2123 0.2322 0.9492 0.195 0.9418 -0.274</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0013 0.0054</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.543 -0.179 0.722</vector3>
                     <vector3 dictRef="g:coupling.g">-0.194 -0.064 0.258</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.181 -0.06 0.241</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3762 0.6127 0.695 0.9162 0.1344 0.3774 0.1379 0.7788 -0.612</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0066 -0.0056 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.506 -2.972 6.478</vector3>
                     <vector3 dictRef="g:coupling.g">-1.251 -1.06 2.312</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.17 -0.991 2.161</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9982 0.0459 -0.0395 0.0508 -0.2784 0.9591 -0.033 0.9594 0.2802</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.0027 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.503 -0.36 0.863</vector3>
                     <vector3 dictRef="g:coupling.g">-0.18 -0.128 0.308</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.168 -0.12 0.288</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">-0.554 -0.5492 0.6256 0.8262 -0.2709 0.4939 -0.1018 0.7906 0.6039</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0123 -0.0078 0.0202</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.581 -4.187 10.768</vector3>
                     <vector3 dictRef="g:coupling.g">-2.348 -1.494 3.842</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.195 -1.396 3.592</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">-0.1279 -0.0256 0.9915 0.7764 0.6195 0.1161 -0.6172 0.7846 -0.0594</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 0.0011 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.6 0.154 0.447</vector3>
                     <vector3 dictRef="g:coupling.g">-0.214 0.055 0.159</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.2 0.051 0.149</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5176 0.3571 0.7775 0.8403 0.0409 0.5406 0.1613 0.9332 -0.3213</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0015 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.912 -0.827 1.739</vector3>
                     <vector3 dictRef="g:coupling.g">-0.326 -0.295 0.621</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.304 -0.276 0.58</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">0.7665 0.2089 -0.6073 0.6351 -0.3868 0.6686 0.0952 0.8982 0.4292</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0019 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.196 -1.005 2.201</vector3>
                     <vector3 dictRef="g:coupling.g">-0.427 -0.359 0.785</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.399 -0.335 0.734</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1735 -0.0236 0.9846 0.9735 -0.1557 0.1678 0.1493 0.9875 0.05</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0012 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.818 -0.642 1.46</vector3>
                     <vector3 dictRef="g:coupling.g">-0.292 -0.229 0.521</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.273 -0.214 0.487</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT210545.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-21T01:47:34.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">3-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.31137680e+01 2.52853406e+00 7.63798581e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">33.3319 6.4269 19.4138</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">39.1052</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-396.6609 -154.2024 -191.3995</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-17.0903 17.5033 -7.1457</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-149.2400 93.2186 56.0214 -17.0903 17.5033 -7.1457</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1274.0905 42.8110 180.9153 96.5786 187.5425 287.6351 22.0081 -16.1474 -73.9731 -67.3425</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18016.9013 -4335.5173 -3172.2542 -1032.3932 -207.2066 428.9586 25.8648 173.0496 -114.9587 -2825.4793 -2711.0254 -1424.9097 -195.6024 49.7096 71.7345</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="547">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="547">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="547">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="547">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="137">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
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                        id="a53"
                        x3="-0.8527747"
                        y3="-4.60441326"
                        z3="-1.39328321"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.74114014"
                        y3="-4.85418153"
                        z3="0.75873089"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.86096686"
                        y3="-3.95974508"
                        z3="-3.46554168"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-1.14164959"
                        y3="-5.62906171"
                        z3="-1.60173069"/>
                  <atom elementType="O"
                        id="a57"
                        x3="-0.92593873"
                        y3="0.60903223"
                        z3="-1.56138879"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a46" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a57" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">575.3893999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H9N3O4.2C5H5N.O.Ru/c21-16(22)14-8-2-6-12(19-14)10-4-1-5-11(18-10)13-7-3-9-15(20-13)17(23)24;2*1-2-4-6-5-3-1;;/h1-9H;2*1-5H;;/q-3;2*-1;;+5">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,6,22,13,12,4,21,5,20,11,10,2,19,3,18,32,29,27,26,28,33,34,30,31;42,38,40,36,37,35;53,49,51,47,48,46;57;1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22,23,24);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18-1,19.2,20-1,21.1,22.1,23.1,24-1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:57RuC3C3C3C3C3HHHC3C3C3C3C3HHHC3C3C3C3C3HHHN2NNC3O1OC3O1O1NC3C3C3HC3HC3HHHNC3C3C3HC3HC3HHHO1/rB:;;s2;s3;s4s5;s4;s5;s6;;s2;s10;s11;s12s13;s12;s13;s14;;s10;s18;s19;s20s21;s20;s21;s22;s2s3;s1s10s11;s1s18s19;s18;s29;s1s29;s3;s32;s32;s1;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;s1;s46;s46;s47;s47;s48;s48;s49s51;s49;s51;s53;s1;/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 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-R1I0N12</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">COULTERG</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">tpssh-Ru-13-O-LSb. Has opt coords. Trying Ru(IV)</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G09RevE.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C27H19N5O5Ru)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UTPSSh</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">Gen</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">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">UTPSSh/ChkBas</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="3">
               <atomArray>
                  <atom elementType="Ru"
                        id="a1"
                        x3="0.561051"
                        y3="0.034317"
                        z3="-0.606313">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.383473"
                        y3="0.923851"
                        z3="0.919938">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="-4.404811"
                        y3="0.599097"
                        z3="-0.142579">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.258336"
                        y3="2.225725"
                        z3="0.419781">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.357427"
                        y3="1.885505"
                        z3="-0.694854">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.273926"
                        y3="2.713017"
                        z3="-0.400662">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.396813"
                        y3="2.832356"
                        z3="0.676569">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="-5.16335"
                        y3="2.225851"
                        z3="-1.333524">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="-3.221472"
                        y3="3.719679"
                        z3="-0.802597">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a10"
                        x3="0.833828"
                        y3="-0.290463"
                        z3="2.360813">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.365366"
                        y3="0.388495"
                        z3="1.872713">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a12"
                        x3="0.52363"
                        y3="-0.429245"
                        z3="3.712384">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.726182"
                        y3="0.227902"
                        z3="3.21665">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.777159"
                        y3="-0.18215"
                        z3="4.145694">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a15"
                        x3="1.288659"
                        y3="-0.745243"
                        z3="4.410467">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.744355"
                        y3="0.450068"
                        z3="3.513072">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.039954"
                        y3="-0.299914"
                        z3="5.1909">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a18"
                        x3="3.35926"
                        y3="-0.809633"
                        z3="-0.210329">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a19"
                        x3="2.17252"
                        y3="-0.603084"
                        z3="1.82182">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a20"
                        x3="4.526429"
                        y3="-1.173733"
                        z3="0.452475">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a21"
                        x3="3.314653"
                        y3="-0.961615"
                        z3="2.54922">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a22"
                        x3="4.490935"
                        y3="-1.24239"
                        z3="1.851167">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a23"
                        x3="5.427916"
                        y3="-1.394756"
                        z3="-0.106245">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="3.293135"
                        y3="-1.019322"
                        z3="3.630464">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="5.383803"
                        y3="-1.518758"
                        z3="2.400949">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a26"
                        x3="-3.436062"
                        y3="0.128347"
                        z3="0.669421">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a27"
                        x3="-0.111178"
                        y3="0.110395"
                        z3="1.441926">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a28"
                        x3="2.239834"
                        y3="-0.533824"
                        z3="0.479683">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a29"
                        x3="3.184551"
                        y3="-0.68916"
                        z3="-1.703842">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a30"
                        x3="4.130732"
                        y3="-0.921471"
                        z3="-2.475782">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a31"
                        x3="1.991633"
                        y3="-0.338998"
                        z3="-2.108574">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.587008"
                        y3="-0.322774"
                        z3="-0.438454">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a33"
                        x3="-5.601625"
                        y3="-1.471302"
                        z3="0.101757">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a34"
                        x3="-6.483515"
                        y3="0.137317"
                        z3="-1.21633">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a35"
                        x3="1.266124"
                        y3="2.038475"
                        z3="-0.578545">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a36"
                        x3="1.536474"
                        y3="2.742189"
                        z3="0.54247">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a37"
                        x3="1.456976"
                        y3="2.626398"
                        z3="-1.781847">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a38"
                        x3="2.009393"
                        y3="4.04942"
                        z3="0.496941">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="1.368379"
                        y3="2.24429"
                        z3="1.488726">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a40"
                        x3="1.922466"
                        y3="3.931224"
                        z3="-1.900235">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="1.22414"
                        y3="2.023118"
                        z3="-2.650461">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a42"
                        x3="2.20652"
                        y3="4.658702"
                        z3="-0.742954">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="2.212568"
                        y3="4.57149"
                        z3="1.424829">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="2.056099"
                        y3="4.359053"
                        z3="-2.887136">
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                     </property>
                  </atom>
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                        id="a45"
                        x3="2.572157"
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                        z3="-0.805971">
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                  </atom>
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                        id="a46"
                        x3="0.007387"
                        y3="-2.02165"
                        z3="-0.754337">
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                  </atom>
                  <atom elementType="C"
                        id="a47"
                        x3="-0.191066"
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                        z3="0.288597">
                     <property dictRef="g:atomicType">
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                  </atom>
                  <atom elementType="C"
                        id="a48"
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                        z3="-2.011142">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a49"
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                     </property>
                  </atom>
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                        id="a50"
                        x3="-0.083958"
                        y3="-2.443537"
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                  </atom>
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                        id="a51"
                        x3="-0.458341"
                        y3="-3.832172"
                        z3="-2.261565">
                     <property dictRef="g:atomicType">
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                  </atom>
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                        id="a52"
                        x3="0.039325"
                        y3="-1.798893"
                        z3="-2.814386">
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                     </property>
                  </atom>
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                        id="a53"
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                  </atom>
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                        id="a54"
                        x3="-0.671586"
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                  </atom>
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                        id="a55"
                        x3="-0.554995"
                        y3="-4.169944"
                        z3="-3.286918">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="-0.917288"
                        y3="-5.737749"
                        z3="-1.350446">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a57"
                        x3="-0.812345"
                        y3="0.495944"
                        z3="-1.653822">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a46" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a57" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
               </bondArray>
               <formula concise="C 27 H 19 N 5 O 5 Ru 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">575.3893999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H9N3O4.2C5H5N.O.Ru/c21-16(22)14-8-2-6-12(19-14)10-4-1-5-11(18-10)13-7-3-9-15(20-13)17(23)24;2*1-2-4-6-5-3-1;;/h1-9H;2*1-5H;;/q-3;2*-1;;+5">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,6,22,13,12,4,21,5,20,11,10,2,19,3,18,32,29,27,26,28,33,34,30,31;42,38,40,36,37,35;53,49,51,47,48,46;57;1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22,23,24);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18-1,19.2,20-1,21.1,22.1,23.1,24-1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:57RuC3C3C3C3C3HHHC3C3C3C3C3HHHC3C3C3C3C3HHHN2NNC3O1OC3O1O1NC3C3C3HC3HC3HHHNC3C3C3HC3HC3HHHO1/rB:;;s2;s3;s4s5;s4;s5;s6;;s2;s10;s11;s12s13;s12;s13;s14;;s10;s18;s19;s20s21;s20;s21;s22;s2s3;s1s10s11;s1s18s19;s18;s29;s1s29;s3;s32;s32;s1;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;s1;s46;s46;s47;s47;s48;s48;s49s51;s49;s51;s53;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">tpssh-Ru-13-O-LSb. Has opt coords. Trying Ru(IV)</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">102 12 12 12 12 12 1 1 1 12 12 12 12 12 1 1 1 12 12 12 12 12 1 1 1 14 14 14 12 16 16 12 16 16 14 12 12 12 1 12 1 12 1 1 1 14 12 12 12 1 12 1 12 1 1 1 16</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">101.9037000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">0 0 0 0 0 0 1 1 1 0 0 0 0 0 1 1 1 0 0 0 0 0 1 1 1 2 2 2 0 0 0 0 0 0 2 0 0 0 1 0 1 0 1 1 1 2 0 0 0 1 0 1 0 1 1 1 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">-221.7600000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -4.5500000 -4.5500000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -5.6000000 -5.6000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /ichec/packages/gaussian/09e01/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "tpssh-Ru-13-O-LSb.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 10 10 10 11 11 12 12 13 13 14 18 18 18 19 19 20 20 21 21 22 29 29 32 32 35 35 36 36 37 37 38 38 40 40 42 46 46 47 47 48 48 49 49 51 51 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">27 28 31 35 46 57 4 11 26 5 26 32 6 7 6 8 9 12 19 27 13 27 14 15 14 16 17 20 28 29 21 28 22 23 22 24 25 30 31 33 34 36 37 38 39 40 41 42 43 42 44 45 47 48 49 50 51 52 53 54 53 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">2.1571 2.0786 2.1078 2.1247 2.1344 1.7879 1.4002 1.4936 1.343 1.4007 1.3489 1.5281 1.3936 1.0845 1.3947 1.0832 1.0852 1.3936 1.4766 1.3777 1.4008 1.355 1.3931 1.0828 1.3899 1.0835 1.0842 1.3907 1.3436 1.5085 1.4008 1.3456 1.4008 1.0834 1.3963 1.083 1.0844 1.243 1.3075 1.2693 1.273 1.3509 1.3528 1.3909 1.0824 1.3904 1.0829 1.3955 1.0839 1.3961 1.0839 1.0848 1.3508 1.3535 1.3911 1.082 1.3899 1.0828 1.3951 1.0838 1.3961 1.0839 1.0848</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">27 27 27 27 27 28 28 28 31 31 31 35 46 4 4 11 5 5 26 2 2 6 3 3 6 4 4 5 12 12 19 2 2 13 10 10 14 11 11 14 12 12 13 20 20 28 10 10 21 18 18 22 19 19 22 20 20 21 2 1 1 10 1 1 18 18 18 30 1 3 3 33 1 1 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 47 46 46 49 46 46 51 47 47 53 48 48 53 49 49 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 27 27 27 28 28 28 29 29 29 31 32 32 32 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 46 46 46 47 47 47 48 48 48 49 49 49 51 51 51 53 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">28 31 35 46 57 31 35 46 35 46 57 57 57 11 26 26 26 32 32 6 7 7 6 8 8 5 9 9 19 27 27 13 27 27 14 15 15 14 16 16 13 17 17 28 29 29 21 28 28 22 23 23 22 24 24 21 25 25 3 10 11 11 18 19 19 30 31 31 29 33 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 47 48 48 49 50 50 51 52 52 53 54 54 53 55 55 51 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">76.4219 153.4474 93.3099 91.0879 107.9286 77.0438 89.0247 88.9946 87.2001 87.4796 98.599 91.0899 90.505 120.0119 123.6523 116.1634 122.2465 120.2568 117.4938 118.052 120.4296 121.5161 119.2087 119.7273 121.0613 118.8727 120.4772 120.65 122.3246 121.5428 116.1043 118.5241 120.1124 121.3278 119.4592 119.8047 120.7259 119.9497 118.7534 121.2828 118.8128 120.4587 120.7264 120.5442 126.1533 113.3007 127.1464 113.4868 119.3627 117.8672 120.3958 121.7371 118.6029 121.0569 120.3401 120.7069 119.8587 119.4343 117.9356 114.1605 126.6978 118.8541 117.4317 119.6558 122.9111 120.7809 115.6919 123.526 116.4912 118.1894 116.4313 125.3793 124.653 116.4316 118.9142 122.0369 117.049 120.9141 122.0608 116.1703 121.7688 119.1736 119.2358 121.5902 119.1123 119.2886 121.5991 118.7015 120.6305 120.6679 125.462 115.7638 118.7639 122.101 117.302 120.5968 122.1601 116.1103 121.7295 119.211 119.1799 121.6089 119.1171 119.2815 121.6014 118.6465 120.6652 120.6883</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A109 A110 A111 A112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">28 35 28 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">1 1 1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">57 46 57 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">184.3505</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">184.3979</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.4144</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">183.103</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="177">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="177">28 28 31 31 35 35 46 46 57 57 27 27 31 31 35 35 46 46 27 28 35 46 57 27 27 28 28 31 31 57 57 36 36 37 37 27 27 28 28 31 31 57 57 11 11 26 26 4 4 26 26 4 11 26 26 32 32 5 32 5 5 26 26 2 2 7 7 3 3 8 8 19 19 27 27 12 12 27 27 12 12 19 19 2 2 27 27 2 2 13 13 10 10 15 15 11 11 16 16 28 28 29 29 20 20 29 29 20 20 28 28 10 10 28 28 10 10 21 21 18 18 23 23 19 19 24 24 18 30 1 1 37 37 1 1 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44 1 1 48 48 1 1 47 47 46 46 50 50 46 46 52 52 47 47 54 54 48 48 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="177">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 35 35 35 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 46 46 46 46 46 46 46 46 47 47 47 47 48 48 48 48 49 49 49 49 51 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="177">27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 31 31 31 31 31 35 35 35 35 35 35 35 35 46 46 46 46 46 46 46 46 46 46 46 46 4 4 4 4 11 11 11 11 26 26 5 5 5 5 26 26 32 32 32 32 6 6 6 6 6 6 6 6 12 12 12 12 19 19 19 19 27 27 27 27 13 13 13 13 27 27 27 27 14 14 14 14 14 14 14 14 20 20 20 20 28 28 28 28 29 29 29 29 21 21 21 21 28 28 28 28 22 22 22 22 22 22 22 22 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42 47 47 47 47 48 48 48 48 49 49 49 49 51 51 51 51 53 53 53 53 53 53 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="177">10 11 10 11 10 11 10 11 10 11 18 19 18 19 18 19 18 19 29 29 29 29 29 36 37 36 37 36 37 36 37 47 48 47 48 47 48 47 48 47 48 47 48 6 7 6 7 13 27 13 27 3 3 6 8 6 8 2 2 33 34 33 34 5 9 5 9 4 9 4 9 14 15 14 15 21 28 21 28 1 11 1 11 14 16 14 16 1 10 1 10 13 17 13 17 12 17 12 17 22 23 22 23 1 19 1 19 30 31 30 31 22 24 22 24 1 18 1 18 21 25 21 25 20 25 20 25 1 1 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45 49 50 49 50 51 52 51 52 53 54 53 54 53 55 53 55 51 56 51 56 49 56 49 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="177">-2.7166 -176.4363 -0.5517 -174.2713 -90.911 95.3694 85.986 -87.7336 176.869 3.1493 -179.2282 0.3534 1.7647 -178.6537 -85.5864 93.9951 89.4095 -91.0089 -3.8795 -1.7201 87.9226 -91.2678 178.6024 18.9379 -161.457 -57.4007 122.2044 -134.4758 45.1293 126.9672 -53.4277 -0.4486 -176.6395 176.5483 0.3574 -19.399 161.7946 56.9986 -121.8078 134.073 -44.7334 -127.3417 53.8518 -176.0969 3.3564 -1.0564 178.3969 107.87 -69.9835 -67.531 114.6154 2.0862 177.3017 0.0688 -179.3392 179.4299 0.0219 -1.5669 179.0553 -178.7539 1.2098 0.6369 -179.3993 -0.517 179.4482 -179.964 0.0011 0.9772 -178.9879 -179.623 0.4119 -176.7759 2.0677 1.2162 -179.9403 -5.4658 173.7861 176.4398 -4.3083 -173.5158 0.7367 4.5948 178.8473 -175.6757 2.9771 2.1506 -179.1966 -11.1681 175.3754 171.0397 -2.4167 -1.4712 179.0577 179.6961 0.225 -0.1492 179.3204 -178.7672 0.7024 0.0523 -179.9457 -179.4402 0.5618 178.8922 -0.6747 -1.554 178.8791 -0.0465 179.5764 -179.5706 0.0523 178.9439 -1.2035 -0.2689 179.5838 1.9077 -178.5347 -178.7766 0.781 0.4316 -179.7325 -179.5704 0.2655 -0.3248 179.8387 179.8215 -0.0151 1.4409 -178.9477 179.343 -0.6991 -0.253 179.7049 -179.6218 0.5144 0.0071 -179.8567 0.2883 -179.9269 -179.668 0.1168 0.1963 -179.8048 -179.9475 0.0514 -0.0762 179.8494 -179.8557 0.0699 -0.1552 179.9192 179.8459 -0.0797 -178.5492 1.5736 0.2246 -179.6527 178.8127 -1.3035 -0.0783 179.8055 -0.1477 -179.9835 179.7255 -0.1102 -0.1406 179.8803 179.9821 0.0029 -0.0755 -179.9892 179.7561 -0.1576 0.2129 -179.8734 -179.8084 0.1052</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="177">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Red2BG is reusing G-inverse.</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="165">0.00108 0.00181 0.00313 0.00338 0.00479 0.00556 0.00584 0.00610 0.00804 0.00979 0.01159 0.01403 0.01440 0.01521 0.01563 0.01578 0.01615 0.01646 0.01673 0.01726 0.01764 0.01928 0.01994 0.02042 0.02115 0.02134 0.02181 0.02336 0.02341 0.02350 0.02383 0.02431 0.02453 0.02454 0.02476 0.02496 0.02628 0.02654 0.02659 0.02677 0.02693 0.02747 0.02771 0.02870 0.02928 0.02950 0.02966 0.03005 0.03126 0.03218 0.03405 0.03841 0.04768 0.05419 0.05880 0.06524 0.07455 0.08140 0.08984 0.10126 0.10285 0.10455 0.10482 0.10585 0.10794 0.11219 0.11360 0.11370 0.11436 0.11468 0.11590 0.12013 0.12143 0.12173 0.12179 0.12235 0.12314 0.12657 0.12708 0.12952 0.13249 0.13354 0.14855 0.15895 0.17073 0.17563 0.17963 0.18476 0.18700 0.18779 0.19060 0.19085 0.19111 0.19267 0.19452 0.20015 0.20202 0.20306 0.20414 0.20539 0.20632 0.21059 0.21391 0.21795 0.22305 0.24475 0.26052 0.27529 0.27810 0.28808 0.29716 0.29872 0.30360 0.30415 0.31454 0.34034 0.34798 0.35276 0.36521 0.36639 0.36681 0.36830 0.36844 0.36881 0.36903 0.36947 0.36964 0.36992 0.37003 0.37058 0.37174 0.37207 0.37268 0.37346 0.37438 0.37717 0.37830 0.39425 0.41250 0.42042 0.42513 0.42538 0.42698 0.42986 0.43150 0.43989 0.44764 0.46190 0.46246 0.46862 0.47804 0.47908 0.47982 0.48112 0.48602 0.49274 0.49371 0.49802 0.51131 0.51956 0.53139 0.53159 0.53619 0.69370 0.72722</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 62.54 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">0.00024530 0.00000002</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="352">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 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 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</array>
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                     </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">0.000015 0.000002 0.001215 0.000245</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">-1.124086e-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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 10 10 10 11 11 12 12 13 13 14 18 18 18 19 19 20 20 21 21 22 29 29 32 32 35 35 36 36 37 37 38 38 40 40 42 46 46 47 47 48 48 49 49 51 51 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">27 28 31 35 46 57 4 11 26 5 26 32 6 7 6 8 9 12 19 27 13 27 14 15 14 16 17 20 28 29 21 28 22 23 22 24 25 30 31 33 34 36 37 38 39 40 41 42 43 42 44 45 47 48 49 50 51 52 53 54 53 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">2.1571 2.0786 2.1078 2.1247 2.1344 1.7879 1.4002 1.4936 1.343 1.4007 1.3489 1.5281 1.3936 1.0845 1.3947 1.0832 1.0852 1.3936 1.4766 1.3777 1.4008 1.355 1.3931 1.0828 1.3899 1.0835 1.0842 1.3907 1.3436 1.5085 1.4008 1.3456 1.4008 1.0834 1.3963 1.083 1.0844 1.243 1.3075 1.2693 1.273 1.3509 1.3528 1.3909 1.0824 1.3904 1.0829 1.3955 1.0839 1.3961 1.0839 1.0848 1.3508 1.3535 1.3911 1.082 1.3899 1.0828 1.3951 1.0838 1.3961 1.0839 1.0848</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">27 27 27 27 27 28 28 28 31 31 31 35 46 4 4 11 5 5 26 2 2 6 3 3 6 4 4 5 12 12 19 2 2 13 10 10 14 11 11 14 12 12 13 20 20 28 10 10 21 18 18 22 19 19 22 20 20 21 2 1 1 10 1 1 18 18 18 30 1 3 3 33 1 1 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 47 46 46 49 46 46 51 47 47 53 48 48 53 49 49 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 27 27 27 28 28 28 29 29 29 31 32 32 32 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 46 46 46 47 47 47 48 48 48 49 49 49 51 51 51 53 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">28 31 35 46 57 31 35 46 35 46 57 57 57 11 26 26 26 32 32 6 7 7 6 8 8 5 9 9 19 27 27 13 27 27 14 15 15 14 16 16 13 17 17 28 29 29 21 28 28 22 23 23 22 24 24 21 25 25 3 10 11 11 18 19 19 30 31 31 29 33 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 47 48 48 49 50 50 51 52 52 53 54 54 53 55 55 51 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">76.4219 153.4474 93.3099 91.0879 107.9286 77.0438 89.0247 88.9946 87.2001 87.4796 98.599 91.0899 90.505 120.0119 123.6523 116.1634 122.2465 120.2568 117.4938 118.052 120.4296 121.5161 119.2087 119.7273 121.0613 118.8727 120.4772 120.65 122.3246 121.5428 116.1043 118.5241 120.1124 121.3278 119.4592 119.8047 120.7259 119.9497 118.7534 121.2828 118.8128 120.4587 120.7264 120.5442 126.1533 113.3007 127.1464 113.4868 119.3627 117.8672 120.3958 121.7371 118.6029 121.0569 120.3401 120.7069 119.8587 119.4343 117.9356 114.1605 126.6978 118.8541 117.4317 119.6558 122.9111 120.7809 115.6919 123.526 116.4912 118.1894 116.4313 125.3793 124.653 116.4316 118.9142 122.0369 117.049 120.9141 122.0608 116.1703 121.7688 119.1736 119.2358 121.5902 119.1123 119.2886 121.5991 118.7015 120.6305 120.6679 125.462 115.7638 118.7639 122.101 117.302 120.5968 122.1601 116.1103 121.7295 119.211 119.1799 121.6089 119.1171 119.2815 121.6014 118.6465 120.6652 120.6883</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A109 A110 A111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">28 35 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">1 1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">57 46 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">184.3505</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">184.3979</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.4144</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="176">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="176">28 28 31 31 35 35 46 46 57 57 27 27 31 31 35 35 46 46 27 28 35 46 57 27 27 28 28 31 31 57 57 36 36 37 37 27 27 28 28 31 31 57 57 11 11 26 26 4 4 26 26 4 11 26 26 32 32 5 32 5 5 26 26 2 2 7 7 3 3 8 8 19 19 27 27 12 12 27 27 12 12 19 19 2 2 27 27 2 2 13 13 10 10 15 15 11 11 16 16 28 28 29 29 20 20 29 29 20 20 28 28 10 10 28 28 10 10 21 21 18 18 23 23 19 19 24 24 18 30 1 1 37 37 1 1 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44 1 1 48 48 1 1 47 47 46 46 50 50 46 46 52 52 47 47 54 54 48 48 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="176">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 35 35 35 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 46 46 46 46 46 46 46 46 47 47 47 47 48 48 48 48 49 49 49 49 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="176">27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 31 31 31 31 31 35 35 35 35 35 35 35 35 46 46 46 46 46 46 46 46 46 46 46 46 4 4 4 4 11 11 11 11 26 26 5 5 5 5 26 26 32 32 32 32 6 6 6 6 6 6 6 6 12 12 12 12 19 19 19 19 27 27 27 27 13 13 13 13 27 27 27 27 14 14 14 14 14 14 14 14 20 20 20 20 28 28 28 28 29 29 29 29 21 21 21 21 28 28 28 28 22 22 22 22 22 22 22 22 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42 47 47 47 47 48 48 48 48 49 49 49 49 51 51 51 51 53 53 53 53 53 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="176">10 11 10 11 10 11 10 11 10 11 18 19 18 19 18 19 18 19 29 29 29 29 29 36 37 36 37 36 37 36 37 47 48 47 48 47 48 47 48 47 48 47 48 6 7 6 7 13 27 13 27 3 3 6 8 6 8 2 2 33 34 33 34 5 9 5 9 4 9 4 9 14 15 14 15 21 28 21 28 1 11 1 11 14 16 14 16 1 10 1 10 13 17 13 17 12 17 12 17 22 23 22 23 1 19 1 19 30 31 30 31 22 24 22 24 1 18 1 18 21 25 21 25 20 25 20 25 1 1 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45 49 50 49 50 51 52 51 52 53 54 53 54 53 55 53 55 51 56 51 56 49 56 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="176">-2.7166 -176.4363 -0.5517 -174.2713 -90.911 95.3694 85.986 -87.7336 176.869 3.1493 -179.2282 0.3534 1.7647 -178.6537 -85.5864 93.9951 89.4095 -91.0089 -3.8795 -1.7201 87.9226 -91.2678 178.6024 18.9379 -161.457 -57.4007 122.2044 -134.4758 45.1293 126.9672 -53.4277 -0.4486 -176.6395 176.5483 0.3574 -19.399 161.7946 56.9986 -121.8078 134.073 -44.7334 -127.3417 53.8518 -176.0969 3.3564 -1.0564 178.3969 107.87 -69.9835 -67.531 114.6154 2.0862 177.3017 0.0688 -179.3392 179.4299 0.0219 -1.5669 179.0553 -178.7539 1.2098 0.6369 -179.3993 -0.517 179.4482 -179.964 0.0011 0.9772 -178.9879 -179.623 0.4119 -176.7759 2.0677 1.2162 -179.9403 -5.4658 173.7861 176.4398 -4.3083 -173.5158 0.7367 4.5948 178.8473 -175.6757 2.9771 2.1506 -179.1966 -11.1681 175.3754 171.0397 -2.4167 -1.4712 179.0577 179.6961 0.225 -0.1492 179.3204 -178.7672 0.7024 0.0523 -179.9457 -179.4402 0.5618 178.8922 -0.6747 -1.554 178.8791 -0.0465 179.5764 -179.5706 0.0523 178.9439 -1.2035 -0.2689 179.5838 1.9077 -178.5347 -178.7766 0.781 0.4316 -179.7325 -179.5704 0.2655 -0.3248 179.8387 179.8215 -0.0151 1.4409 -178.9477 179.343 -0.6991 -0.253 179.7049 -179.6218 0.5144 0.0071 -179.8567 0.2883 -179.9269 -179.668 0.1168 0.1963 -179.8048 -179.9475 0.0514 -0.0762 179.8494 -179.8557 0.0699 -0.1552 179.9192 179.8459 -0.0797 -178.5492 1.5736 0.2246 -179.6527 178.8127 -1.3035 -0.0783 179.8055 -0.1477 -179.9835 179.7255 -0.1102 -0.1406 179.8803 179.9821 0.0029 -0.0755 -179.9892 179.7561 -0.1576 0.2129 -179.8734 -179.8084</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="176">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </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.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</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">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C27H19N5O5Ru(3)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1334666 0.0876095 0.0770057</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= 25200 NPrTT= 141451 LenC2= 19881 LenP2D= 61257.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 6 Len= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 682 RedAO= T EigKep= 1.75D-04 NBF= 682</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 682 1.00D-06 EigRej= -1.00D+00 NBFU= 682</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= 0 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= 682 684 686 691 694 MxSgAt= 57 MxSgA2= 57.</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">-1784.34020063064</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1784.34020063</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">2.0111</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.710971624974e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.324338778385e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.191829187662e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=     1601210 IEndB=     1601210 NGot=  6710886400 MDV=  6709814315</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  6709814315 LenY=  6709289415</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0111</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 centers per pass.</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=1111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778)</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="5">MDV= 6710884462 using IRadAn= 2.</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="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</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="10">IRaf= 660000000 NMat= 174 IRICut= 435 DoRegI=T DoRafI=T ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</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 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 1.49D-13 1.00D-09 XBig12= 1.48D+03 9.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 1.49D-13 1.00D-09 XBig12= 5.93D+02 4.42D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 1.49D-13 1.00D-09 XBig12= 1.83D+01 5.83D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 1.49D-13 1.00D-09 XBig12= 4.54D-01 9.27D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 4 Test12= 1.49D-13 1.00D-09 XBig12= 2.20D-03 5.08D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 5 Test12= 1.49D-13 1.00D-09 XBig12= 1.29D-05 2.99D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 6 Test12= 1.49D-13 1.00D-09 XBig12= 4.87D-08 1.14D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 7 Test12= 1.49D-13 1.00D-09 XBig12= 1.85D-10 8.31D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 8 Test12= 1.49D-13 1.00D-09 XBig12= 7.98D-13 5.01D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 9 Test12= 1.49D-13 1.00D-09 XBig12= 1.27D-14 6.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 10 Test12= 1.49D-13 1.00D-09 XBig12= 1.21D-15 1.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1177 with 174 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 612.62 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">652.031 -7.534 544.140 31.036 -42.050 641.679</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">742.209 -17.660 611.079 43.988 -58.478 766.960</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="57">Ru C C C C C H H H C C C C C H H H C C C C C H H H N N N C O O C O O N C C C H C H C H H H N C C C H C H C H H H O</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="57">99 13 13 13 13 13 1 1 1 13 13 13 13 13 1 1 1 13 13 13 13 13 1 1 1 14 14 14 13 17 17 13 17 17 14 13 13 13 1 13 1 13 1 1 1 14 13 13 13 1 13 1 13 1 1 1 17</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="57">-0.00001 -0.00025 0.00021 0.00005 -0.00020 0.00026 -0.00004 0.00002 -0.00002 -0.00189 0.00476 0.00046 0.00291 -0.00058 -0.00021 0.00017 0.00005 0.00499 0.00624 -0.00392 -0.00344 0.00486 0.00032 0.00035 -0.00056 -0.00026 0.01027 -0.02339 -0.00235 0.00162 0.01287 -0.00004 0.00001 0.00001 -0.00211 0.00001 -0.00051 -0.00097 -0.00015 -0.00059 -0.00026 0.00081 -0.00004 0.00008 -0.00011 -0.00111 -0.00009 -0.00072 -0.00087 -0.00013 -0.00055 -0.00024 0.00071 -0.00004 0.00008 -0.00010 0.14846</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00110 -0.13901 0.12063 0.02706 -0.11398 0.14876 -0.08922 0.03868 -0.03880 -1.06223 2.67334 0.25818 1.63764 -0.32516 -0.46079 0.37397 0.10798 2.80351 3.50884 -2.20324 -1.93418 2.73275 0.71709 0.77633 -1.24897 -0.04281 1.65936 -3.77916 -1.32294 -0.49110 -3.90051 -0.02050 -0.00341 -0.00152 -0.34054 0.00416 -0.28491 -0.54387 -0.34315 -0.33031 -0.57321 0.45763 -0.08406 0.18866 -0.24803 -0.17956 -0.05233 -0.40200 -0.48964 -0.29774 -0.30952 -0.53576 0.39637 -0.09205 0.18698 -0.22210 -44.99823</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00039 -0.04960 0.04304 0.00966 -0.04067 0.05308 -0.03184 0.01380 -0.01384 -0.37903 0.95391 0.09213 0.58435 -0.11603 -0.16442 0.13344 0.03853 1.00036 1.25204 -0.78617 -0.69016 0.97511 0.25587 0.27702 -0.44566 -0.01528 0.59210 -1.34850 -0.47206 -0.17524 -1.39180 -0.00731 -0.00122 -0.00054 -0.12151 0.00149 -0.10166 -0.19407 -0.12245 -0.11786 -0.20454 0.16329 -0.02999 0.06732 -0.08850 -0.06407 -0.01867 -0.14344 -0.17471 -0.10624 -0.11045 -0.19117 0.14144 -0.03284 0.06672 -0.07925 -16.05649</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00037 -0.04637 0.04024 0.00903 -0.03802 0.04962 -0.02976 0.01290 -0.01294 -0.35432 0.89173 0.08612 0.54626 -0.10846 -0.15370 0.12474 0.03602 0.93515 1.17042 -0.73492 -0.64517 0.91155 0.23919 0.25896 -0.41661 -0.01428 0.55350 -1.26059 -0.44129 -0.16381 -1.30107 -0.00684 -0.00114 -0.00051 -0.11359 0.00139 -0.09504 -0.18142 -0.11446 -0.11018 -0.19120 0.15265 -0.02804 0.06293 -0.08273 -0.05989 -0.01746 -0.13409 -0.16333 -0.09931 -0.10325 -0.17871 0.13222 -0.03070 0.06237 -0.07408 -15.00980</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="57">0.150554 0.002195 0.005993 -0.000246 0.005081 0.003027 -0.003514 0.003034 0.000552 -0.004839 0.004586 -0.004379 -0.004022 -0.000715 -0.001473 0.000092 -0.000825 0.000329 -0.014042 0.009058 0.006532 -0.010671 0.002537 0.000604 0.002008 0.005382 -0.012144 0.018604 0.014100 -0.001017 -0.047800 0.003146 0.002002 0.002070 -0.003128 0.001640 0.000979 -0.003087 -0.004443 -0.000623 0.000164 0.003647 -0.000933 -0.000859 -0.000485 -0.016782 -0.001198 -0.007214 -0.003568 -0.005375 -0.003738 -0.008934 0.001886 -0.001467 -0.002040 -0.001126 -0.541091</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="57">-0.140762 -0.008707 -0.003768 -0.000470 -0.001634 0.000178 0.003929 -0.001125 0.002154 -0.011716 -0.011289 0.002495 -0.000378 -0.004002 -0.001578 -0.001990 -0.001189 0.018289 0.017055 -0.014594 -0.014706 0.026725 -0.001600 -0.001650 -0.000796 -0.004207 -0.018904 -0.037671 -0.008958 0.013461 -0.082582 -0.001610 -0.001027 -0.001100 0.012741 0.004845 0.005193 0.003461 0.002190 0.002800 0.001518 0.001101 0.001800 0.002156 0.002054 0.027727 0.008196 0.011905 0.004461 0.004796 0.005705 0.008316 0.002486 0.002618 0.002948 0.002639 0.829496</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="57">-0.009793 0.006512 -0.002225 0.000716 -0.003446 -0.003205 -0.000415 -0.001909 -0.002706 0.016555 0.006702 0.001884 0.004400 0.004718 0.003051 0.001898 0.002014 -0.018619 -0.003013 0.005536 0.008174 -0.016054 -0.000937 0.001047 -0.001212 -0.001175 0.031049 0.019067 -0.005142 -0.012443 0.130382 -0.001535 -0.000975 -0.000970 -0.009613 -0.006485 -0.006172 -0.000374 0.002252 -0.002177 -0.001682 -0.004748 -0.000867 -0.001297 -0.001569 -0.010945 -0.006998 -0.004691 -0.000893 0.000579 -0.001967 0.000617 -0.004372 -0.001150 -0.000909 -0.001514 -0.288405</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="57">-0.100660 -0.003927 -0.001005 -0.007713 -0.002845 -0.006624 -0.004934 -0.001900 -0.004221 -0.001901 -0.001201 0.001477 0.001752 -0.000904 -0.000219 -0.000244 -0.000026 0.004268 0.008356 -0.007290 -0.006496 0.010848 -0.001404 -0.000834 -0.001083 0.001383 0.003053 -0.019434 -0.007130 0.004128 -0.007738 0.000626 0.001089 0.000068 0.020231 0.003406 0.009918 0.003087 0.003504 0.004840 0.010093 0.000324 0.001529 0.002263 0.001542 -0.000588 0.000532 -0.001209 0.001866 0.002132 -0.000338 -0.003621 -0.001076 0.000753 0.000457 0.000580 0.464449</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="57">0.164189 -0.010824 -0.003617 -0.007201 -0.000670 -0.003254 -0.002811 -0.000017 -0.000620 0.001754 -0.012325 0.000925 -0.004013 -0.001199 0.001105 -0.002617 -0.000614 0.000813 0.008743 0.001511 0.003213 0.003261 0.001208 0.001941 0.003194 -0.004453 -0.022212 0.007390 -0.006852 -0.006569 -0.087159 -0.000728 -0.000963 -0.000016 0.003376 0.003518 -0.007145 0.001273 0.004227 -0.000959 -0.007533 0.000819 0.000820 -0.000773 0.000114 0.000836 0.000023 -0.003330 0.000044 -0.001232 -0.000042 -0.000167 0.000793 -0.000185 0.000412 0.000086 -1.126535</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="57">-0.057504 0.003270 0.000644 0.007351 0.000070 0.002629 0.007403 0.000008 0.000756 -0.003014 0.001025 0.000877 -0.000453 -0.001133 -0.000832 0.000201 -0.000276 0.001958 -0.001339 -0.001800 -0.002260 0.001663 -0.000390 -0.000766 -0.000894 -0.001266 -0.001887 -0.006398 0.001848 0.002866 0.018565 -0.000122 -0.000133 0.000186 0.002903 0.005510 -0.004457 0.001933 0.008441 -0.001494 -0.011692 0.000050 0.001629 -0.001842 0.000132 -0.001479 -0.005265 0.008953 -0.001834 -0.008868 0.002452 0.014923 0.000041 -0.001486 0.002362 0.000202 0.402673</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">0.2606 0.9624 0.0771 -0.5097 0.0693 0.8576 0.82 -0.2628 0.5086</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1726 -0.112 0.2846</vector3>
                     <vector3 dictRef="g:coupling.mhz">4.23 2.745 -6.975</vector3>
                     <vector3 dictRef="g:coupling.g">1.509 0.979 -2.489</vector3>
                     <vector3 dictRef="g:coupling.ten">1.411 0.916 -2.327</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">0.3312 0.9431 0.0304 0.7041 -0.2685 0.6574 -0.6282 0.1964 0.7529</matrix>
                     <vector3 dictRef="g:coupling.au">-0.01 -0.0064 0.0164</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.339 -0.861 2.2</vector3>
                     <vector3 dictRef="g:coupling.g">-0.478 -0.307 0.785</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.447 -0.287 0.734</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.09 0.8669 -0.4903 0.357 0.4877 0.7967 0.9297 -0.1033 -0.3534</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0035 0.0075</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.541 -0.463 1.004</vector3>
                     <vector3 dictRef="g:coupling.g">-0.193 -0.165 0.358</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.18 -0.154 0.335</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6538 0.751 -0.0923 0.4948 -0.332 0.8031 -0.5725 0.5708 0.5886</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0081 -0.0068 0.0148</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.085 -0.907 1.992</vector3>
                     <vector3 dictRef="g:coupling.g">-0.387 -0.324 0.711</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.362 -0.303 0.665</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1283 0.1573 0.9792 0.3245 0.9263 -0.1913 0.9371 -0.3423 -0.0678</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0026 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.473 -0.355 0.828</vector3>
                     <vector3 dictRef="g:coupling.g">-0.169 -0.127 0.295</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.158 -0.118 0.276</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">0.6282 0.778 -6.0E-4 0.2398 -0.1929 0.9515 0.7402 -0.5979 -0.3077</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0046 0.0097</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.694 -0.612 1.306</vector3>
                     <vector3 dictRef="g:coupling.g">-0.248 -0.218 0.466</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.232 -0.204 0.436</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5771 0.6372 -0.5108 0.7377 -0.1385 0.6607 -0.3503 0.7581 0.55</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0065 -0.0051 0.0116</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.454 -2.724 6.178</vector3>
                     <vector3 dictRef="g:coupling.g">-1.232 -0.972 2.204</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.152 -0.909 2.061</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.005 -0.0221 0.9997 0.3618 0.932 0.0224 0.9322 -0.3618 -0.0033</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0019 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.018 -0.994 2.012</vector3>
                     <vector3 dictRef="g:coupling.g">-0.363 -0.355 0.718</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.34 -0.331 0.671</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">0.7672 0.6405 -0.0355 0.1006 -0.0655 0.9928 -0.6335 0.7652 0.1147</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0028 0.0058</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.57 -1.504 3.074</vector3>
                     <vector3 dictRef="g:coupling.g">-0.56 -0.537 1.097</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.524 -0.502 1.026</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2231 0.9709 0.0875 0.9707 -0.2131 -0.1107 0.0889 -0.1096 0.99</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0124 -0.0046 0.017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.667 -0.62 2.287</vector3>
                     <vector3 dictRef="g:coupling.g">-0.595 -0.221 0.816</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.556 -0.207 0.763</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0663 0.9977 -0.0113 0.7343 -0.0411 0.6775 -0.6755 0.0532 0.7354</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0114 -0.0067 0.0181</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.527 -0.901 2.429</vector3>
                     <vector3 dictRef="g:coupling.g">-0.545 -0.322 0.867</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.509 -0.301 0.81</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">0.9764 -0.1852 -0.1113 -0.014 -0.5684 0.8226 0.2157 0.8016 0.5576</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 0.0013 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.639 0.169 0.47</vector3>
                     <vector3 dictRef="g:coupling.g">-0.228 0.06 0.168</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.213 0.056 0.157</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.906 -0.2545 0.3381 0.1751 0.9528 0.248 -0.3853 -0.1655 0.9078</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -2.0E-4 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.807 -0.023 0.83</vector3>
                     <vector3 dictRef="g:coupling.g">-0.288 -0.008 0.296</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.269 -0.008 0.277</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">0.2786 0.948 0.1536 0.9421 -0.3008 0.1479 -0.1864 -0.1035 0.977</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -6.0E-4 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.597 -0.082 0.68</vector3>
                     <vector3 dictRef="g:coupling.g">-0.213 -0.029 0.243</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.199 -0.028 0.227</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7349 0.6762 -0.0519 -0.6406 0.7172 0.2745 0.2228 -0.1684 0.9602</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0017 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.935 -0.908 1.843</vector3>
                     <vector3 dictRef="g:coupling.g">-0.334 -0.324 0.658</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.312 -0.303 0.615</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2758 0.9517 0.1351 0.7663 -0.3025 0.5669 -0.5803 0.0528 0.8127</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0017 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.084 -0.932 2.017</vector3>
                     <vector3 dictRef="g:coupling.g">-0.387 -0.333 0.72</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.362 -0.311 0.673</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">0.2576 0.9575 0.13 0.9453 -0.2776 0.1713 -0.2001 -0.0788 0.9766</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.658 -0.496 1.154</vector3>
                     <vector3 dictRef="g:coupling.g">-0.235 -0.177 0.412</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.22 -0.165 0.385</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0316 -0.0492 0.9983 0.9748 -0.222 0.0199 0.2207 0.9738 0.0549</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0187 -6.0E-4 0.0194</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.515 -0.084 2.599</vector3>
                     <vector3 dictRef="g:coupling.g">-0.897 -0.03 0.927</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.839 -0.028 0.867</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8689 -0.209 -0.4487 0.4249 -0.1502 0.8927 0.2539 0.9663 0.0417</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0206 0.0014 0.0192</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.76 0.184 2.575</vector3>
                     <vector3 dictRef="g:coupling.g">-0.985 0.066 0.919</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.921 0.061 0.859</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">0.2682 0.9615 0.0595 -0.3064 0.0266 0.9515 0.9133 -0.2735 0.3017</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0167 0.005 0.0117</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.246 0.671 1.575</vector3>
                     <vector3 dictRef="g:coupling.g">-0.802 0.239 0.562</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.749 0.224 0.525</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.263 0.9633 0.0538 -0.687 0.1478 0.7115 0.6774 -0.2241 0.7006</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0166 0.0046 0.012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.228 0.618 1.611</vector3>
                     <vector3 dictRef="g:coupling.g">-0.795 0.22 0.575</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.743 0.206 0.537</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">-0.5262 0.0964 0.8449 0.8088 -0.2502 0.5323 0.2627 0.9634 0.0536</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0179 -0.0119 0.0298</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.401 -1.594 3.996</vector3>
                     <vector3 dictRef="g:coupling.g">-0.857 -0.569 1.426</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.801 -0.532 1.333</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2882 0.9573 0.0227 -0.2784 0.0611 0.9585 0.9162 -0.2826 0.2841</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0013 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.084 -0.701 1.785</vector3>
                     <vector3 dictRef="g:coupling.g">-0.387 -0.25 0.637</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.362 -0.234 0.595</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2535 0.9638 0.0825 0.7145 -0.129 -0.6876 0.6521 -0.2332 0.7213</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0011 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.032 -0.595 1.627</vector3>
                     <vector3 dictRef="g:coupling.g">-0.368 -0.212 0.581</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.344 -0.198 0.543</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">-0.5072 0.0901 0.8571 0.27 0.9611 0.0587 0.8184 -0.2611 0.5118</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0012 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.706 -0.616 2.322</vector3>
                     <vector3 dictRef="g:coupling.g">-0.609 -0.22 0.828</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.569 -0.205 0.774</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0475 0.9186 0.3924 0.4732 -0.3666 0.801 0.8797 0.1477 -0.4521</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0032 0.0079</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.18 -0.124 0.305</vector3>
                     <vector3 dictRef="g:coupling.g">-0.064 -0.044 0.109</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.06 -0.042 0.102</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</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">0.8101 -0.493 0.3174 0.4376 0.8687 0.2322 -0.3902 -0.0492 0.9194</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0227 -0.0179 0.0406</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.876 -0.689 1.565</vector3>
                     <vector3 dictRef="g:coupling.g">-0.312 -0.246 0.558</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.292 -0.23 0.522</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2892 0.9552 0.063 -0.5865 0.1247 0.8003 0.7566 -0.2684 0.5963</matrix>
                     <vector3 dictRef="g:coupling.au">-0.044 0.0127 0.0313</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.696 0.488 1.208</vector3>
                     <vector3 dictRef="g:coupling.g">-0.605 0.174 0.431</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.566 0.163 0.403</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2794 0.9599 0.0241 0.2721 -0.1032 0.9567 0.9208 -0.2607 -0.29</matrix>
                     <vector3 dictRef="g:coupling.au">-0.011 -0.0073 0.0183</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.474 -0.978 2.453</vector3>
                     <vector3 dictRef="g:coupling.g">-0.526 -0.349 0.875</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.492 -0.326 0.818</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">0.429 -0.1465 0.8914 0.8715 -0.1923 -0.451 0.2375 0.9703 0.0452</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0161 0.0015 0.0146</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.163 -0.106 -1.057</vector3>
                     <vector3 dictRef="g:coupling.g">0.415 -0.038 -0.377</vector3>
                     <vector3 dictRef="g:coupling.ten">0.388 -0.036 -0.352</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</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">0.1889 0.982 -0.0082 0.907 -0.1712 0.3848 -0.3764 0.0802 0.923</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0842 -0.0833 0.1675</vector3>
                     <vector3 dictRef="g:coupling.mhz">6.095 6.029 -12.123</vector3>
                     <vector3 dictRef="g:coupling.g">2.175 2.151 -4.326</vector3>
                     <vector3 dictRef="g:coupling.ten">2.033 2.011 -4.044</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</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">-0.053 0.904 0.4242 0.1895 -0.4079 0.8931 0.9804 0.1277 -0.1497</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0016 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.229 -0.219 0.448</vector3>
                     <vector3 dictRef="g:coupling.g">-0.082 -0.078 0.16</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.076 -0.073 0.149</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3826 0.76 -0.5253 0.0464 0.5837 0.8107 0.9228 0.2858 -0.2586</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0011 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.107 0.081 -0.189</vector3>
                     <vector3 dictRef="g:coupling.g">0.038 0.029 -0.067</vector3>
                     <vector3 dictRef="g:coupling.ten">0.036 0.027 -0.063</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</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">-0.0196 0.8159 -0.5779 -0.0089 0.5778 0.8161 0.9998 0.0211 -0.0041</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -8.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.089 0.061 -0.15</vector3>
                     <vector3 dictRef="g:coupling.g">0.032 0.022 -0.053</vector3>
                     <vector3 dictRef="g:coupling.ten">0.03 0.02 -0.05</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</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">0.8242 -0.5429 -0.1608 0.0684 -0.1865 0.9801 0.5621 0.8188 0.1166</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0171 -0.0099 0.027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.66 -0.383 1.043</vector3>
                     <vector3 dictRef="g:coupling.g">-0.236 -0.137 0.372</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.22 -0.128 0.348</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</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">-0.2028 -0.3159 0.9269 0.8436 -0.537 0.0015 0.4972 0.7822 0.3754</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0091 -5.0E-4 0.0097</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.226 -0.07 1.296</vector3>
                     <vector3 dictRef="g:coupling.g">-0.437 -0.025 0.462</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.409 -0.023 0.432</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">0.6054 -0.1579 0.7801 -0.4959 0.6919 0.5248 0.6226 0.7046 -0.3405</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0108 -0.0053 0.0161</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.451 -0.711 2.162</vector3>
                     <vector3 dictRef="g:coupling.g">-0.518 -0.254 0.771</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.484 -0.237 0.721</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9328 -0.334 -0.1354 -0.003 -0.3829 0.9238 0.3604 0.8613 0.3581</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0044 -0.0012 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.587 -0.158 0.746</vector3>
                     <vector3 dictRef="g:coupling.g">-0.21 -0.056 0.266</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.196 -0.053 0.249</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.672 0.3533 -0.6508 0.6733 -0.6575 0.3382 0.3084 0.6655 0.6797</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0067 -0.0057 0.0124</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.572 -3.063 6.635</vector3>
                     <vector3 dictRef="g:coupling.g">-1.275 -1.093 2.368</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.192 -1.022 2.213</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">0.8104 -0.5837 -0.0508 0.1565 0.1321 0.9788 0.5646 0.8011 -0.1984</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0025 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.543 -0.34 0.883</vector3>
                     <vector3 dictRef="g:coupling.g">-0.194 -0.121 0.315</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.181 -0.113 0.295</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">-0.1689 0.7126 0.681 0.8247 -0.2762 0.4936 0.5398 0.645 -0.541</matrix>
                     <vector3 dictRef="g:coupling.au">-0.012 -0.0077 0.0198</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.428 -4.122 10.55</vector3>
                     <vector3 dictRef="g:coupling.g">-2.294 -1.471 3.765</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.144 -1.375 3.519</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.096 -0.0031 0.9954 -0.1217 0.9925 -0.0086 0.9879 0.1219 0.0957</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 0.0011 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.648 0.142 0.505</vector3>
                     <vector3 dictRef="g:coupling.g">-0.231 0.051 0.18</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.216 0.048 0.169</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6667 -0.0544 0.7433 0.641 -0.5507 0.5347 0.3802 0.833 0.402</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0016 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.919 -0.833 1.752</vector3>
                     <vector3 dictRef="g:coupling.g">-0.328 -0.297 0.625</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.307 -0.278 0.584</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">-0.5537 0.5489 0.6262 0.7109 -0.0799 0.6987 0.4335 0.8321 -0.346</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0019 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.189 -0.999 2.188</vector3>
                     <vector3 dictRef="g:coupling.g">-0.424 -0.356 0.781</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.397 -0.333 0.73</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">-0.1306 0.0195 0.9912 0.8948 -0.4282 0.1263 0.4269 0.9035 0.0385</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0012 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.844 -0.644 1.488</vector3>
                     <vector3 dictRef="g:coupling.g">-0.301 -0.23 0.531</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.281 -0.215 0.496</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9905 0.0085 -0.1369 0.1365 0.04 0.9898 -0.0139 0.9992 -0.0384</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0169 -0.0109 0.0278</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.652 -0.42 1.072</vector3>
                     <vector3 dictRef="g:coupling.g">-0.233 -0.15 0.382</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.217 -0.14 0.358</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</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">-0.0243 0.2989 0.954 0.9987 -0.036 0.0367 0.0453 0.9536 -0.2977</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0086 -0.0012 0.0099</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.161 -0.163 1.324</vector3>
                     <vector3 dictRef="g:coupling.g">-0.414 -0.058 0.472</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.387 -0.054 0.442</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6233 -0.2594 0.7377 0.7749 0.332 -0.5379 -0.1054 0.9069 0.408</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0107 -0.0054 0.0161</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.43 -0.727 2.157</vector3>
                     <vector3 dictRef="g:coupling.g">-0.51 -0.26 0.77</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.477 -0.243 0.719</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9576 -0.2433 -0.1546 0.2123 0.2322 0.9492 0.195 0.9418 -0.274</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0013 0.0054</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.543 -0.179 0.722</vector3>
                     <vector3 dictRef="g:coupling.g">-0.194 -0.064 0.258</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.181 -0.06 0.241</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3762 0.6127 0.695 0.9162 0.1344 0.3774 0.1379 0.7788 -0.612</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0066 -0.0056 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.506 -2.972 6.478</vector3>
                     <vector3 dictRef="g:coupling.g">-1.251 -1.06 2.312</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.17 -0.991 2.161</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9982 0.0459 -0.0395 0.0508 -0.2784 0.9591 -0.033 0.9594 0.2802</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.0027 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.503 -0.36 0.863</vector3>
                     <vector3 dictRef="g:coupling.g">-0.18 -0.128 0.308</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.168 -0.12 0.288</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">-0.554 -0.5492 0.6256 0.8262 -0.2709 0.4939 -0.1018 0.7906 0.6039</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0123 -0.0078 0.0202</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.581 -4.187 10.768</vector3>
                     <vector3 dictRef="g:coupling.g">-2.348 -1.494 3.842</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.195 -1.396 3.592</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">-0.1279 -0.0256 0.9915 0.7763 0.6195 0.1161 -0.6172 0.7846 -0.0594</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 0.0011 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.601 0.154 0.447</vector3>
                     <vector3 dictRef="g:coupling.g">-0.214 0.055 0.159</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.2 0.051 0.149</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5176 0.3571 0.7775 0.8403 0.0409 0.5406 0.1613 0.9332 -0.3213</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0015 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.912 -0.827 1.739</vector3>
                     <vector3 dictRef="g:coupling.g">-0.326 -0.295 0.621</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.304 -0.276 0.58</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">0.7665 0.2089 -0.6073 0.6351 -0.3868 0.6686 0.0952 0.8982 0.4292</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0019 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.196 -1.005 2.201</vector3>
                     <vector3 dictRef="g:coupling.g">-0.427 -0.359 0.785</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.399 -0.335 0.734</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1735 -0.0236 0.9846 0.9735 -0.1557 0.1678 0.1493 0.9875 0.05</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0012 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.818 -0.642 1.46</vector3>
                     <vector3 dictRef="g:coupling.g">-0.292 -0.229 0.521</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.273 -0.214 0.487</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /ichec/packages/gaussian/09e01/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT138288.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-21T03:24:05.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="137">-19.09713 -19.09273 -19.06943 -19.03378 -19.03359 -14.34539 -14.33151 -14.32904 -14.32834 -14.27724 -10.26003 -10.22141 -10.20940 -10.20800 -10.20163 -10.19960 -10.18075 -10.18008 -10.17924 -10.17831 -10.17748 -10.16581 -10.16539 -10.16379 -10.16128 -10.16112 -10.15938 -10.15563 -10.15380 -10.15297 -10.14548 -10.14511 -10.14461 -10.14424 -10.14382 -10.14148 -10.13605 -2.92223 -1.83199 -1.80582 -1.80310 -1.05636 -1.01006 -0.98689 -0.96943 -0.95951 -0.95316 -0.95105 -0.92813 -0.92085 -0.90530 -0.81803 -0.81448 -0.80688 -0.79843 -0.79705 -0.78616 -0.77524 -0.76086 -0.75994 -0.73817 -0.67335 -0.66649 -0.64625 -0.63173 -0.63000 -0.62977 -0.62542 -0.62333 -0.61715 -0.60080 -0.56875 -0.54205 -0.53235 -0.52781 -0.52636 -0.51125 -0.50103 -0.48934 -0.48411 -0.47904 -0.47744 -0.47577 -0.47312 -0.46636 -0.46337 -0.46279 -0.45739 -0.44131 -0.43898 -0.43807 -0.43160 -0.43020 -0.42701 -0.42481 -0.42078 -0.41955 -0.41151 -0.40872 -0.40702 -0.40567 -0.40158 -0.39301 -0.38855 -0.38556 -0.38413 -0.37996 -0.37456 -0.36371 -0.36189 -0.35864 -0.35766 -0.35445 -0.34585 -0.34023 -0.31937 -0.31724 -0.31215 -0.31055 -0.31033 -0.30063 -0.29588 -0.29397 -0.28806 -0.28107 -0.27061 -0.26677 -0.26554 -0.26489 -0.25997 -0.25205 -0.24759 -0.24161 -0.24057 -0.22701 -0.22281 -0.20967</array>
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">3-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.31137710e+01 2.52853655e+00 7.63798497e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.52030720e+02 -7.53444511e+00 5.44140334e+02 3.10361384e+01 -4.20496786e+01 6.41678751e+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">-27.7056 0.0004 0.0008 0.0009 3.0567 8.4844 19.0295 21.3651 28.3889</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="165">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">17.180153</scalar>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">39.1052</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-17.0903 17.5033 -7.1457</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-149.2400 93.2186 56.0214 -17.0903 17.5033 -7.1457</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1274.0906 42.8114 180.9153 96.5787 187.5425 287.6351 22.0080 -16.1474 -73.9731 -67.3425</array>
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               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:occupiedorbs">
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            </propertyList>
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                        z3="0.75873089"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.86096686"
                        y3="-3.95974508"
                        z3="-3.46554168"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-1.14164959"
                        y3="-5.62906171"
                        z3="-1.60173069"/>
                  <atom elementType="O"
                        id="a57"
                        x3="-0.92593873"
                        y3="0.60903223"
                        z3="-1.56138879"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a46" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a57" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a52" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">575.3893999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H9N3O4.2C5H5N.O.Ru/c21-16(22)14-8-2-6-12(19-14)10-4-1-5-11(18-10)13-7-3-9-15(20-13)17(23)24;2*1-2-4-6-5-3-1;;/h1-9H;2*1-5H;;/q-3;2*-1;;+5">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,6,22,13,12,4,21,5,20,11,10,2,19,3,18,32,29,27,26,28,33,34,30,31;42,38,40,36,37,35;53,49,51,47,48,46;57;1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22,23,24);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18-1,19.2,20-1,21.1,22.1,23.1,24-1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:57RuC3C3C3C3C3HHHC3C3C3C3C3HHHC3C3C3C3C3HHHN2NNC3O1OC3O1O1NC3C3C3HC3HC3HHHNC3C3C3HC3HC3HHHO1/rB:;;s2;s3;s4s5;s4;s5;s6;;s2;s10;s11;s12s13;s12;s13;s14;;s10;s18;s19;s20s21;s20;s21;s22;s2s3;s1s10s11;s1s18s19;s18;s29;s1s29;s3;s32;s32;s1;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;s1;s46;s46;s47;s47;s48;s48;s49s51;s49;s51;s53;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
