<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-N299</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">MUMA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">from lowest int disp from FeTS removed C6F5H.</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G09RevE.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Apr-2021</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(C18H36FeN2)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H36FeN2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</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">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">uwb97xd/gen</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pseudo=read</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=xqc</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="5">
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="-0.9788"
                        y3="-0.88853"
                        z3="0.15908"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.24572"
                        y3="-2.30413"
                        z3="0.23504"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.65991"
                        y3="-2.07552"
                        z3="0.55699"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.20973"
                        y3="-3.65105"
                        z3="-0.13677"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.20405"
                        y3="-3.17319"
                        z3="1.4940"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.3628"
                        y3="-4.71347"
                        z3="0.82248"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.87207"
                        y3="-4.5798"
                        z3="1.00502"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.73692"
                        y3="-0.73644"
                        z3="1.30374"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.74181"
                        y3="-3.66402"
                        z3="-0.01002"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.54834"
                        y3="-1.95546"
                        z3="-0.70078"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.1284"
                        y3="-4.01184"
                        z3="-1.59982"/>
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                        id="a12"
                        x3="1.75004"
                        y3="-3.0349"
                        z3="2.48435"/>
                  <atom elementType="H"
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                        x3="-0.1204"
                        y3="-4.58878"
                        z3="1.8007"/>
                  <atom elementType="H"
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                        x3="3.2865"
                        y3="-3.04556"
                        z3="1.61482"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.1021"
                        y3="-5.71417"
                        z3="0.4573"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.23048"
                        y3="-5.32151"
                        z3="1.7266"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.39159"
                        y3="-4.79252"
                        z3="0.06278"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.7701"
                        y3="-0.48631"
                        z3="1.56682"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.14927"
                        y3="-4.65303"
                        z3="-0.24264"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.35765"
                        y3="0.08119"
                        z3="0.67445"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.20778"
                        y3="-2.96013"
                        z3="-0.7169"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.14593"
                        y3="-0.76891"
                        z3="2.22513"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.05014"
                        y3="-3.39922"
                        z3="1.00779"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.53629"
                        y3="-1.55551"
                        z3="-0.44527"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.37744"
                        y3="-4.93751"
                        z3="-1.89665"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.7067"
                        y3="-2.91583"
                        z3="-1.19466"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.19783"
                        y3="-4.15936"
                        z3="-1.75819"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.07661"
                        y3="-1.28554"
                        z3="-1.42649"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.19893"
                        y3="-3.20743"
                        z3="-2.26638"/>
                  <atom elementType="N"
                        id="a30"
                        x3="-2.34228"
                        y3="0.40058"
                        z3="0.0536"/>
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                        id="a31"
                        x3="-2.80317"
                        y3="1.05631"
                        z3="1.28536"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-3.05399"
                        y3="0.64896"
                        z3="-1.20691"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-3.03154"
                        y3="2.56168"
                        z3="1.0440"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-3.29717"
                        y3="2.15876"
                        z3="-1.41291"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-3.90271"
                        y3="2.82871"
                        z3="-0.18153"/>
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                        id="a36"
                        x3="-1.68682"
                        y3="0.89143"
                        z3="2.3284"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-2.15746"
                        y3="0.13871"
                        z3="-2.34464"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-4.07168"
                        y3="0.41146"
                        z3="1.88731"/>
                  <atom elementType="C"
                        id="a39"
                        x3="-4.38968"
                        y3="-0.12114"
                        z3="-1.31135"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.05422"
                        y3="3.03912"
                        z3="0.89491"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.33549"
                        y3="2.64075"
                        z3="-1.63859"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.47345"
                        y3="3.01616"
                        z3="1.9388"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.93573"
                        y3="2.31205"
                        z3="-2.29108"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.99576"
                        y3="3.90699"
                        z3="-0.34877"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.92092"
                        y3="2.45807"
                        z3="-0.01255"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.94038"
                        y3="1.39646"
                        z3="3.26563"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.60923"
                        y3="0.33371"
                        z3="-3.3224"/>
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                        id="a48"
                        x3="-1.52996"
                        y3="-0.17066"
                        z3="2.57449"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.01097"
                        y3="-0.9491"
                        z3="-2.27467"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.74438"
                        y3="1.31429"
                        z3="1.96437"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.17723"
                        y3="0.62411"
                        z3="-2.32415"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.24843"
                        y3="0.78978"
                        z3="2.90031"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.78324"
                        y3="-0.07135"
                        z3="-2.33276"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.97058"
                        y3="0.61673"
                        z3="1.30446"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.15953"
                        y3="0.27454"
                        z3="-0.64754"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.94509"
                        y3="-0.67461"
                        z3="1.9386"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-4.23164"
                        y3="-1.17256"
                        z3="-1.05114"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a41" order="S"/>
                  <bond atomRefs2="a34 a43" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a35 a44" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a38 a52" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a39 a53" order="S"/>
                  <bond atomRefs2="a39 a57" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
               </bondArray>
               <formula concise="C18H36FeN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.0509999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">5</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/2C9H18N.Fe/c2*1-8(2)6-5-7-9(3,4)10-8;/h2*5-7H2,1-4H3;/q2*-1;+2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,9,11,7,5,6,3,4,2;36,38,37,39,35,33,34,31,32,30;1/E:2*(1,2,3,4)(6,7)(8,9);/CRV:2*10-1;/rA:57FeNCCCCCCCCCHHHHHHHHHHHHHHHHHHNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s3;s4;s5;s6;s5;s6;s7;s7;s8;s9;s8;s9;s8;s9;s10;s11;s10;s11;s10;s11;s1;s30;s30;s31;s32;s33s34;s31;s32;s31;s32;s33;s34;s33;s34;s35;s35;s36;s37;s36;s37;s36;s37;s38;s39;s38;s39;s38;s39;/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 "/localscratch/716552/Gau-4865.inp" -scrdir="/localscratch/716552/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=FeTMP2-newreact.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=40</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=100GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt freq uwb97xd/gen pseudo=read scf=xqc</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=1,71=1,74=-58,116=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=5/2,8</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=1,71=1,74=-58,82=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=5/2,8</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">from lowest int disp from FeTS removed C6F5H.</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">56 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">55.9349393 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /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">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 36 36 36 37 37 37 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 30 3 4 5 8 10 6 9 11 7 12 14 7 13 15 16 17 18 20 22 19 21 23 24 26 28 25 27 29 31 32 33 36 38 34 37 39 35 40 42 35 41 43 44 45 46 48 50 47 49 51 52 54 56 53 55 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.8733 1.8794 1.4683 1.4696 1.5424 1.5351 1.5446 1.5417 1.5374 1.5443 1.5257 1.0982 1.0966 1.5261 1.0981 1.0967 1.0951 1.0968 1.0951 1.0993 1.0951 1.0947 1.101 1.096 1.096 1.0915 1.0945 1.0958 1.0911 1.0948 1.4696 1.4687 1.5416 1.5367 1.5451 1.5431 1.5358 1.5453 1.5271 1.0979 1.0966 1.527 1.0991 1.0966 1.0951 1.0967 1.0944 1.1015 1.0952 1.0946 1.0999 1.094 1.0957 1.0908 1.0946 1.0957 1.0908 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="114">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">1 1 3 2 2 2 5 5 8 2 2 2 6 6 9 3 3 3 7 7 12 4 4 4 7 7 13 5 5 5 6 6 16 3 3 3 18 18 20 4 4 4 19 19 21 3 3 3 24 24 26 4 4 4 25 25 27 1 1 31 30 30 30 33 33 36 30 30 30 34 34 37 31 31 31 35 35 40 32 32 32 35 35 41 33 33 33 34 34 44 31 31 31 46 46 48 32 32 32 47 47 49 31 31 31 52 52 54 32 32 32 53 53 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">3 4 4 5 8 10 8 10 10 6 9 11 9 11 11 7 12 14 12 14 14 7 13 15 13 15 15 6 16 17 16 17 17 18 20 22 20 22 22 19 21 23 21 23 23 24 26 28 26 28 28 25 27 29 27 29 29 31 32 32 33 36 38 36 38 38 34 37 39 37 39 39 35 40 42 40 42 42 35 41 43 41 43 43 34 44 45 44 45 45 46 48 50 48 50 50 47 49 51 49 51 51 52 54 56 54 56 56 53 55 57 55 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="114">121.3878 118.6685 119.7793 111.2353 106.9057 112.8018 107.9126 110.3095 107.4249 111.0444 107.2002 112.7016 108.2388 110.3134 107.1174 112.6218 108.2024 109.4107 108.3696 110.9395 107.1016 112.416 108.2166 109.4725 108.5818 110.7835 107.1955 109.5279 110.0004 110.5524 110.0693 110.4074 106.2408 111.311 110.6724 110.8754 107.0462 108.288 108.5122 111.1648 111.3113 110.7871 106.4772 108.115 108.8267 110.9158 112.5527 109.8524 107.2042 108.6455 107.5216 110.6646 112.5626 109.8573 107.3922 108.5256 107.6992 119.1143 121.0464 119.4674 110.5451 107.0503 113.4411 108.582 110.2991 106.691 110.8801 107.2619 113.1143 108.5532 110.0204 106.7944 112.389 108.303 109.6728 108.8322 110.6389 106.8169 112.5885 108.5769 109.6004 108.6718 110.7043 106.486 110.133 110.0712 110.2979 110.0304 110.1301 106.1058 111.3126 111.0127 110.9835 106.6563 107.8078 108.9058 111.2003 111.053 111.2088 106.7378 107.9078 108.5596 110.3975 112.9448 109.7188 107.2229 108.5371 107.8811 110.5365 112.8374 109.7439 107.2952 108.4877 107.7978</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A115 A116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">174.3294</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.7069</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="172">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="172">3 3 4 4 1 1 1 4 4 4 1 1 1 3 3 3 2 2 2 8 8 8 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 5 5 5 8 8 8 2 2 2 9 9 9 11 11 11 2 2 2 6 6 6 11 11 11 2 2 2 6 6 6 9 9 9 3 3 3 12 12 12 14 14 14 4 4 4 13 13 13 15 15 15 1 1 1 32 32 32 1 1 1 31 31 31 30 30 30 36 36 36 38 38 38 30 30 30 33 33 33 38 38 38 30 30 30 33 33 33 36 36 36 30 30 30 37 37 37 39 39 39 30 30 30 34 34 34 39 39 39 30 30 30 34 34 34 37 37 37 31 31 31 40 40 40 42 42 42 32 32 32 41 41 41 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="172">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="172">30 30 30 30 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 38 38 38 38 38 38 38 38 38 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 39 39 39 39 39 39 39 39 39 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="172">31 32 31 32 5 8 10 5 8 10 6 9 11 6 9 11 7 12 14 7 12 14 7 12 14 18 20 22 18 20 22 18 20 22 24 26 28 24 26 28 24 26 28 7 13 15 7 13 15 7 13 15 19 21 23 19 21 23 19 21 23 25 27 29 25 27 29 25 27 29 6 16 17 6 16 17 6 16 17 5 16 17 5 16 17 5 16 17 33 36 38 33 36 38 34 37 39 34 37 39 35 40 42 35 40 42 35 40 42 46 48 50 46 48 50 46 48 50 52 54 56 52 54 56 52 54 56 35 41 43 35 41 43 35 41 43 47 49 51 47 49 51 47 49 51 53 55 57 53 55 57 53 55 57 34 44 45 34 44 45 34 44 45 33 44 45 33 44 45 33 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="172">-71.1282 119.0559 113.161 -56.6549 139.428 21.8486 -96.0097 -45.2949 -162.8743 79.2675 -138.8371 -20.7933 96.8189 45.7577 163.8015 -78.5863 49.1547 -70.609 173.0264 166.1216 46.3579 -70.0067 -76.8005 163.4359 47.0712 -179.1293 -60.2146 60.2559 61.1294 -179.9559 -59.4853 -57.8023 61.1124 -178.4171 166.6283 -73.2672 46.5039 -68.3044 51.8001 171.5712 49.0754 169.1799 -71.049 -50.0556 69.8549 -173.6271 -167.4681 -47.5576 68.9603 75.6318 -164.4577 -47.9398 -178.172 63.305 -57.9335 -58.3177 -176.8408 61.9208 60.6258 -57.8972 -179.1357 -169.8116 70.0128 -49.9929 65.4436 -54.732 -174.7377 -52.1506 -172.3261 67.6681 -55.8951 -176.9968 65.9819 63.7717 -57.33 -174.3512 -178.9164 59.9819 -57.0394 56.3656 177.4256 -65.5984 -63.3328 57.7273 174.7032 179.203 -59.7369 57.239 138.776 20.6836 -96.7303 -48.1493 -166.2417 76.3443 -139.5508 -21.1819 96.3089 47.5118 165.8807 -76.6285 50.615 -69.6486 174.1276 167.7666 47.503 -68.7208 -75.6548 164.0816 47.8578 177.4619 -63.8888 57.381 58.0967 176.7461 -61.9841 -60.7785 57.8708 179.1406 167.9309 -72.0389 48.3539 -67.4424 52.5877 172.9805 50.3078 170.3379 -69.2692 -49.2917 71.0813 -172.9759 -166.875 -46.502 69.4407 76.5945 -163.0325 -47.0897 -177.4614 63.8338 -57.1774 -57.5952 -176.3001 62.6887 60.9928 -57.7121 -178.7233 -168.5197 71.3324 -48.901 66.8714 -53.2765 -173.51 -50.7553 -170.9031 68.8634 -55.476 -176.9658 66.2875 64.4811 -57.0087 -173.7554 -178.4475 60.0626 -56.684 54.7483 176.2625 -67.1148 -65.5701 55.9441 172.5668 177.8176 -60.6683 55.9545</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="172">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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>
               <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>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 213 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>
                     <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">0.00007275 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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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">0.000347 0.000066 0.000261 0.000073</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">-5.110380e-07</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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 36 36 36 37 37 37 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 30 3 4 5 8 10 6 9 11 7 12 14 7 13 15 16 17 18 20 22 19 21 23 24 26 28 25 27 29 31 32 33 36 38 34 37 39 35 40 42 35 41 43 44 45 46 48 50 47 49 51 52 54 56 53 55 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.8723 1.8725 1.4677 1.4679 1.5421 1.537 1.5443 1.5422 1.5371 1.5446 1.5268 1.0983 1.0968 1.5269 1.0982 1.0967 1.0953 1.0969 1.0947 1.1013 1.0962 1.0947 1.1016 1.0961 1.0958 1.091 1.0947 1.0958 1.091 1.0945 1.4678 1.4675 1.5423 1.5368 1.5445 1.542 1.5372 1.5445 1.5268 1.0982 1.0968 1.5269 1.0983 1.0968 1.0953 1.0968 1.0948 1.1017 1.096 1.0948 1.1011 1.0963 1.0958 1.0911 1.0946 1.0958 1.0911 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-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="114">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">1 1 3 2 2 2 5 5 8 2 2 2 6 6 9 3 3 3 7 7 12 4 4 4 7 7 13 5 5 5 6 6 16 3 3 3 18 18 20 4 4 4 19 19 21 3 3 3 24 24 26 4 4 4 25 25 27 1 1 31 30 30 30 33 33 36 30 30 30 34 34 37 31 31 31 35 35 40 32 32 32 35 35 41 33 33 33 34 34 44 31 31 31 46 46 48 32 32 32 47 47 49 31 31 31 52 52 54 32 32 32 53 53 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">3 4 4 5 8 10 8 10 10 6 9 11 9 11 11 7 12 14 12 14 14 7 13 15 13 15 15 6 16 17 16 17 17 18 20 22 20 22 22 19 21 23 21 23 23 24 26 28 26 28 28 25 27 29 27 29 29 31 32 32 33 36 38 36 38 38 34 37 39 37 39 39 35 40 42 40 42 42 35 41 43 41 43 43 34 44 45 44 45 45 46 48 50 48 50 50 47 49 51 49 51 51 52 54 56 54 56 56 53 55 57 55 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="114">119.9826 120.0388 119.974 110.9721 106.9944 112.9158 108.3722 110.3638 106.9863 110.8491 107.0433 112.9648 108.4297 110.3706 106.9537 112.4139 108.2644 109.637 108.4639 110.7581 107.1231 112.4133 108.2195 109.6451 108.4549 110.7852 107.1415 109.7614 110.0232 110.4065 110.0283 110.4104 106.1565 111.3616 111.028 110.7573 106.6131 108.0235 108.9078 111.2716 111.0877 110.8583 106.626 108.0197 108.822 110.7073 112.6158 109.6234 107.3752 108.5808 107.8069 110.6573 112.6405 109.6969 107.3558 108.5859 107.7708 120.0621 120.0087 119.9172 110.8423 107.0403 112.9208 108.3915 110.4217 106.9939 110.9431 107.0734 112.9071 108.4079 110.2895 106.9926 112.4415 108.1939 109.6344 108.4302 110.8012 107.1564 112.3734 108.2801 109.6518 108.5 110.7538 107.1029 109.7759 110.0288 110.3956 110.0244 110.3953 106.1659 111.2858 111.0622 110.823 106.58 108.0486 108.8885 111.3218 111.067 110.7939 106.6579 107.9938 108.8543 110.6598 112.6183 109.6859 107.3699 108.609 107.7662 110.7011 112.649 109.6472 107.3622 108.5593 107.7875</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">21</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">178.2862</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|-0.0003</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="171">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="171">3 3 4 4 1 1 1 4 4 4 1 1 1 3 3 3 2 2 2 8 8 8 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 5 5 5 8 8 8 2 2 2 9 9 9 11 11 11 2 2 2 6 6 6 11 11 11 2 2 2 6 6 6 9 9 9 3 3 3 12 12 12 14 14 14 4 4 4 13 13 13 15 15 15 1 1 1 32 32 32 1 1 1 31 31 31 30 30 30 36 36 36 38 38 38 30 30 30 33 33 33 38 38 38 30 30 30 33 33 33 36 36 36 30 30 30 37 37 37 39 39 39 30 30 30 34 34 34 39 39 39 30 30 30 34 34 34 37 37 37 31 31 31 40 40 40 42 42 42 32 32 32 41 41 41 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="171">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="171">30 30 30 30 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 38 38 38 38 38 38 38 38 38 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 39 39 39 39 39 39 39 39 39 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="171">31 32 31 32 5 8 10 5 8 10 6 9 11 6 9 11 7 12 14 7 12 14 7 12 14 18 20 22 18 20 22 18 20 22 24 26 28 24 26 28 24 26 28 7 13 15 7 13 15 7 13 15 19 21 23 19 21 23 19 21 23 25 27 29 25 27 29 25 27 29 6 16 17 6 16 17 6 16 17 5 16 17 5 16 17 5 16 17 33 36 38 33 36 38 34 37 39 34 37 39 35 40 42 35 40 42 35 40 42 46 48 50 46 48 50 46 48 50 52 54 56 52 54 56 52 54 56 35 41 43 35 41 43 35 41 43 47 49 51 47 49 51 47 49 51 53 55 57 53 55 57 53 55 57 34 44 45 34 44 45 34 44 45 33 44 45 33 44 45 33 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="171">-91.8712 90.2434 89.9456 -87.9399 134.6251 16.5837 -100.8588 -46.1489 -164.1903 78.3673 -134.5204 -16.4483 101.013 46.254 164.3261 -78.2126 49.5135 -70.2807 173.1712 166.7154 46.9212 -69.6269 -76.4363 163.7695 47.2214 179.1897 -62.1733 58.9557 59.4633 178.1003 -60.7707 -59.5392 59.0978 -179.7732 168.8609 -70.9192 49.0967 -66.2913 53.9285 173.9444 51.4137 171.6336 -68.3505 -49.7805 69.9722 -173.4787 -167.0061 -47.2534 69.2957 76.1474 -164.0999 -47.5507 -179.6327 61.7337 -59.3956 -59.9936 -178.6272 60.2435 59.0296 -59.604 179.2667 -168.9434 70.8798 -49.1573 66.3291 -53.8477 -173.8848 -51.4295 -171.6063 68.3566 -55.8961 -177.1113 66.044 63.7821 -57.433 -174.2777 -178.927 59.8578 -56.9868 56.066 177.2781 -65.8719 -63.5499 57.6623 174.5123 179.1269 -59.661 57.189 134.8907 16.8701 -100.6136 -46.3664 -164.387 78.1293 -134.8667 -16.7511 100.7444 46.3897 164.5054 -77.9991 49.7248 -69.9976 173.4556 166.9199 47.1975 -69.3493 -76.1789 164.0987 47.5519 179.8761 -61.5555 59.6168 60.2675 178.8359 -59.9919 -58.8178 59.7505 -179.0772 169.1931 -70.6254 49.3837 -66.0817 54.0998 174.109 51.6821 171.8636 -68.1272 -49.6917 70.1328 -173.3262 -166.9944 -47.1699 69.3711 76.1705 -164.005 -47.464 -178.7116 62.5954 -58.517 -58.9561 -177.649 61.2386 59.9811 -58.7119 -179.8243 -168.6126 71.1659 -48.8637 66.6417 -53.5799 -173.6094 -51.0696 -171.2911 68.6793 -55.9632 -177.1865 65.9605 63.6219 -57.6014 -174.4544 -179.0424 59.7343 -57.1187 55.9029 177.1288 -66.021 -63.7938 57.4321 174.2823 178.9206 -59.8535</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="171">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.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">2.4620000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="36">12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</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="18">3 4 5 6 7 8 9 10 11 31 32 33 34 35 36 37 38 39</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="2">2 30</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31+g(d,p)</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">26</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">D and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="3">1 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="3">392.6149787 71.1756979 17.7320281</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="3">-10.00000000 -63.26675180 -10.96133380</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="3">0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - D</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">126.0571895 138.1264251 54.2098858 9.2837966 8.6289082</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">3.00000000 18.17291370 339.12311640 317.10680120 -207.34216490</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 - D</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">83.1759490 106.0559938 42.8284937 8.7701805 8.0397818</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">5.00000000 5.95359300 294.26655270 154.42446350 -95.31642490</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 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">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">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">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">8</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">9</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">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">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">13</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">14</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">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">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">19</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">20</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">21</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">22</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">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">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">27</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">28</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">29</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">30</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">31</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">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">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">34</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">35</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">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">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">40</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">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">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">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">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">47</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">48</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">49</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">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">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">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">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">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">1</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">421</scalar>
                           </list>
                        </list>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</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.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0636228221</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">C18H36FeN2(5)</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="5">
                        <atomArray>
                           <atom elementType="Fe"
                                 id="a1"
                                 x3="-0.003582"
                                 y3="-0.104893"
                                 z3="-0.09987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.874598"
                                 y3="-0.025701"
                                 z3="-0.053013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.699825"
                                 y3="-1.025661"
                                 z3="-0.742163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.515464"
                                 y3="1.121972"
                                 z3="0.604249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.920106"
                                 y3="-1.427187"
                                 z3="0.111445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.730984"
                                 y3="0.673603"
                                 z3="1.439808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.682658"
                                 y3="-0.22018"
                                 z3="0.649508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.82493"
                                 y3="-2.272849"
                                 z3="-0.931255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.477795"
                                 y3="1.738133"
                                 z3="1.556658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.1549"
                                 y3="-0.563057"
                                 z3="-2.143813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.928604"
                                 y3="2.225927"
                                 z3="-0.393555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.562223"
                                 y3="-2.018889"
                                 z3="0.964591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.362196"
                                 y3="0.110969"
                                 z3="2.307775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.579105"
                                 y3="-2.076393"
                                 z3="-0.477484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.255663"
                                 y3="1.556356"
                                 z3="1.824757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-5.505704"
                                 y3="-0.552604"
                                 z3="1.290874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.142117"
                                 y3="0.342566"
                                 z3="-0.172185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.369216"
                                 y3="-3.064959"
                                 z3="-1.456196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.900345"
                                 y3="2.58453"
                                 z3="2.107433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.937677"
                                 y3="-2.036477"
                                 z3="-1.535641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.608924"
                                 y3="2.127716"
                                 z3="1.003886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.492574"
                                 y3="-2.666542"
                                 z3="0.035087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.130106"
                                 y3="0.996904"
                                 z3="2.285219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.559248"
                                 y3="-1.402631"
                                 z3="-2.720811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.234095"
                                 y3="3.133745"
                                 z3="0.13879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.931613"
                                 y3="0.202536"
                                 z3="-2.100262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.762369"
                                 y3="1.924656"
                                 z3="-1.029618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.305621"
                                 y3="-0.140179"
                                 z3="-2.689578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.084591"
                                 y3="2.472518"
                                 z3="-1.04576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a30"
                                 x3="1.873118"
                                 y3="-0.036128"
                                 z3="-0.027317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="2.596872"
                                 y3="-1.058099"
                                 z3="0.741702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.611913"
                                 y3="1.099965"
                                 z3="-0.593511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.856626"
                                 y3="-1.51666"
                                 z3="-0.019424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.883114"
                                 y3="0.61989"
                                 z3="-1.324709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="4.716697"
                                 y3="-0.342393"
                                 z3="-0.481522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="1.652091"
                                 y3="-2.260388"
                                 z3="0.894138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="1.688543"
                                 y3="1.780717"
                                 z3="-1.614541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="2.969789"
                                 y3="-0.60283"
                                 z3="2.170316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="2.979318"
                                 y3="2.16994"
                                 z3="0.459206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.537951"
                                 y3="-2.090467"
                                 z3="-0.899494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.582705"
                                 y3="0.107631"
                                 z3="-2.249597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.440245"
                                 y3="-2.19911"
                                 z3="0.60998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.481712"
                                 y3="1.486652"
                                 z3="-1.629399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.570203"
                                 y3="-0.707402"
                                 z3="-1.062554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.139689"
                                 y3="0.182864"
                                 z3="0.383268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.140376"
                                 y3="-3.085598"
                                 z3="1.421737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.194304"
                                 y3="2.614776"
                                 z3="-2.111223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.762051"
                                 y3="-1.990935"
                                 z3="1.484413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.796721"
                                 y3="2.197787"
                                 z3="-1.124233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.329762"
                                 y3="-2.632422"
                                 z3="-0.084242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.364288"
                                 y3="1.076306"
                                 z3="-2.386258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.309372"
                                 y3="-1.456855"
                                 z3="2.766844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.342359"
                                 y3="3.081084"
                                 z3="-0.029317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.768853"
                                 y3="0.13957"
                                 z3="2.185062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.758726"
                                 y3="1.837777"
                                 z3="1.146268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="2.093958"
                                 y3="-0.163673"
                                 z3="2.658427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="2.095413"
                                 y3="2.423153"
                                 z3="1.053144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a38" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a32 a39" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a37" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a41" order="S"/>
                           <bond atomRefs2="a34 a43" order="S"/>
                           <bond atomRefs2="a35 a45" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a36 a50" order="S"/>
                           <bond atomRefs2="a36 a46" order="S"/>
                           <bond atomRefs2="a37 a49" order="S"/>
                           <bond atomRefs2="a37 a47" order="S"/>
                           <bond atomRefs2="a37 a51" order="S"/>
                           <bond atomRefs2="a38 a52" order="S"/>
                           <bond atomRefs2="a38 a56" order="S"/>
                           <bond atomRefs2="a38 a54" order="S"/>
                           <bond atomRefs2="a39 a53" order="S"/>
                           <bond atomRefs2="a39 a57" order="S"/>
                           <bond atomRefs2="a39 a55" order="S"/>
                        </bondArray>
                        <formula concise="C18H36FeN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.0509999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/2C9H18N.Fe/c2*1-8(2)6-5-7-9(3,4)10-8;/h2*5-7H2,1-4H3;/q2*-1;+2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,9,11,7,5,6,3,4,2;36,38,37,39,35,33,34,31,32,30;1/E:2*(1,2,3,4)(6,7)(8,9);/CRV:2*10-1;/rA:57FeNCCCCCCCCCHHHHHHHHHHHHHHHHHHNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s3;s4;s5;s6;s5;s6;s7;s7;s8;s9;s8;s9;s8;s9;s10;s11;s10;s11;s10;s11;s1;s30;s30;s31;s32;s33s34;s31;s32;s31;s32;s33;s34;s33;s34;s35;s35;s36;s37;s36;s37;s36;s37;s38;s39;s38;s39;s38;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5352751 0.1685806 0.1577450</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-14.40654 -14.40522 -10.32012 -10.32000 -10.31999 -10.31893 -10.28010 -10.27963 -10.27958 -10.27871 -10.27835 -10.27708 -10.27668 -10.27664 -10.27636 -10.27568 -10.27002 -10.26977 -10.26972 -10.26926 -3.74028 -2.54250 -2.53490 -2.46743 -0.99172 -0.98854 -0.89932 -0.89838 -0.87019 -0.86753 -0.81255 -0.80962 -0.78283 -0.78139 -0.77270 -0.77111 -0.76285 -0.76232 -0.69126 -0.68738 -0.65750 -0.65684 -0.59868 -0.59040 -0.56061 -0.55491 -0.54709 -0.54572 -0.53655 -0.52709 -0.52170 -0.51913 -0.51572 -0.51197 -0.50012 -0.49882 -0.49353 -0.49298 -0.49220 -0.48747 -0.48462 -0.47095 -0.46749 -0.46679 -0.46210 -0.45718 -0.45692 -0.45219 -0.44937 -0.44204 -0.44127 -0.43600 -0.43597 -0.42567 -0.42262 -0.41392 -0.41339 -0.41034 -0.39618 -0.39407 -0.39299 -0.39152 -0.38167 -0.37938 -0.37739 -0.33006 -0.31963 -0.27241 -0.26065</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="408">0.06566 0.07322 0.08404 0.08740 0.13110 0.13281 0.15809 0.17773 0.18311 0.19066 0.19280 0.19410 0.20055 0.20131 0.20973 0.21072 0.22336 0.22489 0.23365 0.23776 0.24320 0.24545 0.24914 0.25029 0.25398 0.26112 0.26611 0.26993 0.27151 0.27656 0.27769 0.27883 0.28507 0.28859 0.29159 0.29302 0.29743 0.30686 0.30910 0.31275 0.31698 0.32012 0.32074 0.32487 0.32675 0.33058 0.33499 0.34059 0.34541 0.35172 0.35690 0.35879 0.35945 0.37025 0.37333 0.37687 0.37910 0.38153 0.38641 0.38982 0.39508 0.40241 0.41810 0.42783 0.44209 0.44683 0.46683 0.49017 0.50922 0.52036 0.53402 0.59319 0.59710 0.59980 0.60228 0.61158 0.61755 0.62434 0.62629 0.64007 0.66753 0.67007 0.67759 0.68467 0.68774 0.70098 0.71322 0.71833 0.73396 0.73866 0.73898 0.74063 0.75228 0.75684 0.76508 0.76876 0.78121 0.78614 0.79135 0.81467 0.81931 0.83428 0.83812 0.84412 0.84788 0.85453 0.85719 0.85896 0.86426 0.87127 0.87332 0.88278 0.88919 0.89879 0.91276 0.92215 0.93042 0.94131 0.94632 0.95644 0.95808 0.96433 0.97120 0.98133 0.98359 0.98753 0.98851 0.99222 0.99542 0.99860 1.00558 1.00685 1.00990 1.01319 1.01646 1.02095 1.02427 1.03449 1.03708 1.03882 1.04761 1.04998 1.05820 1.06239 1.06780 1.07029 1.07495 1.08077 1.08096 1.08493 1.09644 1.10099 1.10188 1.11684 1.13029 1.13415 1.14462 1.14621 1.16152 1.16286 1.17558 1.18082 1.20133 1.20567 1.22392 1.24749 1.25267 1.27978 1.28806 1.29213 1.30513 1.32649 1.33267 1.37133 1.37601 1.38461 1.41045 1.42614 1.47258 1.48115 1.48670 1.50691 1.51861 1.52760 1.56635 1.56934 1.57246 1.58453 1.60468 1.64196 1.64506 1.64800 1.65219 1.65995 1.67020 1.68203 1.69137 1.70100 1.71646 1.72092 1.73667 1.74709 1.80056 1.83631 1.84440 1.84517 1.85170 1.86604 1.89936 1.90045 1.90858 1.91366 1.91724 1.92533 1.92916 1.93106 1.94664 1.95155 1.96665 1.96927 1.97156 1.98317 1.99388 1.99444 1.99902 2.00089 2.00422 2.02321 2.02884 2.03387 2.03942 2.04460 2.05017 2.05220 2.08009 2.08804 2.10923 2.11068 2.11144 2.11829 2.13734 2.14503 2.15590 2.15846 2.16073 2.16164 2.16596 2.16825 2.17580 2.17781 2.19411 2.19703 2.20230 2.20657 2.20774 2.21162 2.21358 2.21487 2.22484 2.22578 2.24597 2.25042 2.25684 2.25763 2.26034 2.26135 2.26387 2.26759 2.27916 2.28165 2.30850 2.31123 2.31395 2.31656 2.32251 2.32366 2.33494 2.34124 2.34641 2.35534 2.35860 2.36061 2.37928 2.38114 2.40806 2.42113 2.43718 2.44728 2.45485 2.46159 2.46283 2.46398 2.46802 2.47996 2.49900 2.50415 2.50884 2.51057 2.52984 2.53344 2.56092 2.58315 2.58882 2.59072 2.63304 2.64157 2.65892 2.67506 2.69640 2.69853 2.70581 2.70712 2.72675 2.73717 2.74481 2.74670 2.77341 2.77494 2.78331 2.78671 2.79216 2.79858 2.82395 2.82712 2.84074 2.84531 2.85129 2.85419 2.85865 2.86288 2.86917 2.87273 2.87894 2.88524 2.90472 2.91295 2.92928 2.93279 2.95553 2.95814 2.96807 2.97184 2.98345 2.98752 2.98919 2.99656 2.99996 3.00609 3.00966 3.01162 3.01367 3.01911 3.03561 3.03611 3.05408 3.05728 3.06389 3.06863 3.08350 3.08534 3.17547 3.18837 3.23041 3.23333 3.32399 3.33349 3.34966 3.35143 3.36299 3.36616 3.37607 3.38103 3.39726 3.41048 3.44143 3.44537 3.45233 3.45912 3.53383 3.53851 3.53975 3.54459 3.55345 3.55639 3.56093 3.56373 3.57528 3.57662 3.57852 3.58228 3.60026 3.60134 3.62443 3.63093 3.63168 3.63534 3.64409 3.65149 3.68316 3.68437 5.89834 5.89909 5.92465 5.92562 5.97805 5.97972 6.02556 32.20799</array>
                  <array dataType="xsd:double" dictRef="g:betaocc" size="85">-14.40335 -14.40208 -10.32015 -10.32009 -10.32002 -10.31903 -10.28011 -10.27964 -10.27954 -10.27866 -10.27834 -10.27698 -10.27667 -10.27656 -10.27624 -10.27558 -10.26982 -10.26956 -10.26953 -10.26907 -3.54126 -2.30464 -2.30252 -2.29975 -0.98669 -0.98377 -0.89872 -0.89777 -0.86830 -0.86579 -0.80940 -0.80660 -0.78236 -0.78093 -0.77236 -0.77072 -0.76249 -0.76195 -0.69028 -0.68668 -0.65588 -0.65510 -0.59590 -0.58957 -0.55774 -0.55416 -0.54481 -0.54118 -0.53190 -0.52626 -0.51928 -0.51746 -0.51093 -0.50844 -0.49512 -0.49324 -0.49019 -0.48792 -0.48689 -0.47769 -0.45969 -0.45915 -0.45778 -0.45674 -0.44860 -0.44213 -0.44157 -0.43556 -0.43164 -0.42643 -0.42358 -0.41413 -0.41309 -0.41223 -0.39547 -0.39336 -0.39293 -0.39105 -0.37907 -0.37780 -0.36859 -0.32748 -0.28240 -0.26937 -0.26400</array>
                  <array dataType="xsd:double" dictRef="g:betavirt" size="412">-0.00298 -0.00127 0.03007 0.03703 0.06755 0.07389 0.08442 0.09503 0.13778 0.13863 0.17023 0.18028 0.18419 0.19392 0.19430 0.19681 0.20195 0.20569 0.21055 0.21978 0.22402 0.22582 0.23446 0.23857 0.24462 0.24732 0.25069 0.25191 0.25547 0.26176 0.26747 0.27104 0.27251 0.27878 0.27954 0.28050 0.28599 0.28914 0.29281 0.29473 0.29858 0.30762 0.30970 0.31315 0.31754 0.32046 0.32174 0.32557 0.32730 0.33254 0.33656 0.34138 0.34835 0.35429 0.35857 0.35999 0.36121 0.37164 0.37466 0.37861 0.38018 0.38270 0.38753 0.39081 0.39689 0.40311 0.42302 0.43070 0.44399 0.44948 0.47036 0.49151 0.51455 0.52688 0.53813 0.59773 0.60016 0.60482 0.60848 0.61367 0.62487 0.62968 0.63110 0.65313 0.67083 0.67613 0.67967 0.68953 0.69028 0.70277 0.71770 0.72614 0.73935 0.74018 0.74039 0.74723 0.75769 0.75867 0.76629 0.77018 0.78244 0.78692 0.79407 0.81766 0.82241 0.83505 0.83906 0.84568 0.84982 0.85580 0.86058 0.86259 0.86924 0.87673 0.87830 0.88458 0.89840 0.89972 0.91550 0.92660 0.93101 0.94336 0.94885 0.95778 0.95887 0.96552 0.97217 0.98198 0.98480 0.98810 0.98904 0.99509 0.99683 1.00159 1.00637 1.00821 1.01037 1.01430 1.01757 1.02226 1.02501 1.03646 1.03771 1.04021 1.04839 1.05070 1.06122 1.06355 1.06972 1.07227 1.07611 1.08161 1.08270 1.08761 1.09932 1.10257 1.10313 1.11945 1.13106 1.13626 1.14627 1.14776 1.16288 1.16615 1.17919 1.18522 1.20616 1.20782 1.22734 1.25330 1.26032 1.28130 1.28959 1.29523 1.30642 1.32858 1.33834 1.37263 1.37733 1.38647 1.41254 1.42761 1.47351 1.48238 1.48808 1.50888 1.51999 1.52934 1.56867 1.57360 1.57461 1.58652 1.60708 1.64421 1.64723 1.65017 1.65348 1.66272 1.67108 1.68336 1.69207 1.70235 1.71744 1.72195 1.73942 1.74916 1.80325 1.83746 1.84491 1.84615 1.85384 1.86736 1.90021 1.90087 1.90975 1.91489 1.91776 1.92581 1.92953 1.93157 1.94717 1.95203 1.96727 1.96977 1.97206 1.98434 1.99503 1.99534 1.99999 2.00180 2.00522 2.02395 2.02975 2.03443 2.04020 2.04535 2.05115 2.05331 2.08055 2.08863 2.11028 2.11183 2.11239 2.11920 2.13805 2.14590 2.15665 2.15883 2.16149 2.16210 2.16620 2.16846 2.17613 2.17877 2.19431 2.19726 2.20293 2.20699 2.20805 2.21208 2.21407 2.21527 2.22644 2.22757 2.24626 2.25067 2.25774 2.25841 2.26126 2.26238 2.26525 2.26872 2.28008 2.28281 2.30918 2.31189 2.31474 2.31757 2.32316 2.32449 2.33697 2.34255 2.34787 2.35650 2.36057 2.36249 2.38129 2.38278 2.40905 2.42170 2.43787 2.44797 2.45647 2.46243 2.46378 2.46454 2.46880 2.48077 2.49921 2.50437 2.50937 2.51104 2.53036 2.53397 2.56148 2.58328 2.58891 2.59099 2.63344 2.64196 2.65935 2.67563 2.69706 2.69926 2.70601 2.70729 2.72721 2.73772 2.74560 2.74741 2.77364 2.77510 2.78353 2.78690 2.79324 2.79958 2.82422 2.82741 2.84099 2.84557 2.85170 2.85472 2.85902 2.86324 2.86946 2.87322 2.87948 2.88674 2.90521 2.91356 2.92957 2.93314 2.95569 2.95832 2.96869 2.97247 2.98375 2.98784 2.98949 2.99678 3.00012 3.00638 3.00986 3.01183 3.01386 3.01938 3.03583 3.03635 3.05440 3.05757 3.06418 3.06892 3.08365 3.08548 3.17752 3.19020 3.23148 3.23439 3.32411 3.33361 3.34985 3.35162 3.36317 3.36633 3.37624 3.38118 3.39742 3.41057 3.44153 3.44547 3.45246 3.45927 3.53393 3.53871 3.53994 3.54477 3.55361 3.55654 3.56113 3.56390 3.57544 3.57680 3.57871 3.58245 3.60043 3.60150 3.62467 3.63111 3.63183 3.63550 3.64429 3.65163 3.68329 3.68448 6.09087 6.09136 6.12128 6.12196 6.12456 6.13233 6.14844 32.32499</array>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">5-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0764 -0.2107 0.1079</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.2488</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-141.3989 -141.4415 -144.3391</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0651 -0.5190 -0.0299</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.9943 0.9517 -1.9460 0.0651 -0.5190 -0.0299</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.9003 -4.6385 -1.8601 0.0194 -2.4131 -0.5587 -0.1635 -2.9951 -0.2928 -8.3838</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7539.6672 -1898.0341 -1320.2919 3.4503 -5.4358 -0.4972 0.1265 -16.7397 0.2321 -1558.1414 -1478.6182 -523.6435 0.6249 -4.5067 -0.0351</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">C18H36FeN2(5)</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="5">
                        <atomArray>
                           <atom elementType="Fe"
                                 id="a1"
                                 x3="-0.000578"
                                 y3="-0.011375"
                                 z3="0.004705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.871655"
                                 y3="0.020746"
                                 z3="-0.054983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.59701"
                                 y3="-0.970525"
                                 z3="-0.858424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.613032"
                                 y3="1.047206"
                                 z3="0.687679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.784986"
                                 y3="-1.557721"
                                 z3="-0.069736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.798421"
                                 y3="0.42318"
                                 z3="1.451721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.655789"
                                 y3="-0.474913"
                                 z3="0.563101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.610337"
                                 y3="-2.108069"
                                 z3="-1.166388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.640037"
                                 y3="1.653428"
                                 z3="1.711559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.077077"
                                 y3="-0.410064"
                                 z3="-2.215015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.101724"
                                 y3="2.205384"
                                 z3="-0.209783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.385486"
                                 y3="-2.194738"
                                 z3="0.730749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.395832"
                                 y3="-0.183559"
                                 z3="2.273848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.381779"
                                 y3="-2.201522"
                                 z3="-0.727281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.405212"
                                 y3="1.217403"
                                 z3="1.903209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-5.455189"
                                 y3="-0.934473"
                                 z3="1.154284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.153249"
                                 y3="0.118404"
                                 z3="-0.213849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.085211"
                                 y3="-2.899298"
                                 z3="-1.755301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.127301"
                                 y3="2.428345"
                                 z3="2.312014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.758082"
                                 y3="-1.742043"
                                 z3="-1.760099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.785445"
                                 y3="2.134394"
                                 z3="1.209679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.231818"
                                 y3="-2.55551"
                                 z3="-0.239964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.26184"
                                 y3="0.883491"
                                 z3="2.39391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.434713"
                                 y3="-1.217925"
                                 z3="-2.863311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.473302"
                                 y3="3.036588"
                                 z3="0.399934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.892481"
                                 y3="0.306893"
                                 z3="-2.107881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.909748"
                                 y3="1.90599"
                                 z3="-0.878976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.247784"
                                 y3="0.098649"
                                 z3="-2.71682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.273933"
                                 y3="2.568327"
                                 z3="-0.827045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a30"
                                 x3="1.870937"
                                 y3="0.03087"
                                 z3="0.047091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="2.600073"
                                 y3="-0.715887"
                                 z3="1.079159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.609414"
                                 y3="0.833164"
                                 z3="-0.935084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.78725"
                                 y3="-1.484909"
                                 z3="0.464434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.796492"
                                 y3="0.038306"
                                 z3="-1.515366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="4.655824"
                                 y3="-0.600474"
                                 z3="-0.426844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="1.617712"
                                 y3="-1.736445"
                                 z3="1.675256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="1.634814"
                                 y3="1.154789"
                                 z3="-2.079489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="3.081891"
                                 y3="0.17926"
                                 z3="2.241926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="3.096628"
                                 y3="2.18309"
                                 z3="-0.364328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.385582"
                                 y3="-2.304826"
                                 z3="-0.145869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.396807"
                                 y3="-0.75886"
                                 z3="-2.156473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.385421"
                                 y3="-1.939428"
                                 z3="1.263579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.401731"
                                 y3="0.692986"
                                 z3="-2.154157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.455203"
                                 y3="-1.195732"
                                 z3="-0.881131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.153137"
                                 y3="0.173219"
                                 z3="0.170757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.094146"
                                 y3="-2.337021"
                                 z3="2.456816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.124096"
                                 y3="1.736492"
                                 z3="-2.867388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.759407"
                                 y3="-1.231359"
                                 z3="2.146259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.788073"
                                 y3="1.759921"
                                 z3="-1.719965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.247141"
                                 y3="-2.418445"
                                 z3="0.901428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.246178"
                                 y3="0.234035"
                                 z3="-2.530054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.447839"
                                 y3="-0.432095"
                                 z3="3.07449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.4609"
                                 y3="2.834135"
                                 z3="-1.166924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.892199"
                                 y3="0.848442"
                                 z3="1.948394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.909158"
                                 y3="2.066626"
                                 z3="0.354511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="2.252088"
                                 y3="0.796646"
                                 z3="2.600263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="2.26926"
                                 y3="2.687471"
                                 z3="0.144998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a38" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a32 a39" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a37" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a41" order="S"/>
                           <bond atomRefs2="a34 a43" order="S"/>
                           <bond atomRefs2="a35 a45" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a36 a50" order="S"/>
                           <bond atomRefs2="a36 a46" order="S"/>
                           <bond atomRefs2="a37 a49" order="S"/>
                           <bond atomRefs2="a37 a51" order="S"/>
                           <bond atomRefs2="a37 a47" order="S"/>
                           <bond atomRefs2="a38 a52" order="S"/>
                           <bond atomRefs2="a38 a56" order="S"/>
                           <bond atomRefs2="a38 a54" order="S"/>
                           <bond atomRefs2="a39 a53" order="S"/>
                           <bond atomRefs2="a39 a57" order="S"/>
                           <bond atomRefs2="a39 a55" order="S"/>
                        </bondArray>
                        <formula concise="C18H36FeN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.0509999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/2C9H18N.Fe/c2*1-8(2)6-5-7-9(3,4)10-8;/h2*5-7H2,1-4H3;/q2*-1;+2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,9,11,7,5,6,3,4,2;36,38,37,39,35,33,34,31,32,30;1/E:2*(1,2,3,4)(6,7)(8,9);/CRV:2*10-1;/rA:57FeNCCCCCCCCCHHHHHHHHHHHHHHHHHHNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s3;s4;s5;s6;s5;s6;s7;s7;s8;s9;s8;s9;s8;s9;s10;s11;s10;s11;s10;s11;s1;s30;s30;s31;s32;s33s34;s31;s32;s31;s32;s33;s34;s33;s34;s35;s35;s36;s37;s36;s37;s36;s37;s38;s39;s38;s39;s38;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5327909 0.1637041 0.1636418</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 512 512 512 512 512 MxSgAt= 57 MxSgA2= 57.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     </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="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 512 512 512 512 512 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.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0276</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">Fe N C C C C C C C C C H H H H H H H H H H H H H H H H H H N C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="57">57 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00002 0.02812 -0.00001 -0.00270 0.00368 0.00295 -0.00027 0.00198 -0.00045 0.00883 0.00859 -0.00009 -0.00007 0.00040 0.00025 0.00016 0.00003 0.00028 0.00006 0.00059 0.00054 0.00009 0.00012 0.00050 0.00053 -0.00017 -0.00017 -0.00016 -0.00015 0.02670 -0.00014 -0.00278 0.00445 0.00366 -0.00029 0.00134 -0.00095 0.00797 0.00834 -0.00009 -0.00009 0.00047 0.00032 0.00019 0.00003 0.00032 -0.00003 0.00068 0.00040 0.00019 0.00007 0.00041 0.00047 -0.00016 -0.00016 -0.00016 -0.00015</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00066 2.27175 -0.00167 -0.75744 1.03542 0.82815 -0.07699 0.55727 -0.12698 2.48138 2.41517 -0.10020 -0.07823 0.44958 0.28436 0.18253 0.02895 0.31156 0.06677 0.65855 0.60452 0.10435 0.12852 0.56361 0.59090 -0.18963 -0.18471 -0.18118 -0.16853 2.15657 -0.03833 -0.78136 1.25140 1.02730 -0.08152 0.37755 -0.26564 2.23882 2.34465 -0.10069 -0.09663 0.52635 0.35455 0.21164 0.03195 0.35920 -0.02833 0.76477 0.44514 0.21784 0.08078 0.45817 0.52843 -0.17470 -0.18201 -0.17611 -0.16621</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00024 0.81062 -0.00059 -0.27027 0.36946 0.29550 -0.02747 0.19885 -0.04531 0.88542 0.86179 -0.03575 -0.02791 0.16042 0.10147 0.06513 0.01033 0.11117 0.02383 0.23499 0.21571 0.03724 0.04586 0.20111 0.21085 -0.06766 -0.06591 -0.06465 -0.06014 0.76952 -0.01368 -0.27881 0.44653 0.36656 -0.02909 0.13472 -0.09479 0.79887 0.83663 -0.03593 -0.03448 0.18782 0.12651 0.07552 0.01140 0.12817 -0.01011 0.27289 0.15884 0.07773 0.02883 0.16349 0.18856 -0.06234 -0.06495 -0.06284 -0.05931</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00022 0.75777 -0.00056 -0.25265 0.34538 0.27624 -0.02568 0.18589 -0.04236 0.82770 0.80561 -0.03342 -0.02609 0.14996 0.09485 0.06089 0.00966 0.10392 0.02227 0.21967 0.20165 0.03481 0.04287 0.18800 0.19710 -0.06325 -0.06161 -0.06044 -0.05622 0.71935 -0.01278 -0.26063 0.41742 0.34267 -0.02719 0.12594 -0.08861 0.74679 0.78209 -0.03359 -0.03223 0.17557 0.11827 0.07060 0.01066 0.11982 -0.00945 0.25510 0.14848 0.07266 0.02695 0.15283 0.17627 -0.05827 -0.06071 -0.05874 -0.05544</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">-2.757538 -0.089403 0.034785 0.027368 0.019124 0.016405 0.011676 0.000720 -0.008044 0.006446 0.003166 0.008618 0.007020 0.007262 0.005678 0.006086 0.009243 -0.000295 -0.003318 -0.019074 -0.026236 -0.005608 -0.012473 0.003745 0.001921 0.009193 0.008339 0.003031 0.000177 -0.071769 0.031793 0.029815 0.020003 0.018866 0.012006 -0.002516 -0.002874 0.003810 0.003511 0.008911 0.008685 0.006728 0.006632 0.006383 0.009077 -0.001695 -0.001458 -0.022970 -0.021070 -0.008339 -0.007686 0.002437 0.002413 0.007829 0.007758 0.000220 0.000160</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="57">1.523839 -0.089953 -0.014370 -0.005704 -0.008170 -0.010212 -0.006085 0.017012 0.005897 -0.016157 0.008783 -0.002289 -0.008734 -0.002395 -0.002998 -0.003342 -0.004514 0.006171 0.003882 0.021575 0.041821 0.027812 -0.013978 -0.004105 0.004128 -0.006986 -0.002160 -0.014554 0.010627 -0.094883 -0.014233 -0.006255 -0.008085 -0.010590 -0.006029 0.018366 0.005723 -0.015653 0.006758 -0.001738 -0.008478 -0.002033 -0.003027 -0.003281 -0.004530 0.006910 0.003543 0.018996 0.038333 0.033175 -0.012135 -0.004054 0.003591 -0.007075 -0.002631 -0.014472 0.009001</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="57">1.233699 0.179356 -0.020415 -0.021664 -0.010954 -0.006193 -0.005591 -0.017732 0.002147 0.009712 -0.011948 -0.006329 0.001714 -0.004866 -0.002680 -0.002744 -0.004728 -0.005876 -0.000564 -0.002500 -0.015585 -0.022204 0.026451 0.000360 -0.006048 -0.002207 -0.006179 0.011523 -0.010804 0.166652 -0.017560 -0.023560 -0.011917 -0.008275 -0.005977 -0.015850 -0.002850 0.011843 -0.010268 -0.007173 -0.000207 -0.004694 -0.003604 -0.003102 -0.004548 -0.005215 -0.002085 0.003974 -0.017263 -0.024835 0.019821 0.001617 -0.006004 -0.000754 -0.005127 0.014253 -0.009162</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">0.040713 0.004935 0.026579 -0.030404 0.010255 -0.004145 0.000512 0.030661 -0.021130 0.001948 -0.020398 0.010382 -0.001154 0.005926 -0.004613 0.000832 -0.001290 0.011123 -0.008585 0.025041 -0.019195 0.026642 -0.010264 0.004332 -0.009467 -0.002131 -0.009100 0.000588 -0.017776 -0.046248 -0.026493 0.029880 -0.011642 0.003160 -0.001029 -0.030668 0.022573 -0.002357 0.019205 -0.011152 0.001131 -0.006247 0.004568 -0.001136 0.000827 -0.010711 0.009266 -0.020045 0.022679 -0.028341 0.012175 -0.004178 0.009333 0.001717 0.008275 -0.000712 0.016693</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="57">-0.184960 -0.022256 0.019066 -0.017042 -0.004341 -0.012047 -0.003152 0.010640 -0.020901 0.021192 0.005327 -0.005627 -0.012548 0.001198 -0.005347 -0.002566 0.000220 0.005182 -0.007011 0.018622 -0.009482 -0.001379 -0.022098 0.008439 -0.000759 0.009398 0.005059 0.019396 0.006130 -0.077190 0.022890 -0.012509 -0.002605 -0.010461 -0.001733 0.012692 -0.019961 0.020422 0.006919 -0.004525 -0.011554 0.002078 -0.004429 -0.001860 0.001337 0.005511 -0.006854 0.016859 -0.009888 0.000209 -0.023665 0.008570 0.000035 0.010074 0.006074 0.018585 0.007205</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="57">-0.014151 -0.285173 0.010911 0.011190 -0.001024 0.002205 -0.000057 0.014202 0.027281 -0.000341 -0.009711 -0.003900 0.000605 0.000800 0.002373 -0.000192 0.000038 0.007107 0.010893 0.041196 0.037262 -0.002799 0.023571 0.003571 0.001164 -0.000914 -0.002583 -0.000037 -0.009811 0.273079 -0.013185 -0.008079 0.000481 -0.001393 0.000061 -0.018051 -0.023005 -0.000405 0.010865 0.003401 -0.000394 -0.001394 -0.001798 0.000175 0.000018 -0.008370 -0.009289 -0.044289 -0.030824 0.000076 -0.022219 -0.004032 -0.000221 0.000853 0.003048 -0.000261 0.010936</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">0.9989 -0.0093 0.0462 -0.0456 0.0565 0.9974 0.0119 0.9984 -0.056</matrix>
                     <vector3 dictRef="g:coupling.au">-2.7665 1.2413 1.5251</vector3>
                     <vector3 dictRef="g:coupling.mhz">-47.895 21.491 26.404</vector3>
                     <vector3 dictRef="g:coupling.g">-17.09 7.669 9.422</vector3>
                     <vector3 dictRef="g:coupling.ten">-15.976 7.169 8.807</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Fe</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">57</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0428 0.8431 0.536 0.998 -0.0616 0.0172 -0.0476 -0.5342 0.844</matrix>
                     <vector3 dictRef="g:coupling.au">-0.271 -0.0901 0.3611</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.452 -3.475 13.926</vector3>
                     <vector3 dictRef="g:coupling.g">-3.729 -1.24 4.969</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.486 -1.159 4.645</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0555 -0.6662 0.7437 -0.4817 0.6346 0.6043 0.8746 0.3918 0.2857</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0288 -0.0242 0.0529</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.86 -3.241 7.101</vector3>
                     <vector3 dictRef="g:coupling.g">-1.377 -1.157 2.534</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.288 -1.081 2.369</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">0.1097 -0.3278 0.9384 0.5527 0.8047 0.2165 0.8261 -0.4949 -0.2694</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0276 -0.0236 0.0511</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.699 -3.164 6.863</vector3>
                     <vector3 dictRef="g:coupling.g">-1.32 -1.129 2.449</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.234 -1.055 2.289</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">0.3146 -0.6682 0.6742 -0.1244 0.6751 0.7272 0.9411 0.3126 -0.1293</matrix>
                     <vector3 dictRef="g:coupling.au">-0.012 -0.0112 0.0231</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.605 -1.498 3.103</vector3>
                     <vector3 dictRef="g:coupling.g">-0.573 -0.534 1.107</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.536 -0.5 1.035</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">0.2939 -0.4557 0.8402 0.2997 0.8786 0.3717 0.9076 -0.1425 -0.3948</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0116 -0.0107 0.0223</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.557 -1.435 2.992</vector3>
                     <vector3 dictRef="g:coupling.g">-0.556 -0.512 1.068</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.519 -0.479 0.998</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">0.1679 -0.4501 0.877 0.0538 0.8925 0.4478 0.9843 0.028 -0.174</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0062 -0.0061 0.0122</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.827 -0.816 1.644</vector3>
                     <vector3 dictRef="g:coupling.g">-0.295 -0.291 0.586</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.276 -0.272 0.548</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5528 0.6208 -0.5559 -0.5922 0.1767 0.7862 0.5863 0.7638 0.2699</matrix>
                     <vector3 dictRef="g:coupling.au">-0.023 -0.0226 0.0456</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.088 -3.027 6.114</vector3>
                     <vector3 dictRef="g:coupling.g">-1.102 -1.08 2.182</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.03 -1.01 2.04</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7389 -0.0861 0.6682 0.4799 0.7634 -0.4323 -0.4729 0.6401 0.6055</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0245 -0.0228 0.0473</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.285 -3.064 6.349</vector3>
                     <vector3 dictRef="g:coupling.g">-1.172 -1.093 2.266</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.096 -1.022 2.118</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.312 0.9138 0.2599 0.6637 0.4054 -0.6287 0.6799 0.0236 0.7329</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0169 -0.0124 0.0294</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.27 -1.669 3.94</vector3>
                     <vector3 dictRef="g:coupling.g">-0.81 -0.596 1.406</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.757 -0.557 1.314</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">0.4099 0.5873 0.6979 -0.6641 -0.3323 0.6697 -0.6252 0.738 -0.2538</matrix>
                     <vector3 dictRef="g:coupling.au">-0.017 -0.0124 0.0294</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.28 -1.666 3.946</vector3>
                     <vector3 dictRef="g:coupling.g">-0.814 -0.594 1.408</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.761 -0.556 1.316</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">-0.2677 0.7671 0.583 0.5082 -0.4017 0.7618 0.8186 0.5002 -0.2823</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0089 -0.008 0.0169</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.736 -4.282 9.018</vector3>
                     <vector3 dictRef="g:coupling.g">-1.69 -1.528 3.218</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.58 -1.428 3.008</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3322 0.8792 0.3415 0.5359 -0.4739 0.6987 0.7762 -0.0491 -0.6286</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0089 -0.0083 0.0173</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.767 -4.439 9.207</vector3>
                     <vector3 dictRef="g:coupling.g">-1.701 -1.584 3.285</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.59 -1.481 3.071</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3219 0.79 -0.5217 -0.2979 0.4385 0.8479 0.8987 0.4284 0.0941</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0049 0.0102</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.848 -2.6 5.449</vector3>
                     <vector3 dictRef="g:coupling.g">-1.016 -0.928 1.944</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.95 -0.867 1.817</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3116 -0.3014 0.9011 0.451 0.8816 0.1388 0.8363 -0.3632 -0.4107</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.005 0.0103</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.84 -2.659 5.499</vector3>
                     <vector3 dictRef="g:coupling.g">-1.013 -0.949 1.962</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.947 -0.887 1.834</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">0.2582 -0.5809 0.772 0.086 0.8097 0.5805 0.9623 0.0835 -0.259</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0034 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.845 -1.809 3.654</vector3>
                     <vector3 dictRef="g:coupling.g">-0.658 -0.646 1.304</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.615 -0.604 1.219</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">-0.0529 -0.4195 0.9062 0.0774 0.903 0.4226 0.9956 -0.0925 0.0153</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 -0.0046 0.0094</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.539 -2.458 4.997</vector3>
                     <vector3 dictRef="g:coupling.g">-0.906 -0.877 1.783</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.847 -0.82 1.667</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">-0.0328 -0.4005 0.9157 0.8269 -0.5256 -0.2002 0.5615 0.7506 0.3484</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0092 -0.0086 0.0178</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.893 -4.599 9.492</vector3>
                     <vector3 dictRef="g:coupling.g">-1.746 -1.641 3.387</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.632 -1.534 3.166</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0014 -0.6319 0.775 0.8909 0.3528 0.286 -0.4542 0.6901 0.5635</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0095 -0.009 0.0184</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.047 -4.785 9.832</vector3>
                     <vector3 dictRef="g:coupling.g">-1.801 -1.707 3.508</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.683 -1.596 3.279</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.04 -0.6109 0.7907 0.9355 -0.2551 -0.2445 0.3511 0.7495 0.5613</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0334 -0.0308 0.0642</vector3>
                     <vector3 dictRef="g:coupling.mhz">-17.813 -16.417 34.231</vector3>
                     <vector3 dictRef="g:coupling.g">-6.356 -5.858 12.214</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.942 -5.476 11.418</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0122 -0.4389 0.8984 0.9736 0.2102 0.0894 -0.2281 0.8736 0.4299</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0339 -0.0313 0.0652</vector3>
                     <vector3 dictRef="g:coupling.mhz">-18.097 -16.674 34.77</vector3>
                     <vector3 dictRef="g:coupling.g">-6.457 -5.95 12.407</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.036 -5.562 11.598</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0409 0.0773 0.9962 0.8744 -0.4796 0.0731 0.4834 0.8741 -0.048</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0224 -0.0203 0.0427</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.933 -10.85 22.783</vector3>
                     <vector3 dictRef="g:coupling.g">-4.258 -3.872 8.13</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.98 -3.619 7.6</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.034 0.9135 -0.4053 0.9252 0.1246 0.3583 -0.3778 0.3872 0.841</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0248 -0.0224 0.0472</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.242 -11.959 25.201</vector3>
                     <vector3 dictRef="g:coupling.g">-4.725 -4.267 8.992</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.417 -3.989 8.406</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">-0.6268 -0.0268 0.7787 -0.2649 0.9472 -0.1805 0.7328 0.3194 0.6008</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0066 -0.006 0.0126</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.498 -3.2 6.697</vector3>
                     <vector3 dictRef="g:coupling.g">-1.248 -1.142 2.39</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.167 -1.067 2.234</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">0.66 0.6272 -0.4135 0.3542 0.2256 0.9075 -0.6625 0.7454 0.0733</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0066 -0.0061 0.0127</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.522 -3.231 6.753</vector3>
                     <vector3 dictRef="g:coupling.g">-1.257 -1.153 2.41</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.175 -1.078 2.253</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">-0.4676 -0.5095 0.7223 -0.1718 0.854 0.4912 0.8671 -0.1056 0.4869</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 -0.0071 0.0147</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.08 -3.779 7.859</vector3>
                     <vector3 dictRef="g:coupling.g">-1.456 -1.348 2.804</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.361 -1.261 2.621</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4531 -0.3516 0.8192 0.3029 0.8035 0.5125 0.8384 -0.4804 0.2576</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0079 -0.0072 0.0151</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.199 -3.862 8.061</vector3>
                     <vector3 dictRef="g:coupling.g">-1.498 -1.378 2.876</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.401 -1.288 2.689</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.18 0.9744 0.1347 0.7579 0.2247 -0.6124 0.627 0.0081 0.779</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0147 -0.0125 0.0271</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.826 -6.652 14.478</vector3>
                     <vector3 dictRef="g:coupling.g">-2.793 -2.374 5.166</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.611 -2.219 4.829</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2396 0.4908 0.8377 0.7873 0.4066 -0.4634 -0.5681 0.7706 -0.289</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0148 -0.0126 0.0274</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.896 -6.729 14.625</vector3>
                     <vector3 dictRef="g:coupling.g">-2.817 -2.401 5.218</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.634 -2.244 4.878</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.011 0.8452 -0.5343 0.9787 0.1187 0.1676 -0.2051 0.5211 0.8285</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2669 -0.0906 0.3575</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.294 -3.494 13.788</vector3>
                     <vector3 dictRef="g:coupling.g">-3.673 -1.247 4.92</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.434 -1.166 4.599</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0236 0.6842 0.7289 0.5282 0.6105 -0.5902 0.8488 -0.3989 0.3469</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0292 -0.0244 0.0536</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.918 -3.275 7.193</vector3>
                     <vector3 dictRef="g:coupling.g">-1.398 -1.169 2.567</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.307 -1.092 2.399</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0545 0.2961 0.9536 -0.5203 0.8236 -0.226 0.8523 0.4838 -0.1989</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0268 -0.0229 0.0497</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.594 -3.075 6.669</vector3>
                     <vector3 dictRef="g:coupling.g">-1.282 -1.097 2.38</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.199 -1.026 2.225</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">0.305 0.7142 0.63 -0.1614 -0.6132 0.7733 0.9386 -0.3375 -0.0718</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0126 -0.0118 0.0244</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.695 -1.577 3.273</vector3>
                     <vector3 dictRef="g:coupling.g">-0.605 -0.563 1.168</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.565 -0.526 1.092</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2813 0.2885 0.9152 -0.1866 0.952 -0.2427 0.9413 0.1025 -0.3216</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0119 -0.0109 0.0228</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.601 -1.457 3.057</vector3>
                     <vector3 dictRef="g:coupling.g">-0.571 -0.52 1.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.534 -0.486 1.02</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.11 0.4444 0.8891 0.008 0.8941 -0.4479 0.9939 -0.0563 -0.0948</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0062 -0.0061 0.0122</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.827 -0.814 1.641</vector3>
                     <vector3 dictRef="g:coupling.g">-0.295 -0.291 0.586</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.276 -0.272 0.547</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7689 0.6184 0.1623 -0.3269 0.1621 0.931 -0.5494 0.7689 -0.3269</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0245 -0.0235 0.048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.288 -3.147 6.435</vector3>
                     <vector3 dictRef="g:coupling.g">-1.173 -1.123 2.296</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.097 -1.05 2.146</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">0.6353 0.1132 0.764 -0.5526 0.7577 0.3472 0.5395 0.6427 -0.5439</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0229 -0.0213 0.0441</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.067 -2.856 5.923</vector3>
                     <vector3 dictRef="g:coupling.g">-1.094 -1.019 2.113</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.023 -0.953 1.976</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">0.3418 0.9102 -0.2338 0.692 -0.4121 -0.5927 0.6359 -0.0408 0.7707</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0164 -0.0123 0.0287</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.205 -1.648 3.853</vector3>
                     <vector3 dictRef="g:coupling.g">-0.787 -0.588 1.375</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.736 -0.55 1.285</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">0.3584 -0.6227 0.6955 0.6882 -0.3272 -0.6476 0.6308 0.7107 0.3113</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0164 -0.0121 0.0286</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.205 -1.628 3.833</vector3>
                     <vector3 dictRef="g:coupling.g">-0.787 -0.581 1.368</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.735 -0.543 1.278</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3229 0.7537 -0.5725 0.4692 0.3979 0.7884 0.822 -0.5231 -0.2251</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0091 -0.0081 0.0172</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.855 -4.348 9.203</vector3>
                     <vector3 dictRef="g:coupling.g">-1.732 -1.551 3.284</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.619 -1.45 3.07</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.308 0.873 -0.3781 0.4759 0.4855 0.7334 0.8238 0.0459 -0.565</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0087 -0.008 0.0167</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.645 -4.25 8.895</vector3>
                     <vector3 dictRef="g:coupling.g">-1.658 -1.517 3.174</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.549 -1.418 2.967</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">0.2905 0.7608 0.5803 -0.3895 -0.4599 0.798 0.874 -0.4578 0.1628</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0049 0.0104</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.925 -2.617 5.542</vector3>
                     <vector3 dictRef="g:coupling.g">-1.044 -0.934 1.978</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.976 -0.873 1.849</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2781 0.1884 0.9419 -0.3915 0.9177 -0.0679 0.8771 0.3499 -0.329</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0048 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.813 -2.584 5.397</vector3>
                     <vector3 dictRef="g:coupling.g">-1.004 -0.922 1.926</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.938 -0.862 1.8</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">0.2158 0.5095 0.833 -2.0E-4 0.8531 -0.5218 0.9764 -0.1124 -0.1842</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0034 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.855 -1.808 3.663</vector3>
                     <vector3 dictRef="g:coupling.g">-0.662 -0.645 1.307</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.619 -0.603 1.222</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">-0.1128 0.4345 0.8936 -0.0115 0.8987 -0.4384 0.9936 0.0597 0.0963</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0045 0.0093</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.512 -2.427 4.939</vector3>
                     <vector3 dictRef="g:coupling.g">-0.896 -0.866 1.762</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.838 -0.81 1.647</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">-0.0509 0.4274 0.9026 0.8562 0.4839 -0.1809 -0.5141 0.7636 -0.3906</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0095 -0.0089 0.0184</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.063 -4.755 9.818</vector3>
                     <vector3 dictRef="g:coupling.g">-1.807 -1.697 3.503</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.689 -1.586 3.275</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0256 0.6078 0.7937 0.8536 -0.4 0.3338 0.5203 0.686 -0.5086</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 -0.0085 0.0175</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.79 -4.525 9.315</vector3>
                     <vector3 dictRef="g:coupling.g">-1.709 -1.614 3.324</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.598 -1.509 3.107</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0196 0.6495 0.7601 0.9576 0.2064 -0.2011 -0.2875 0.7318 -0.6179</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0334 -0.0308 0.0643</vector3>
                     <vector3 dictRef="g:coupling.mhz">-17.841 -16.451 34.292</vector3>
                     <vector3 dictRef="g:coupling.g">-6.366 -5.87 12.236</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.951 -5.487 11.438</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0711 0.4246 0.9026 0.9534 -0.237 0.1865 0.2931 0.8738 -0.388</matrix>
                     <vector3 dictRef="g:coupling.au">-0.031 -0.0286 0.0596</vector3>
                     <vector3 dictRef="g:coupling.mhz">-16.532 -15.282 31.814</vector3>
                     <vector3 dictRef="g:coupling.g">-5.899 -5.453 11.352</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.515 -5.098 10.612</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0913 -0.0459 0.9948 0.8872 0.45 0.1022 -0.4523 0.8919 -4.0E-4</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0249 -0.0227 0.0475</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.263 -12.106 25.369</vector3>
                     <vector3 dictRef="g:coupling.g">-4.733 -4.32 9.052</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.424 -4.038 8.462</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">-0.0138 0.8928 0.4501 0.8915 -0.1929 0.4098 -0.4528 -0.407 0.7933</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0235 -0.0212 0.0447</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.552 -11.311 23.863</vector3>
                     <vector3 dictRef="g:coupling.g">-4.479 -4.036 8.515</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.187 -3.773 7.96</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.672 0.0664 0.7375 0.2857 0.9421 0.1756 0.6832 -0.3287 0.6521</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0066 -0.0061 0.0126</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.497 -3.24 6.738</vector3>
                     <vector3 dictRef="g:coupling.g">-1.248 -1.156 2.404</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.167 -1.081 2.247</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">0.6699 -0.6328 -0.3884 0.2879 -0.2608 0.9215 0.6844 0.7291 -0.0075</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0064 -0.0059 0.0124</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.427 -3.164 6.591</vector3>
                     <vector3 dictRef="g:coupling.g">-1.223 -1.129 2.352</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.143 -1.055 2.199</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4928 0.5715 0.6561 0.2563 0.8159 -0.5183 0.8316 0.0872 0.5485</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 -0.0071 0.0147</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.042 -3.776 7.818</vector3>
                     <vector3 dictRef="g:coupling.g">-1.442 -1.347 2.79</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.348 -1.26 2.608</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">-0.4959 0.3326 0.8022 -0.2564 0.8265 -0.5012 0.8297 0.4542 0.3246</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 -0.007 0.0147</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.065 -3.759 7.824</vector3>
                     <vector3 dictRef="g:coupling.g">-1.45 -1.341 2.792</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.356 -1.254 2.61</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">0.1883 0.9756 -0.1125 0.8007 -0.2189 -0.5577 0.5688 -0.0149 0.8224</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0146 -0.0125 0.0271</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.779 -6.686 14.465</vector3>
                     <vector3 dictRef="g:coupling.g">-2.776 -2.386 5.162</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.595 -2.23 4.825</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">-3.00739323e-02 -8.28992505e-02 4.24561480e-02</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">26 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000590178 0.003473587 0.001620422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002592997 0.000691235 -0.002158709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001528333 0.001380031 0.000914952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001315126 -0.001326814 0.000382814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000661909 -0.000714005 0.000181578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000379180 -0.000295982 0.000120359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000074763 -0.000102690 -0.000217126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002245512 0.000660399 -0.000250947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001152298 -0.002798657 -0.001443892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000161116 -0.000381320 -0.001011347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000235749 0.000397662 0.000142468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000073290 -0.000017752 -0.000075262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006435 -0.000093628 -0.000072373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000118919 0.000139966 -0.000225313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000164700 0.000184872 0.000077084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014952 -0.000068189 0.000051976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000174550 0.000033702 0.000081896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000075389 -0.000332836 0.000177718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000774146 -0.000989118 0.000081111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000917936 0.000991463 0.000026403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000217905 -0.001360473 0.001366923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000442275 0.000059383 -0.000191345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000133614 0.000601947 -0.000630831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000497169 -0.000151769 0.000458256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000108596 0.000146914 0.000230938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000069639 -0.000292946 0.000062171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000137373 0.000008767 -0.000104202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002088 0.000432402 0.000486697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007516 0.000055858 0.000130191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000561982 -0.004873610 0.000046517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000150584 0.000459616 0.001618856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000106671 0.001456139 -0.001953334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000413339 0.000756563 -0.000363996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001878935 0.001324367 -0.000320408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000467148 -0.000542333 -0.000269197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000859323 0.000835609 0.002031226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001387486 -0.000350220 -0.002557915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000078227 -0.000383768 -0.000162523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000361869 -0.000522212 0.000564021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000227684 -0.000246020 -0.000684335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000158 -0.000853777 0.000954703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000398475 -0.000365678 0.000137347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000581966 -0.000390945 0.000109505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000137077 0.000023416 0.000008618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000154464 0.000119071 0.000384235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000731024 0.000616484 0.000213140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000940483 0.000498218 -0.000221781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000139093 0.001267591 0.000161549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020833 0.000855165 -0.000368260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000405487 -0.000358499 -0.000498478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000806404 0.000339641 0.001070188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000182856 0.000014454 -0.000025482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000356504 0.000090079 0.000100654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000083181 0.000003367 -0.000056360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000037660 0.000032129 -0.000119663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000015568 0.000009302 -0.000129420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000052786 -0.000146157 0.000117982</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.004873610</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000872613</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">6.0277</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0127</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
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               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0127</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0127</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0127</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0127</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0127</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0127</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0127</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0127</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0127</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0127</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0127</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0127</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0127</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0127</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0125</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0127</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0127</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0127</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0127</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">-940.390681653440</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.390681656530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.390681659451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.390681662067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.390681671378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.390681692784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.390681712058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.390681714010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.390681714070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.390681714071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.390681714070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.390681714081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.390681714063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.390681714071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.390681714086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-940.390681714</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">6.0126</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.818066763669e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.459027330177e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.497601636022e+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=      848216 IEndB=      848216 NGot= 13421772800 MDV= 13421201815</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX= 13421201815 LenY= 13420928809</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">6.0126</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">Fe N C C C C C C C C C H H H H H H H H H H H H H H H H H H N C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="57">57 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00002 0.00878 0.00223 0.00174 0.00292 0.00281 0.00013 0.01478 0.01488 0.00687 0.00679 -0.00006 -0.00005 0.00038 0.00037 0.00013 0.00003 0.00211 0.00208 0.00146 0.00148 0.00036 0.00030 0.00039 0.00038 -0.00012 -0.00012 -0.00011 -0.00011 0.00873 0.00224 0.00174 0.00290 0.00277 0.00013 0.01472 0.01468 0.00687 0.00684 -0.00006 -0.00006 0.00039 0.00036 0.00013 0.00003 0.00201 0.00213 0.00144 0.00147 0.00026 0.00038 0.00039 0.00038 -0.00012 -0.00012 -0.00011 -0.00011</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00088 0.70882 0.62683 0.48830 0.82111 0.78959 0.03748 4.15384 4.18152 1.93108 1.90762 -0.06327 -0.06141 0.42958 0.40910 0.14876 0.03284 2.35426 2.32110 1.63421 1.65207 0.39936 0.33183 0.43523 0.42045 -0.13212 -0.13085 -0.11903 -0.12814 0.70480 0.63073 0.48980 0.81407 0.77892 0.03718 4.13607 4.12611 1.93143 1.92200 -0.06171 -0.06154 0.43282 0.40151 0.14726 0.03230 2.24242 2.37835 1.61456 1.63811 0.29602 0.42151 0.43551 0.42503 -0.13352 -0.13147 -0.12440 -0.12376</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00031 0.25292 0.22367 0.17424 0.29299 0.28175 0.01337 1.48219 1.49207 0.68906 0.68068 -0.02258 -0.02191 0.15329 0.14598 0.05308 0.01172 0.84006 0.82823 0.58313 0.58950 0.14250 0.11841 0.15530 0.15003 -0.04714 -0.04669 -0.04247 -0.04572 0.25149 0.22506 0.17477 0.29048 0.27794 0.01327 1.47585 1.47230 0.68918 0.68582 -0.02202 -0.02196 0.15444 0.14327 0.05255 0.01153 0.80015 0.84865 0.57611 0.58452 0.10563 0.15040 0.15540 0.15166 -0.04764 -0.04691 -0.04439 -0.04416</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00029 0.23644 0.20909 0.16288 0.27389 0.26338 0.01250 1.38557 1.39480 0.64414 0.63631 -0.02110 -0.02048 0.14329 0.13646 0.04962 0.01095 0.78530 0.77423 0.54511 0.55107 0.13321 0.11069 0.14518 0.14025 -0.04407 -0.04365 -0.03970 -0.04274 0.23509 0.21039 0.16338 0.27154 0.25982 0.01240 1.37964 1.37632 0.64426 0.64111 -0.02058 -0.02053 0.14437 0.13393 0.04912 0.01078 0.74799 0.79333 0.53856 0.54641 0.09874 0.14060 0.14527 0.14177 -0.04454 -0.04386 -0.04149 -0.04128</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">2.587884 -0.054814 0.030949 0.031585 0.016782 0.016905 0.011654 0.004343 0.005477 0.006320 0.006654 0.008061 0.008262 0.006478 0.006621 0.006075 0.009076 -0.002143 -0.001863 -0.021401 -0.020796 -0.011575 -0.010981 0.003023 0.003242 0.008645 0.008742 0.001905 0.002176 -0.055065 0.031072 0.031483 0.016791 0.016814 0.011638 0.004522 0.005267 0.006380 0.006677 0.008082 0.008169 0.006498 0.006586 0.006065 0.009074 -0.002098 -0.001865 -0.021247 -0.020757 -0.011203 -0.011287 0.003100 0.003204 0.008699 0.008767 0.001988 0.002236</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="57">-1.294732 -0.035464 -0.014263 -0.010568 -0.006065 -0.010574 -0.005872 0.012821 -0.005178 -0.014124 0.005506 -0.000468 -0.008705 -0.001913 -0.003804 -0.003111 -0.004525 0.005918 0.001743 0.009202 0.033039 0.034241 -0.016545 -0.004325 0.002349 -0.006773 -0.002800 -0.013338 0.008660 0.089867 -0.020956 -0.016783 -0.006169 -0.010634 -0.005748 0.000601 -0.017207 -0.012232 0.007430 0.000603 -0.007555 -0.002751 -0.004592 -0.002938 -0.004554 0.000249 -0.003858 -0.011779 0.012196 0.027658 -0.022674 -0.005584 0.001195 -0.006002 -0.002029 -0.011004 0.011092</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="57">-1.293153 0.090278 -0.016686 -0.021017 -0.010717 -0.006331 -0.005782 -0.017164 -0.000299 0.007804 -0.012160 -0.007593 0.000442 -0.004565 -0.002817 -0.002964 -0.004551 -0.003775 0.000121 0.012198 -0.012243 -0.022666 0.027527 0.001302 -0.005590 -0.001872 -0.005942 0.011433 -0.010836 -0.034802 -0.010117 -0.014700 -0.010621 -0.006180 -0.005890 -0.005123 0.011939 0.005853 -0.014107 -0.008685 -0.000614 -0.003746 -0.001994 -0.003127 -0.004520 0.001848 0.005722 0.033026 0.008562 -0.016456 0.033961 0.002484 -0.004400 -0.002697 -0.006738 0.009016 -0.013329</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">0.002522 0.014291 0.025103 -0.027562 0.011750 -0.001023 0.001872 0.033870 -0.023534 0.001423 -0.018487 0.011762 0.000889 0.006195 -0.003442 0.001707 -0.000364 0.010231 -0.008822 0.020140 -0.021888 0.027216 -0.009779 0.003582 -0.009077 -0.001973 -0.008173 -0.000272 -0.017438 -0.017113 -0.018427 0.022006 -0.011782 -0.001923 -0.002373 -0.029237 0.015598 0.003579 0.018861 -0.012372 -0.003985 -0.005469 0.001945 -0.002188 0.000516 -0.008285 0.006286 -0.015658 0.016920 -0.025238 0.002790 -0.001270 0.008482 0.004323 0.009027 0.004987 0.018309</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="57">0.038961 -0.016265 0.022663 -0.017770 -0.001882 -0.011571 -0.002275 0.015433 -0.029233 0.018884 0.003753 -0.003876 -0.012347 0.002006 -0.005415 -0.002137 0.000595 0.006232 -0.008361 0.016493 -0.015749 0.002736 -0.025747 0.008457 -0.001206 0.009151 0.004384 0.018196 0.005163 -0.011575 0.028253 -0.024370 0.001173 -0.011463 -0.001761 0.023093 -0.033780 0.018595 -0.001195 -0.000774 -0.011669 0.003500 -0.006121 -0.001646 0.000449 0.008708 -0.010326 0.021371 -0.020370 0.009515 -0.027519 0.009092 -0.003522 0.008310 0.002095 0.017533 0.000494</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="57">0.000016 -0.233464 0.012949 0.011081 -0.000428 0.000719 -0.000233 0.020976 0.024971 -0.000783 -0.006193 -0.003144 -0.001051 0.001332 0.001742 -0.000331 0.000060 0.009791 0.010751 0.042702 0.036028 0.004298 0.017636 0.003275 0.001336 -0.000871 -0.001982 -0.001360 -0.007415 0.233711 -0.011772 -0.012246 -0.000774 0.000402 0.000228 -0.025141 -0.020827 0.006225 0.000999 0.000994 0.003158 -0.001798 -0.001273 0.000327 -0.000058 -0.010849 -0.009634 -0.036762 -0.041896 -0.017525 -0.004326 -0.001409 -0.003173 0.001988 0.000914 0.007347 0.001605</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">-7.0E-4 1.0 0.0079 -0.01 -0.0079 0.9999 0.9999 6.0E-4 0.01</matrix>
                     <vector3 dictRef="g:coupling.au">-1.2947 -1.2935 2.5883</vector3>
                     <vector3 dictRef="g:coupling.mhz">-22.416 -22.395 44.81</vector3>
                     <vector3 dictRef="g:coupling.g">-7.998 -7.991 15.989</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.477 -7.47 14.947</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Fe</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">57</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0091 0.794 0.6079 0.9978 -0.033 0.0581 -0.0662 -0.6071 0.7919</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2144 -0.0562 0.2706</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.268 -2.169 10.437</vector3>
                     <vector3 dictRef="g:coupling.g">-2.95 -0.774 3.724</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.758 -0.723 3.482</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0096 -0.6825 0.7308 -0.5277 0.6173 0.5835 0.8494 0.3912 0.3542</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0285 -0.0235 0.052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.822 -3.151 6.973</vector3>
                     <vector3 dictRef="g:coupling.g">-1.364 -1.124 2.488</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.275 -1.051 2.326</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">0.0157 -0.5176 0.8555 0.5135 0.7383 0.4373 0.8579 -0.4324 -0.2774</matrix>
                     <vector3 dictRef="g:coupling.au">-0.028 -0.0232 0.0512</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.764 -3.11 6.874</vector3>
                     <vector3 dictRef="g:coupling.g">-1.343 -1.11 2.453</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.255 -1.037 2.293</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">-0.3437 0.7253 -0.5966 -0.1892 0.5687 0.8005 0.9198 0.388 -0.0582</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0113 -0.0106 0.0219</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.514 -1.419 2.933</vector3>
                     <vector3 dictRef="g:coupling.g">-0.54 -0.506 1.047</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.505 -0.473 0.978</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">0.3344 -0.4083 0.8494 0.1879 0.9121 0.3644 0.9235 -0.0378 -0.3818</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0112 -0.0105 0.0217</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.507 -1.409 2.916</vector3>
                     <vector3 dictRef="g:coupling.g">-0.538 -0.503 1.04</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.503 -0.47 0.973</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">0.1638 -0.5984 0.7843 -0.0059 0.7944 0.6074 0.9865 0.1041 -0.1266</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0061 -0.0061 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.816 -0.814 1.63</vector3>
                     <vector3 dictRef="g:coupling.g">-0.291 -0.29 0.581</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.272 -0.271 0.544</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2675 -0.6019 0.7524 0.7441 -0.3671 -0.5582 0.6122 0.7092 0.3497</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0285 -0.0239 0.0524</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.818 -3.213 7.031</vector3>
                     <vector3 dictRef="g:coupling.g">-1.363 -1.146 2.509</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.274 -1.072 2.345</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3132 -0.5276 0.7896 0.7152 0.6781 0.1694 0.6248 -0.5117 -0.5897</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0286 -0.0238 0.0523</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.835 -3.189 7.024</vector3>
                     <vector3 dictRef="g:coupling.g">-1.368 -1.138 2.506</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.279 -1.064 2.343</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3328 0.8916 0.3072 0.6392 0.4527 -0.6217 0.6934 0.0105 0.7205</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0149 -0.011 0.026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.003 -1.482 3.484</vector3>
                     <vector3 dictRef="g:coupling.g">-0.715 -0.529 1.243</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.668 -0.494 1.162</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">0.3188 0.5297 0.786 0.6391 0.4923 -0.5909 0.7 -0.6907 0.1816</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0148 -0.0111 0.0259</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.987 -1.484 3.471</vector3>
                     <vector3 dictRef="g:coupling.g">-0.709 -0.53 1.239</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.663 -0.495 1.158</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">-0.3402 0.7002 0.6277 0.492 -0.4363 0.7533 0.8014 0.5651 -0.1961</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 -0.0083 0.0173</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.802 -4.43 9.232</vector3>
                     <vector3 dictRef="g:coupling.g">-1.713 -1.581 3.294</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.602 -1.478 3.08</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3264 0.7933 0.514 0.4948 -0.6067 0.6221 0.8054 0.0513 -0.5905</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 -0.0084 0.0174</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.813 -4.457 9.269</vector3>
                     <vector3 dictRef="g:coupling.g">-1.717 -1.59 3.307</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.605 -1.487 3.092</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3292 0.7938 -0.5114 -0.3652 0.3924 0.8442 0.8708 0.4647 0.1607</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0048 0.0102</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.85 -2.568 5.418</vector3>
                     <vector3 dictRef="g:coupling.g">-1.017 -0.916 1.933</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.951 -0.857 1.807</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3188 -0.3048 0.8975 0.3614 0.9144 0.1822 0.8762 -0.2663 -0.4017</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0048 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.845 -2.57 5.416</vector3>
                     <vector3 dictRef="g:coupling.g">-1.015 -0.917 1.932</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.949 -0.857 1.806</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">0.2752 -0.5914 0.758 -0.003 0.7879 0.6158 0.9614 0.1718 -0.215</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0034 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.857 -1.802 3.659</vector3>
                     <vector3 dictRef="g:coupling.g">-0.663 -0.643 1.306</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.62 -0.601 1.221</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">-0.0506 -0.6048 0.7947 -0.0052 0.7959 0.6054 0.9987 -0.0265 0.0434</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0045 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.473 -2.389 4.862</vector3>
                     <vector3 dictRef="g:coupling.g">-0.882 -0.853 1.735</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.825 -0.797 1.622</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">0.0875 -0.5655 0.8201 0.864 -0.3667 -0.345 0.4959 0.7387 0.4565</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0099 -0.009 0.0188</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.262 -4.789 10.05</vector3>
                     <vector3 dictRef="g:coupling.g">-1.878 -1.709 3.586</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.755 -1.597 3.352</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1127 -0.6277 0.7702 0.855 0.4561 0.2466 -0.5062 0.6308 0.5882</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0099 -0.009 0.0188</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.263 -4.792 10.055</vector3>
                     <vector3 dictRef="g:coupling.g">-1.878 -1.71 3.588</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.756 -1.598 3.354</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5226 0.7106 -0.4711 0.7988 0.215 -0.5619 0.298 0.67 0.68</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0339 -0.0276 0.0615</vector3>
                     <vector3 dictRef="g:coupling.mhz">-18.097 -14.717 32.814</vector3>
                     <vector3 dictRef="g:coupling.g">-6.458 -5.251 11.709</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.037 -4.909 10.946</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5227 -0.2644 0.8105 0.7945 0.4958 -0.3506 -0.3092 0.8272 0.4692</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0341 -0.0275 0.0617</vector3>
                     <vector3 dictRef="g:coupling.mhz">-18.22 -14.676 32.897</vector3>
                     <vector3 dictRef="g:coupling.g">-6.502 -5.237 11.738</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.078 -4.895 10.973</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8411 -0.3599 -0.4037 0.339 -0.2307 0.912 0.4214 0.904 0.072</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0245 -0.0227 0.0473</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.09 -12.131 25.222</vector3>
                     <vector3 dictRef="g:coupling.g">-4.671 -4.329 9.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.367 -4.047 8.413</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8406 0.478 0.2547 -0.3293 0.8244 -0.4603 -0.43 0.303 0.8504</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0243 -0.0225 0.0468</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.989 -11.997 24.986</vector3>
                     <vector3 dictRef="g:coupling.g">-4.635 -4.281 8.916</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.333 -4.002 8.334</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">-0.6597 -0.0467 0.7501 -0.2426 0.9579 -0.1537 0.7113 0.2834 0.6432</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0063 -0.0058 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.382 -3.072 6.454</vector3>
                     <vector3 dictRef="g:coupling.g">-1.207 -1.096 2.303</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.128 -1.025 2.153</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">0.653 0.7196 -0.236 0.2348 0.1039 0.9665 0.72 -0.6865 -0.1011</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0063 -0.0057 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.375 -3.063 6.438</vector3>
                     <vector3 dictRef="g:coupling.g">-1.204 -1.093 2.297</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.126 -1.022 2.147</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">-0.4612 -0.5665 0.6829 -0.2122 0.8177 0.5351 0.8616 -0.1019 0.4973</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0068 0.0142</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.911 -3.645 7.555</vector3>
                     <vector3 dictRef="g:coupling.g">-1.395 -1.301 2.696</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.304 -1.216 2.52</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4588 -0.5118 0.7264 0.2039 0.735 0.6467 0.8648 -0.4448 0.2329</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0068 0.0141</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.903 -3.634 7.537</vector3>
                     <vector3 dictRef="g:coupling.g">-1.393 -1.297 2.689</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.302 -1.212 2.514</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2841 0.9239 0.2564 0.7395 0.3814 -0.5547 0.6103 -0.032 0.7915</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0136 -0.0119 0.0255</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.273 -6.342 13.615</vector3>
                     <vector3 dictRef="g:coupling.g">-2.595 -2.263 4.858</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.426 -2.116 4.542</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2733 0.4911 0.8271 0.7383 0.444 -0.5077 -0.6166 0.7494 -0.2413</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0135 -0.0119 0.0254</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.221 -6.328 13.549</vector3>
                     <vector3 dictRef="g:coupling.g">-2.576 -2.258 4.834</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.409 -2.111 4.519</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0079 -0.6095 0.7928 0.998 0.0453 0.0447 -0.0632 0.7915 0.6079</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2144 -0.0564 0.2707</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.267 -2.174 10.441</vector3>
                     <vector3 dictRef="g:coupling.g">-2.95 -0.776 3.726</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.758 -0.725 3.483</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0178 0.8542 0.5197 -0.5258 -0.4341 0.7315 0.8504 -0.2863 0.4415</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0285 -0.0234 0.0519</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.825 -3.146 6.97</vector3>
                     <vector3 dictRef="g:coupling.g">-1.365 -1.122 2.487</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.276 -1.049 2.325</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0178 0.72 0.6937 0.5146 -0.6015 0.6111 0.8572 0.3461 -0.3813</matrix>
                     <vector3 dictRef="g:coupling.au">-0.028 -0.0232 0.0512</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.762 -3.109 6.872</vector3>
                     <vector3 dictRef="g:coupling.g">-1.342 -1.109 2.452</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.255 -1.037 2.292</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">0.3391 0.8477 0.408 -0.1946 -0.3611 0.912 0.9204 -0.3886 0.0425</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0113 -0.0106 0.0218</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.51 -1.418 2.928</vector3>
                     <vector3 dictRef="g:coupling.g">-0.539 -0.506 1.045</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.504 -0.473 0.977</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.333 0.6205 0.71 -0.1938 0.782 -0.5924 0.9228 -0.0597 -0.3807</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0112 -0.0105 0.0217</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.504 -1.404 2.908</vector3>
                     <vector3 dictRef="g:coupling.g">-0.537 -0.501 1.037</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.502 -0.468 0.97</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1637 0.7255 0.6684 -0.0172 -0.6754 0.7373 0.9864 -0.1322 -0.0981</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0061 -0.0061 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.815 -0.813 1.628</vector3>
                     <vector3 dictRef="g:coupling.g">-0.291 -0.29 0.581</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.272 -0.271 0.543</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3377 0.7875 0.5156 0.7117 0.1448 -0.6874 0.616 -0.5991 0.5115</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0284 -0.0237 0.0521</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.811 -3.185 6.995</vector3>
                     <vector3 dictRef="g:coupling.g">-1.36 -1.136 2.496</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.271 -1.062 2.333</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">0.246 0.7627 0.5982 0.7443 -0.5439 0.3874 -0.6209 -0.3499 0.7015</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0285 -0.0237 0.0522</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.826 -3.182 7.008</vector3>
                     <vector3 dictRef="g:coupling.g">-1.365 -1.136 2.501</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.276 -1.062 2.338</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">0.3311 0.7808 -0.5299 0.6389 -0.5988 -0.483 0.6944 0.1786 0.6971</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0149 -0.011 0.026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.005 -1.48 3.485</vector3>
                     <vector3 dictRef="g:coupling.g">-0.715 -0.528 1.243</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.669 -0.494 1.162</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">0.3234 -0.3132 0.8929 0.6366 -0.6261 -0.4502 0.7001 0.714 -0.0031</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0149 -0.011 0.0259</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.998 -1.48 3.478</vector3>
                     <vector3 dictRef="g:coupling.g">-0.713 -0.528 1.241</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.667 -0.494 1.16</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3408 -0.5197 0.7834 0.4911 0.6122 0.6197 0.8017 -0.5959 -0.0466</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 -0.0083 0.0173</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.806 -4.437 9.244</vector3>
                     <vector3 dictRef="g:coupling.g">-1.715 -1.583 3.298</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.603 -1.48 3.083</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3264 -0.6382 0.6973 0.4968 0.7434 0.4479 0.8042 -0.2002 -0.5597</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 -0.0083 0.0173</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.784 -4.436 9.221</vector3>
                     <vector3 dictRef="g:coupling.g">-1.707 -1.583 3.29</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.596 -1.48 3.076</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">0.3289 0.8983 0.2915 -0.3634 -0.1645 0.917 0.8716 -0.4075 0.2723</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0048 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.848 -2.567 5.415</vector3>
                     <vector3 dictRef="g:coupling.g">-1.016 -0.916 1.932</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.95 -0.856 1.806</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.32 0.5243 0.7891 -0.3626 0.8373 -0.4092 0.8753 0.1552 -0.458</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0048 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.839 -2.568 5.407</vector3>
                     <vector3 dictRef="g:coupling.g">-1.013 -0.916 1.929</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.947 -0.856 1.804</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">0.2758 0.7672 0.579 -4.0E-4 -0.6023 0.7983 0.9612 -0.2204 -0.1658</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0034 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.855 -1.8 3.655</vector3>
                     <vector3 dictRef="g:coupling.g">-0.662 -0.642 1.304</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.619 -0.6 1.219</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">-0.0498 0.7874 0.6145 -0.0027 -0.6153 0.7883 0.9988 0.0376 0.0328</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0045 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.471 -2.388 4.86</vector3>
                     <vector3 dictRef="g:coupling.g">-0.882 -0.852 1.734</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.824 -0.797 1.621</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">0.1267 0.7725 0.6222 0.8579 0.2296 -0.4597 0.498 -0.592 0.6336</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0098 -0.009 0.0188</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.255 -4.792 10.047</vector3>
                     <vector3 dictRef="g:coupling.g">-1.875 -1.71 3.585</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.753 -1.599 3.351</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0804 0.8227 0.5628 0.8591 -0.3435 0.3794 -0.5054 -0.453 0.7344</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0098 -0.0089 0.0188</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.247 -4.769 10.016</vector3>
                     <vector3 dictRef="g:coupling.g">-1.872 -1.702 3.574</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.75 -1.591 3.341</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5125 0.8117 0.2803 0.804 -0.3389 -0.4886 0.3016 -0.4757 0.8263</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0344 -0.0276 0.062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-18.332 -14.745 33.077</vector3>
                     <vector3 dictRef="g:coupling.g">-6.541 -5.261 11.803</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.115 -4.918 11.033</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5343 0.4552 0.7122 0.7875 -0.5744 -0.2236 0.3073 0.6804 -0.6654</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0335 -0.0273 0.0608</vector3>
                     <vector3 dictRef="g:coupling.mhz">-17.872 -14.573 32.445</vector3>
                     <vector3 dictRef="g:coupling.g">-6.377 -5.2 11.577</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.961 -4.861 10.823</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8402 0.2462 -0.4832 0.3381 0.4588 0.8217 -0.424 0.8537 -0.3022</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0241 -0.0223 0.0464</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.843 -11.912 24.755</vector3>
                     <vector3 dictRef="g:coupling.g">-4.583 -4.251 8.833</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.284 -3.973 8.257</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">0.8404 -0.4003 0.3654 0.3343 0.9135 0.2319 -0.4267 -0.0727 0.9015</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0246 -0.0228 0.0473</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.116 -12.139 25.255</vector3>
                     <vector3 dictRef="g:coupling.g">-4.68 -4.332 9.012</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.375 -4.049 8.424</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6594 0.2283 0.7163 0.2342 0.9677 -0.0929 0.7144 -0.1065 0.6916</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0063 -0.0058 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.381 -3.071 6.452</vector3>
                     <vector3 dictRef="g:coupling.g">-1.206 -1.096 2.302</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.128 -1.024 2.152</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">-0.6524 0.7561 0.0522 0.2421 0.1426 0.9597 0.7181 0.6388 -0.2761</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0063 -0.0058 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.384 -3.073 6.457</vector3>
                     <vector3 dictRef="g:coupling.g">-1.208 -1.097 2.304</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.129 -1.025 2.154</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4624 0.7189 0.519 -0.2055 -0.6563 0.726 0.8625 0.229 0.4513</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0068 0.0142</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.921 -3.653 7.574</vector3>
                     <vector3 dictRef="g:coupling.g">-1.399 -1.304 2.703</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.308 -1.219 2.526</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4554 0.6775 0.5775 0.2092 -0.5491 0.8092 0.8653 0.4894 0.1083</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0068 0.0141</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.905 -3.637 7.541</vector3>
                     <vector3 dictRef="g:coupling.g">-1.393 -1.298 2.691</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.302 -1.213 2.515</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">0.2837 0.8257 -0.4875 0.7381 -0.5126 -0.4387 0.6122 0.2354 0.7549</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0136 -0.0119 0.0255</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.272 -6.348 13.619</vector3>
                     <vector3 dictRef="g:coupling.g">-2.595 -2.265 4.86</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.426 -2.117 4.543</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">PT3086672.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Apr  4 05:50:05 2021</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-14.39506 -14.39502 -10.31813 -10.31812 -10.31808 -10.31797 -10.28106 -10.28095 -10.28056 -10.28033 -10.27909 -10.27904 -10.27539 -10.27535 -10.27533 -10.27525 -10.26826 -10.26824 -10.26817 -10.26815 -3.68256 -2.49003 -2.44393 -2.44391 -0.98814 -0.98534 -0.89802 -0.89793 -0.86801 -0.86598 -0.81085 -0.80830 -0.78242 -0.78141 -0.77251 -0.77223 -0.76160 -0.76153 -0.68972 -0.68668 -0.65579 -0.65568 -0.59722 -0.58937 -0.55941 -0.55412 -0.54482 -0.54467 -0.53509 -0.52572 -0.52061 -0.51700 -0.51351 -0.51314 -0.49502 -0.49394 -0.49294 -0.48925 -0.48792 -0.48296 -0.46679 -0.46053 -0.46041 -0.45903 -0.45640 -0.44408 -0.44195 -0.43724 -0.43616 -0.43463 -0.43425 -0.42099 -0.41862 -0.41503 -0.41107 -0.41008 -0.40227 -0.39595 -0.39317 -0.39101 -0.39049 -0.38205 -0.37942 -0.37712 -0.37670 -0.32773 -0.32041 -0.25813 -0.25810</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="408">0.06968 0.06988 0.08361 0.08842 0.13859 0.13963 0.16333 0.17868 0.18134 0.19405 0.19411 0.19674 0.20016 0.20519 0.20723 0.21443 0.22254 0.22661 0.22737 0.24219 0.24739 0.24849 0.25086 0.25177 0.25183 0.26412 0.26573 0.26923 0.27259 0.27413 0.27906 0.27910 0.28870 0.28922 0.29302 0.29445 0.29818 0.30308 0.31123 0.31261 0.31608 0.31754 0.32279 0.32322 0.32941 0.33410 0.33487 0.34132 0.34395 0.35417 0.35770 0.35787 0.35923 0.36658 0.37256 0.37584 0.37881 0.38208 0.38895 0.39059 0.40089 0.40260 0.42345 0.43119 0.44562 0.44801 0.46405 0.48530 0.50344 0.52659 0.53617 0.59458 0.60003 0.60097 0.60972 0.61545 0.61771 0.62126 0.62477 0.65240 0.67294 0.67402 0.67875 0.68855 0.69132 0.70189 0.71231 0.72742 0.73257 0.73654 0.74113 0.74741 0.75317 0.75731 0.76805 0.77053 0.78128 0.78265 0.79480 0.80770 0.81775 0.83382 0.83490 0.84418 0.84739 0.85293 0.85691 0.86286 0.86567 0.87006 0.88119 0.88331 0.89423 0.90025 0.91509 0.91985 0.93368 0.93853 0.95215 0.95280 0.96127 0.96421 0.97755 0.97973 0.98358 0.98502 0.98643 0.99238 0.99436 1.00429 1.00797 1.01279 1.01391 1.01625 1.02009 1.02220 1.02467 1.03189 1.03752 1.04318 1.04405 1.05136 1.05667 1.06333 1.06536 1.06813 1.06820 1.08021 1.08545 1.08762 1.10106 1.11947 1.12622 1.13122 1.13796 1.14067 1.14448 1.15090 1.15507 1.16213 1.17446 1.18730 1.19729 1.20210 1.23169 1.24056 1.25473 1.26183 1.27363 1.29158 1.29718 1.31572 1.33612 1.36830 1.36858 1.39541 1.40041 1.40631 1.46562 1.47645 1.48822 1.51348 1.52670 1.54407 1.56685 1.58162 1.58948 1.59265 1.59864 1.63563 1.64574 1.64594 1.65087 1.65766 1.66659 1.68365 1.69469 1.70509 1.71052 1.72436 1.73915 1.74341 1.81429 1.83721 1.84421 1.84547 1.85743 1.86511 1.89937 1.90186 1.91223 1.92007 1.92324 1.92646 1.93133 1.93270 1.94840 1.95374 1.96996 1.97128 1.97686 1.97788 1.99428 1.99552 2.00137 2.00185 2.00545 2.02785 2.03555 2.03961 2.04503 2.04735 2.04745 2.05458 2.08144 2.09640 2.10905 2.11498 2.11641 2.12716 2.14006 2.14497 2.15537 2.15931 2.16058 2.16129 2.16547 2.17143 2.17584 2.18625 2.18995 2.19132 2.20241 2.20487 2.20653 2.21176 2.21234 2.21287 2.22508 2.22611 2.24761 2.24951 2.25537 2.25825 2.26064 2.26219 2.26698 2.27459 2.27709 2.28952 2.30703 2.31043 2.31359 2.31544 2.31951 2.32884 2.33505 2.33933 2.34171 2.35836 2.35889 2.36540 2.38306 2.38481 2.41599 2.41922 2.44570 2.44750 2.45847 2.45962 2.46078 2.46643 2.46889 2.47942 2.50178 2.50254 2.51075 2.51187 2.53118 2.53202 2.56257 2.58501 2.58542 2.59367 2.63561 2.63603 2.65769 2.69064 2.69835 2.69926 2.70598 2.70961 2.72631 2.73357 2.74529 2.74797 2.77037 2.77503 2.78160 2.78507 2.79360 2.79942 2.82961 2.83052 2.83883 2.84312 2.85106 2.85157 2.85211 2.86150 2.86722 2.87318 2.87928 2.88972 2.90743 2.90807 2.92827 2.92883 2.95563 2.95664 2.96962 2.97147 2.98616 2.98710 2.98833 2.99441 2.99912 3.00652 3.01062 3.01119 3.01394 3.02110 3.03449 3.03583 3.05342 3.05700 3.06385 3.07112 3.08434 3.08537 3.18345 3.19112 3.23106 3.23308 3.32032 3.33229 3.34734 3.35235 3.35721 3.36608 3.37482 3.38426 3.39900 3.40961 3.44286 3.44330 3.45438 3.45702 3.52849 3.53183 3.53461 3.55015 3.55225 3.55837 3.55871 3.55987 3.57218 3.57363 3.57813 3.57921 3.59790 3.60442 3.61634 3.62941 3.63490 3.63939 3.63998 3.64833 3.68510 3.68630 5.97303 5.98722 5.98734 5.99788 6.01702 6.01736 6.02052 34.24126</array>
                     <array dataType="xsd:double" dictRef="g:betaocc" size="85">-14.39291 -14.39287 -10.31812 -10.31812 -10.31808 -10.31797 -10.28081 -10.28071 -10.28032 -10.28010 -10.27910 -10.27904 -10.27531 -10.27527 -10.27525 -10.27518 -10.26810 -10.26808 -10.26801 -10.26799 -3.49553 -2.26066 -2.26064 -2.25816 -0.98418 -0.98156 -0.89732 -0.89724 -0.86648 -0.86463 -0.80788 -0.80565 -0.78174 -0.78071 -0.77177 -0.77149 -0.76125 -0.76118 -0.68873 -0.68597 -0.65422 -0.65411 -0.59429 -0.58868 -0.55595 -0.55344 -0.54178 -0.54162 -0.52969 -0.52509 -0.51989 -0.51645 -0.51007 -0.50994 -0.49389 -0.49261 -0.48917 -0.48641 -0.48628 -0.47859 -0.45830 -0.45817 -0.45763 -0.45635 -0.44320 -0.44262 -0.44101 -0.43611 -0.42588 -0.42411 -0.42401 -0.41292 -0.41264 -0.41092 -0.39481 -0.39258 -0.39149 -0.39107 -0.37753 -0.37744 -0.36205 -0.32533 -0.30899 -0.26790 -0.26751</array>
                     <array dataType="xsd:double" dictRef="g:betavirt" size="412">0.01430 0.05628 0.05633 0.07018 0.07075 0.07656 0.08617 0.10580 0.14796 0.14926 0.17411 0.18273 0.18566 0.19664 0.19856 0.20030 0.20200 0.20712 0.21001 0.22315 0.22680 0.22734 0.23617 0.24295 0.24928 0.25100 0.25233 0.25378 0.25411 0.26514 0.26797 0.27100 0.27312 0.27650 0.28089 0.28106 0.28952 0.29051 0.29463 0.29518 0.29882 0.30443 0.31160 0.31392 0.31663 0.31775 0.32307 0.32395 0.33188 0.33496 0.33666 0.34194 0.34578 0.35473 0.35971 0.35994 0.36425 0.36795 0.37410 0.37825 0.38119 0.38329 0.39151 0.39309 0.40185 0.40350 0.42699 0.43423 0.44738 0.44997 0.46821 0.48615 0.50638 0.53261 0.54024 0.59690 0.60207 0.60335 0.61272 0.61622 0.62666 0.62839 0.63589 0.65860 0.67502 0.67642 0.68355 0.69249 0.69288 0.70326 0.71822 0.73226 0.73594 0.73715 0.74645 0.75087 0.75843 0.76375 0.77069 0.77407 0.78288 0.78418 0.79727 0.81149 0.81986 0.83479 0.83541 0.84498 0.84926 0.85571 0.85849 0.86781 0.86888 0.88226 0.88424 0.88510 0.89507 0.90467 0.91757 0.92283 0.93427 0.94070 0.95303 0.95418 0.96418 0.96522 0.97802 0.98091 0.98388 0.98675 0.98718 0.99329 0.99578 1.00611 1.00872 1.01453 1.01524 1.01688 1.02117 1.02267 1.02582 1.03352 1.03853 1.04472 1.04529 1.05309 1.05801 1.06439 1.06667 1.07042 1.07073 1.08064 1.08675 1.08834 1.10795 1.12142 1.12712 1.13276 1.13940 1.14397 1.14606 1.15354 1.15759 1.16442 1.17564 1.18811 1.20047 1.20797 1.23624 1.25639 1.25886 1.27121 1.27666 1.29302 1.30226 1.31825 1.34166 1.36938 1.37176 1.39701 1.40174 1.40910 1.46764 1.47759 1.48911 1.51490 1.52758 1.54917 1.56997 1.58499 1.59301 1.59429 1.60086 1.63803 1.64740 1.64766 1.65277 1.65882 1.66812 1.68444 1.69570 1.70662 1.71111 1.72512 1.74153 1.74564 1.81679 1.83879 1.84474 1.84593 1.85916 1.86674 1.89972 1.90229 1.91420 1.92075 1.92394 1.92689 1.93183 1.93308 1.94888 1.95416 1.97049 1.97191 1.97794 1.97881 1.99532 1.99672 2.00188 2.00331 2.00644 2.02859 2.03598 2.04070 2.04602 2.04801 2.04822 2.05516 2.08194 2.09698 2.10970 2.11659 2.11719 2.12806 2.14063 2.14571 2.15598 2.15981 2.16143 2.16213 2.16583 2.17181 2.17649 2.18738 2.19036 2.19172 2.20323 2.20532 2.20744 2.21218 2.21277 2.21328 2.22703 2.22730 2.24787 2.24972 2.25610 2.25894 2.26117 2.26273 2.26869 2.27521 2.27771 2.29125 2.30778 2.31099 2.31433 2.31631 2.32023 2.32993 2.33684 2.34124 2.34242 2.35982 2.36028 2.36660 2.38469 2.38618 2.41658 2.41967 2.44666 2.44826 2.45999 2.46045 2.46154 2.46729 2.46927 2.48034 2.50198 2.50275 2.51119 2.51238 2.53163 2.53246 2.56316 2.58515 2.58558 2.59391 2.63597 2.63639 2.65818 2.69123 2.69897 2.69988 2.70626 2.70985 2.72680 2.73402 2.74583 2.74888 2.77058 2.77522 2.78188 2.78537 2.79450 2.80043 2.82988 2.83081 2.83908 2.84336 2.85165 2.85208 2.85251 2.86194 2.86759 2.87360 2.87989 2.89131 2.90784 2.90849 2.92858 2.92916 2.95591 2.95692 2.97021 2.97198 2.98654 2.98743 2.98864 2.99467 2.99930 3.00692 3.01084 3.01142 3.01429 3.02151 3.03483 3.03617 3.05381 3.05735 3.06409 3.07140 3.08453 3.08555 3.18511 3.19260 3.23186 3.23388 3.32072 3.33271 3.34762 3.35256 3.35759 3.36647 3.37509 3.38445 3.39915 3.40972 3.44296 3.44338 3.45457 3.45717 3.52890 3.53219 3.53494 3.55044 3.55255 3.55867 3.55906 3.56017 3.57235 3.57380 3.57837 3.57945 3.59824 3.60482 3.61661 3.62982 3.63514 3.63967 3.64019 3.64859 3.68524 3.68644 6.13454 6.13942 6.13944 6.17138 6.17157 6.17297 6.18936 34.35134</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">5-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.90051615e-03 -1.10902644e-01 1.72186379e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0048 -0.2819 0.0438</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.2853</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-142.8350 -142.2834 -142.3419</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1050 -0.9181 -0.0020</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.3482 0.2033 0.1449 -0.1050 -0.9181 -0.0020</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.1073 -3.9022 0.9205 -2.6433 -1.9276 0.2480 2.5931 -2.2362 -0.0804 -9.6843</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7529.1766 -1619.5335 -1617.4654 -0.8525 -6.9411 -2.2654 8.7604 -14.9232 -8.8088 -1518.5792 -1518.3333 -519.4475 -0.0310 -5.9453 -0.4074</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="89">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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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               <property dictRef="cc:occupiedorbs">
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            </propertyList>
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-940.3906817</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2">6.012639</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.352E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.677E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.5763425,0.4009123,0.1754302,0.2533945,0.2990129,-0.3274952</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H36Fe1N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0514687 0.0515415 0.0854046</array>
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                        x3="-1.09682144"
                        y3="-0.99685198"
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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               <formula convention="iupac:inchi"
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-N299</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">MUMA</scalar>
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               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">fromlowest int disp from FeTS removed C6F5H.</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G09RevE.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H36FeN2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</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">UwB97XD/ChkBas</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
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            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="5">
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                  </atom>
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                        x3="-1.871655"
                        y3="0.020746"
                        z3="-0.054983">
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                        <scalar dataType="xsd:integer">0</scalar>
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                        id="a3"
                        x3="-2.59701"
                        y3="-0.970525"
                        z3="-0.858424">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.613032"
                        y3="1.047206"
                        z3="0.687679">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.784986"
                        y3="-1.557721"
                        z3="-0.069736">
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                  <atom elementType="C"
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                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 36 36 36 37 37 37 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 30 3 4 5 8 10 6 9 11 7 12 14 7 13 15 16 17 18 20 22 19 21 23 24 26 28 25 27 29 31 32 33 36 38 34 37 39 35 40 42 35 41 43 44 45 46 48 50 47 49 51 52 54 56 53 55 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.8723 1.8725 1.4677 1.4679 1.5421 1.537 1.5443 1.5422 1.5371 1.5446 1.5268 1.0983 1.0968 1.5269 1.0982 1.0967 1.0953 1.0969 1.0947 1.1013 1.0962 1.0947 1.1016 1.0961 1.0958 1.091 1.0947 1.0958 1.091 1.0945 1.4678 1.4675 1.5423 1.5368 1.5445 1.542 1.5372 1.5445 1.5268 1.0982 1.0968 1.5269 1.0983 1.0968 1.0953 1.0968 1.0948 1.1017 1.096 1.0948 1.1011 1.0963 1.0958 1.0911 1.0946 1.0958 1.0911 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="114">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">1 1 3 2 2 2 5 5 8 2 2 2 6 6 9 3 3 3 7 7 12 4 4 4 7 7 13 5 5 5 6 6 16 3 3 3 18 18 20 4 4 4 19 19 21 3 3 3 24 24 26 4 4 4 25 25 27 1 1 31 30 30 30 33 33 36 30 30 30 34 34 37 31 31 31 35 35 40 32 32 32 35 35 41 33 33 33 34 34 44 31 31 31 46 46 48 32 32 32 47 47 49 31 31 31 52 52 54 32 32 32 53 53 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">3 4 4 5 8 10 8 10 10 6 9 11 9 11 11 7 12 14 12 14 14 7 13 15 13 15 15 6 16 17 16 17 17 18 20 22 20 22 22 19 21 23 21 23 23 24 26 28 26 28 28 25 27 29 27 29 29 31 32 32 33 36 38 36 38 38 34 37 39 37 39 39 35 40 42 40 42 42 35 41 43 41 43 43 34 44 45 44 45 45 46 48 50 48 50 50 47 49 51 49 51 51 52 54 56 54 56 56 53 55 57 55 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="114">119.9826 120.0388 119.974 110.9721 106.9944 112.9158 108.3722 110.3638 106.9863 110.8491 107.0433 112.9648 108.4297 110.3706 106.9537 112.4139 108.2644 109.637 108.4639 110.7581 107.1231 112.4133 108.2195 109.6451 108.4549 110.7852 107.1415 109.7614 110.0232 110.4065 110.0283 110.4104 106.1565 111.3616 111.028 110.7573 106.6131 108.0235 108.9078 111.2716 111.0877 110.8583 106.626 108.0197 108.822 110.7073 112.6158 109.6234 107.3752 108.5808 107.8069 110.6573 112.6405 109.6969 107.3558 108.5859 107.7708 120.0621 120.0087 119.9172 110.8423 107.0403 112.9208 108.3915 110.4217 106.9939 110.9431 107.0734 112.9071 108.4079 110.2895 106.9926 112.4415 108.1939 109.6344 108.4302 110.8012 107.1564 112.3734 108.2801 109.6518 108.5 110.7538 107.1029 109.7759 110.0288 110.3956 110.0244 110.3953 106.1659 111.2858 111.0622 110.823 106.58 108.0486 108.8885 111.3218 111.067 110.7939 106.6579 107.9938 108.8543 110.6598 112.6183 109.6859 107.3699 108.609 107.7662 110.7011 112.649 109.6472 107.3622 108.5593 107.7875</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="2">A115 A116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">178.2862</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.659</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="172">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="172">3 3 4 4 1 1 1 4 4 4 1 1 1 3 3 3 2 2 2 8 8 8 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 5 5 5 8 8 8 2 2 2 9 9 9 11 11 11 2 2 2 6 6 6 11 11 11 2 2 2 6 6 6 9 9 9 3 3 3 12 12 12 14 14 14 4 4 4 13 13 13 15 15 15 1 1 1 32 32 32 1 1 1 31 31 31 30 30 30 36 36 36 38 38 38 30 30 30 33 33 33 38 38 38 30 30 30 33 33 33 36 36 36 30 30 30 37 37 37 39 39 39 30 30 30 34 34 34 39 39 39 30 30 30 34 34 34 37 37 37 31 31 31 40 40 40 42 42 42 32 32 32 41 41 41 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="172">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="172">30 30 30 30 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 38 38 38 38 38 38 38 38 38 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 39 39 39 39 39 39 39 39 39 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="172">31 32 31 32 5 8 10 5 8 10 6 9 11 6 9 11 7 12 14 7 12 14 7 12 14 18 20 22 18 20 22 18 20 22 24 26 28 24 26 28 24 26 28 7 13 15 7 13 15 7 13 15 19 21 23 19 21 23 19 21 23 25 27 29 25 27 29 25 27 29 6 16 17 6 16 17 6 16 17 5 16 17 5 16 17 5 16 17 33 36 38 33 36 38 34 37 39 34 37 39 35 40 42 35 40 42 35 40 42 46 48 50 46 48 50 46 48 50 52 54 56 52 54 56 52 54 56 35 41 43 35 41 43 35 41 43 47 49 51 47 49 51 47 49 51 53 55 57 53 55 57 53 55 57 34 44 45 34 44 45 34 44 45 33 44 45 33 44 45 33 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="172">-91.8712 90.2434 89.9456 -87.9399 134.6251 16.5837 -100.8588 -46.1489 -164.1903 78.3673 -134.5204 -16.4483 101.013 46.254 164.3261 -78.2126 49.5135 -70.2807 173.1712 166.7154 46.9212 -69.6269 -76.4363 163.7695 47.2214 179.1897 -62.1733 58.9557 59.4633 178.1003 -60.7707 -59.5392 59.0978 -179.7732 168.8609 -70.9192 49.0967 -66.2913 53.9285 173.9444 51.4137 171.6336 -68.3505 -49.7805 69.9722 -173.4787 -167.0061 -47.2534 69.2957 76.1474 -164.0999 -47.5507 -179.6327 61.7337 -59.3956 -59.9936 -178.6272 60.2435 59.0296 -59.604 179.2667 -168.9434 70.8798 -49.1573 66.3291 -53.8477 -173.8848 -51.4295 -171.6063 68.3566 -55.8961 -177.1113 66.044 63.7821 -57.433 -174.2777 -178.927 59.8578 -56.9868 56.066 177.2781 -65.8719 -63.5499 57.6623 174.5123 179.1269 -59.661 57.189 134.8907 16.8701 -100.6136 -46.3664 -164.387 78.1293 -134.8667 -16.7511 100.7444 46.3897 164.5054 -77.9991 49.7248 -69.9976 173.4556 166.9199 47.1975 -69.3493 -76.1789 164.0987 47.5519 179.8761 -61.5555 59.6168 60.2675 178.8359 -59.9919 -58.8178 59.7505 -179.0772 169.1931 -70.6254 49.3837 -66.0817 54.0998 174.109 51.6821 171.8636 -68.1272 -49.6917 70.1328 -173.3262 -166.9944 -47.1699 69.3711 76.1705 -164.005 -47.464 -178.7116 62.5954 -58.517 -58.9561 -177.649 61.2386 59.9811 -58.7119 -179.8243 -168.6126 71.1659 -48.8637 66.6417 -53.5799 -173.6094 -51.0696 -171.2911 68.6793 -55.9632 -177.1865 65.9605 63.6219 -57.6014 -174.4544 -179.0424 59.7343 -57.1187 55.9029 177.1288 -66.021 -63.7938 57.4321 174.2823 178.9206 -59.8535 56.9967</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="172">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="346">-0.00050 -0.00049 -0.00039 -0.00005 -0.00006 0.00024 0.00004 0.00015 0.00020 0.00012 -0.00008 -0.00013 0.00005 -0.00033 -0.00021 0.00008 -0.00015 0.00024 0.00021 0.00010 -0.00029 0.00011 -0.00064 0.00002 0.00006 0.00017 0.00011 0.00009 0.00029 0.00016 0.00005 0.00030 -0.00000 0.00034 -0.00002 0.00007 0.00019 -0.00012 -0.00017 -0.00015 -0.00007 -0.00002 -0.00017 0.00005 -0.00012 0.00032 0.00006 -0.00046 0.00002 -0.00001 -0.00016 0.00003 0.00003 0.00013 0.00000 0.00011 -0.00002 0.00011 0.00042 -0.00129 0.00024 0.00021 -0.00019 -0.00026 -0.00007 -0.00039 0.00075 0.00028 0.00022 0.00003 -0.00004 -0.00127 0.00085 -0.00014 0.00013 -0.00033 0.00082 -0.00038 -0.00008 -0.00026 0.00007 -0.00129 0.00103 -0.00019 0.00072 -0.00019 -0.00002 -0.00024 0.00024 -0.00021 0.00044 -0.00069 0.00096 -0.00016 -0.00015 0.00010 -0.00008 -0.00110 0.00138 -0.00054 0.00017 -0.00029 0.00039 0.00062 0.00054 -0.00030 -0.00015 -0.00020 -0.00056 0.00030 -0.00028 0.00067 -0.00044 0.00012 -0.00040 0.00153 -0.00228 0.00051 0.00022 -0.00050 0.00051 -0.00027 -0.00049 0.00052 0.00050 -0.00029 0.00049 -0.00043 0.00002 -0.00039 -0.00010 0.00005 -0.00086 0.00092 -0.00041 0.00046 0.00047 -0.00011 -0.00042 0.00034 -0.00042 0.00014 -0.00053 0.00017 -0.00007 -0.00006 0.00027 0.00025 -0.00077 0.00096 -0.00040 0.00014 -0.00079 0.00085 -0.00075 0.00084 0.00013 0.00036 -0.00038 -0.00022 0.00015 0.00022 0.00006 -0.00082 0.00031 0.00007 0.00051 0.00021 -0.00017 0.00007 -0.00043 -0.00022 -0.00768 0.00299 -0.01045 0.00398 0.01861 0.03304 0.02824 0.02832 0.02767 0.00122 0.00130 0.00066 -0.02824 -0.02799 -0.02680 -0.00125 -0.00100 0.00019 -0.00012 -0.00114 -0.00095 -0.00027 -0.00130 -0.00110 0.00037 -0.00066 -0.00046 -0.00771 -0.00771 -0.00727 -0.00781 -0.00781 -0.00737 -0.00772 -0.00772 -0.00728 0.00507 0.00568 0.00512 0.00484 0.00545 0.00489 0.00498 0.00559 0.00503 0.00024 0.00141 0.00161 -0.00017 0.00100 0.00120 -0.00045 0.00072 0.00092 0.00764 0.00724 0.00618 0.00808 0.00768 0.00662 0.00702 0.00662 0.00556 0.00048 0.00102 0.00124 0.00107 0.00161 0.00183 0.00131 0.00185 0.00207 -0.00084 -0.00100 -0.00138 -0.00021 -0.00038 -0.00076 -0.00003 -0.00019 -0.00058 0.00070 0.00071 0.00127 0.00009 0.00010 0.00066 -0.00129 -0.00129 -0.00073 0.01237 0.01287 0.01227 0.00201 0.00252 0.00192 -0.01344 -0.01386 -0.01424 -0.00317 -0.00358 -0.00396 0.00049 -0.00062 -0.00073 -0.00015 -0.00127 -0.00138 0.00003 -0.00108 -0.00119 -0.00819 -0.00788 -0.00641 -0.00802 -0.00771 -0.00625 -0.00758 -0.00727 -0.00581 -0.00595 -0.00674 -0.00647 -0.00566 -0.00645 -0.00618 -0.00595 -0.00674 -0.00647 0.00175 0.00239 0.00227 0.00207 0.00271 0.00259 0.00277 0.00342 0.00330 0.00365 0.00314 0.00276 0.00385 0.00334 0.00296 0.00344 0.00293 0.00255 -0.00892 -0.00950 -0.00924 -0.00996 -0.01055 -0.01029 -0.00924 -0.00982 -0.00956 -0.00134 -0.00103 -0.00139 -0.00073 -0.00042 -0.00078 0.00015 0.00046 0.00009 0.00028 0.00012 0.00054 -0.00010 -0.00027 0.00016 -0.00023 -0.00040 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="346">3.53764 3.53797 2.77325 2.77392 2.91411 2.90475 2.91838 2.91445 2.90482 2.91890 2.88524 2.07528 2.07273 2.88502 2.07514 2.07261 2.06971 2.07304 2.06889 2.08121 2.07130 2.06888 2.08110 2.07135 2.07087 2.06195 2.06876 2.07081 2.06205 2.06850 2.77380 2.77356 2.91451 2.90457 2.91865 2.91398 2.90505 2.91854 2.88501 2.07518 2.07263 2.88537 2.07530 2.07271 2.06973 2.07304 2.06887 2.08137 2.07120 2.06884 2.08061 2.07171 2.07084 2.06207 2.06849 2.07081 2.06186 2.06877 2.09452 2.09378 2.09418 1.93703 1.86721 1.97049 1.89138 1.92582 1.86801 1.93496 1.86848 1.97164 1.89242 1.92506 1.86754 1.96185 1.88970 1.91320 1.89388 1.93271 1.86957 1.96172 1.88885 1.91238 1.89392 1.93338 1.87069 1.91551 1.92024 1.92672 1.92060 1.92682 1.85322 1.94294 1.93877 1.93292 1.86060 1.88547 1.90072 1.94096 1.94023 1.93431 1.86114 1.88501 1.89969 1.93282 1.96606 1.91299 1.87390 1.89490 1.88102 1.93164 1.96567 1.91524 1.87327 1.89530 1.88056 2.09701 2.09226 2.09346 1.93478 1.86770 1.97135 1.89151 1.92673 1.86791 1.93682 1.86850 1.97110 1.89165 1.92494 1.86698 1.96237 1.88839 1.91263 1.89338 1.93344 1.87069 1.96175 1.88974 1.91337 1.89402 1.93260 1.86944 1.91542 1.92054 1.92670 1.92023 1.92703 1.85319 1.94154 1.93937 1.93383 1.86031 1.88502 1.90132 1.94218 1.93932 1.93385 1.86189 1.88447 1.89965 1.93153 1.96578 1.91444 1.87314 1.89589 1.88095 1.93261 1.96630 1.91353 1.87389 1.89429 1.88103 3.10400 3.17353 -1.61390 1.57903 1.58845 -1.50180 2.37789 0.31776 -1.73264 -0.80423 -2.86436 1.36843 -2.37606 -0.31507 1.73621 0.80604 2.86703 -1.36487 0.86405 -1.22777 3.02146 2.90946 0.81763 -1.21632 -1.33370 2.85766 0.82371 3.11974 -1.09284 1.02170 1.03002 3.10062 -1.06802 -1.04687 1.02373 3.13827 2.95225 -1.23209 0.86202 -1.15216 0.94668 3.04079 0.90231 3.00116 -1.18792 -0.86859 1.22265 -3.02617 -2.91497 -0.82373 1.21064 1.32857 -2.86337 -0.82900 -3.12754 1.08470 -1.03047 -1.03901 -3.10995 1.05807 1.03728 -1.03366 3.13436 -2.94814 1.23810 -0.85672 1.15873 -0.93821 -3.03303 -0.89630 -2.99325 1.19512 -0.97641 -3.09217 1.15130 1.11299 -1.00277 -3.04248 -3.12290 1.04452 -0.99518 0.97924 3.09479 -1.14841 -1.10906 1.00650 3.04647 3.12506 -1.04257 0.99741 2.36666 0.30731 -1.74377 -0.80723 -2.86658 1.36553 -2.36731 -0.30622 1.74409 0.80649 2.86758 -1.36530 0.86835 -1.22231 3.02664 2.91315 0.82248 -1.21175 -1.32954 2.86298 0.82875 3.13124 -1.08223 1.03409 1.04385 3.11356 -1.05330 -1.03414 1.03557 -3.13129 2.94703 -1.23939 0.85544 -1.15901 0.93777 3.03260 0.89607 2.99284 -1.19551 -0.86554 1.22644 -3.02284 -2.91253 -0.82056 1.21335 1.33220 -2.85901 -0.82511 -3.11546 1.09564 -1.01855 -1.02513 -3.09722 1.07178 1.05030 -1.02179 -3.13598 -2.95176 1.23257 -0.86208 1.15315 -0.94569 -3.04034 -0.90057 -2.99942 1.18912 -0.97808 -3.09351 1.14984 1.10968 -1.00575 -3.04559 -3.12473 1.04302 -0.99682 0.97597 3.09160 -1.15174 -1.11351 1.00211 3.04196 3.12252 -1.04504 0.99480</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000347 0.000066 0.116782 0.029543</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.145174e-05</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0628721775</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">C18H36FeN2(5)</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">0.5327909 0.1637041 0.1636418</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>
                     </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="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 512 512 512 512 512 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">-940.390681714068</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-940.390681714</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">6.0126</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.818066764420e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.459027330245e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.497601636014e+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=      848216 IEndB=      848216 NGot= 13421772800 MDV= 13421201815</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX= 13421201815 LenY= 13420928809</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">6.0126</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="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Minotr: UHF open shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111</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= 13421771232 using IRadAn= 2.</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=T KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 1 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F 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= 500 IOpCl= 0 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="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= 7.13D-14 1.00D-09 XBig12= 2.10D+02 3.87D+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= 7.13D-14 1.00D-09 XBig12= 1.25D+01 1.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 7.13D-14 1.00D-09 XBig12= 7.05D-01 2.34D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 7.13D-14 1.00D-09 XBig12= 9.01D-03 1.36D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 4 Test12= 7.13D-14 1.00D-09 XBig12= 1.65D-04 2.35D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 5 Test12= 7.13D-14 1.00D-09 XBig12= 2.19D-06 1.84D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 6 Test12= 7.13D-14 1.00D-09 XBig12= 1.85D-08 1.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 7 Test12= 7.13D-14 1.00D-09 XBig12= 1.43D-10 7.25D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 8 Test12= 7.13D-14 1.00D-09 XBig12= 1.16D-12 9.17D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 9 Test12= 7.13D-14 1.00D-09 XBig12= 1.19D-14 6.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 10 Test12= 7.13D-14 1.00D-09 XBig12= 1.30D-16 1.15D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1270 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 235.13 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">291.185 -0.029 207.125 0.250 -0.006 207.069</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">264.066 0.077 237.508 0.828 -0.000 237.481</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">Fe N C C C C C C C C C H H H H H H H H H H H H H H H H H H N C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="57">57 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00002 0.00878 0.00223 0.00174 0.00292 0.00281 0.00013 0.01478 0.01488 0.00687 0.00679 -0.00006 -0.00005 0.00038 0.00037 0.00013 0.00003 0.00211 0.00208 0.00146 0.00148 0.00036 0.00030 0.00039 0.00038 -0.00012 -0.00012 -0.00011 -0.00011 0.00873 0.00224 0.00174 0.00290 0.00277 0.00013 0.01472 0.01468 0.00687 0.00684 -0.00006 -0.00006 0.00039 0.00036 0.00013 0.00003 0.00201 0.00213 0.00144 0.00147 0.00026 0.00038 0.00039 0.00038 -0.00012 -0.00012 -0.00011 -0.00011</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00088 0.70882 0.62683 0.48830 0.82111 0.78959 0.03748 4.15384 4.18151 1.93108 1.90762 -0.06327 -0.06141 0.42958 0.40910 0.14876 0.03284 2.35425 2.32110 1.63421 1.65207 0.39936 0.33183 0.43523 0.42045 -0.13212 -0.13085 -0.11903 -0.12814 0.70479 0.63073 0.48980 0.81407 0.77891 0.03718 4.13607 4.12611 1.93143 1.92200 -0.06171 -0.06154 0.43282 0.40151 0.14726 0.03230 2.24243 2.37835 1.61456 1.63811 0.29602 0.42151 0.43551 0.42503 -0.13352 -0.13147 -0.12440 -0.12376</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00031 0.25292 0.22367 0.17424 0.29299 0.28175 0.01337 1.48219 1.49207 0.68906 0.68068 -0.02258 -0.02191 0.15329 0.14598 0.05308 0.01172 0.84006 0.82823 0.58313 0.58950 0.14250 0.11841 0.15530 0.15003 -0.04714 -0.04669 -0.04247 -0.04572 0.25149 0.22506 0.17477 0.29048 0.27794 0.01327 1.47585 1.47230 0.68918 0.68582 -0.02202 -0.02196 0.15444 0.14327 0.05255 0.01153 0.80015 0.84865 0.57612 0.58452 0.10563 0.15040 0.15540 0.15166 -0.04764 -0.04691 -0.04439 -0.04416</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00029 0.23644 0.20909 0.16288 0.27389 0.26338 0.01250 1.38557 1.39480 0.64414 0.63631 -0.02110 -0.02048 0.14329 0.13646 0.04962 0.01095 0.78529 0.77424 0.54511 0.55107 0.13321 0.11069 0.14518 0.14025 -0.04407 -0.04365 -0.03970 -0.04274 0.23509 0.21039 0.16338 0.27154 0.25982 0.01240 1.37964 1.37632 0.64426 0.64111 -0.02058 -0.02053 0.14437 0.13393 0.04912 0.01078 0.74799 0.79333 0.53856 0.54641 0.09874 0.14060 0.14527 0.14177 -0.04454 -0.04385 -0.04149 -0.04128</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">2.587885 -0.054814 0.030949 0.031585 0.016782 0.016905 0.011654 0.004343 0.005477 0.006320 0.006654 0.008061 0.008262 0.006478 0.006621 0.006075 0.009076 -0.002143 -0.001863 -0.021401 -0.020796 -0.011575 -0.010981 0.003023 0.003242 0.008645 0.008742 0.001905 0.002176 -0.055065 0.031072 0.031483 0.016791 0.016814 0.011638 0.004522 0.005267 0.006380 0.006677 0.008082 0.008169 0.006498 0.006586 0.006065 0.009074 -0.002098 -0.001865 -0.021247 -0.020757 -0.011203 -0.011287 0.003100 0.003204 0.008699 0.008767 0.001988 0.002236</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="57">-1.294732 -0.035464 -0.014263 -0.010568 -0.006065 -0.010574 -0.005872 0.012821 -0.005178 -0.014124 0.005506 -0.000468 -0.008705 -0.001913 -0.003804 -0.003111 -0.004525 0.005918 0.001743 0.009202 0.033039 0.034241 -0.016545 -0.004325 0.002349 -0.006773 -0.002800 -0.013338 0.008660 0.089867 -0.020956 -0.016783 -0.006169 -0.010634 -0.005748 0.000601 -0.017207 -0.012232 0.007430 0.000603 -0.007555 -0.002751 -0.004592 -0.002938 -0.004554 0.000249 -0.003858 -0.011779 0.012196 0.027658 -0.022674 -0.005584 0.001195 -0.006002 -0.002029 -0.011004 0.011092</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="57">-1.293153 0.090278 -0.016686 -0.021017 -0.010717 -0.006331 -0.005782 -0.017164 -0.000299 0.007804 -0.012160 -0.007593 0.000442 -0.004565 -0.002817 -0.002964 -0.004551 -0.003775 0.000121 0.012198 -0.012243 -0.022666 0.027527 0.001302 -0.005590 -0.001872 -0.005942 0.011433 -0.010836 -0.034802 -0.010117 -0.014700 -0.010621 -0.006180 -0.005890 -0.005123 0.011939 0.005853 -0.014107 -0.008685 -0.000614 -0.003746 -0.001994 -0.003127 -0.004520 0.001848 0.005722 0.033026 0.008562 -0.016456 0.033961 0.002484 -0.004400 -0.002697 -0.006738 0.009016 -0.013329</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">0.002522 0.014291 0.025103 -0.027562 0.011750 -0.001023 0.001872 0.033870 -0.023534 0.001423 -0.018487 0.011762 0.000889 0.006195 -0.003442 0.001707 -0.000364 0.010231 -0.008822 0.020140 -0.021888 0.027216 -0.009779 0.003582 -0.009077 -0.001973 -0.008173 -0.000272 -0.017438 -0.017113 -0.018427 0.022006 -0.011782 -0.001923 -0.002373 -0.029237 0.015598 0.003579 0.018861 -0.012372 -0.003985 -0.005469 0.001945 -0.002188 0.000516 -0.008285 0.006286 -0.015658 0.016920 -0.025238 0.002790 -0.001270 0.008482 0.004323 0.009027 0.004987 0.018309</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="57">0.038961 -0.016265 0.022663 -0.017770 -0.001882 -0.011571 -0.002275 0.015433 -0.029233 0.018884 0.003753 -0.003876 -0.012347 0.002006 -0.005415 -0.002137 0.000595 0.006232 -0.008361 0.016493 -0.015749 0.002736 -0.025747 0.008457 -0.001206 0.009151 0.004384 0.018196 0.005163 -0.011575 0.028253 -0.024370 0.001173 -0.011463 -0.001761 0.023093 -0.033780 0.018595 -0.001195 -0.000774 -0.011669 0.003500 -0.006121 -0.001646 0.000449 0.008708 -0.010326 0.021371 -0.020370 0.009515 -0.027519 0.009092 -0.003522 0.008310 0.002095 0.017533 0.000494</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="57">0.000016 -0.233464 0.012949 0.011081 -0.000428 0.000719 -0.000233 0.020976 0.024971 -0.000783 -0.006193 -0.003144 -0.001051 0.001332 0.001742 -0.000331 0.000060 0.009791 0.010751 0.042702 0.036028 0.004298 0.017636 0.003275 0.001336 -0.000871 -0.001982 -0.001360 -0.007415 0.233711 -0.011772 -0.012246 -0.000774 0.000402 0.000228 -0.025141 -0.020827 0.006225 0.000999 0.000994 0.003158 -0.001798 -0.001273 0.000327 -0.000058 -0.010849 -0.009634 -0.036762 -0.041896 -0.017525 -0.004326 -0.001409 -0.003173 0.001988 0.000914 0.007347 0.001605</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">-7.0E-4 1.0 0.0079 -0.01 -0.0079 0.9999 0.9999 6.0E-4 0.01</matrix>
                     <vector3 dictRef="g:coupling.au">-1.2947 -1.2935 2.5883</vector3>
                     <vector3 dictRef="g:coupling.mhz">-22.416 -22.395 44.81</vector3>
                     <vector3 dictRef="g:coupling.g">-7.998 -7.991 15.989</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.477 -7.47 14.947</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Fe</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">57</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0091 0.794 0.6079 0.9978 -0.033 0.0581 -0.0662 -0.6071 0.7919</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2144 -0.0562 0.2706</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.268 -2.169 10.437</vector3>
                     <vector3 dictRef="g:coupling.g">-2.95 -0.774 3.724</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.758 -0.723 3.482</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0096 -0.6825 0.7308 -0.5277 0.6173 0.5835 0.8494 0.3912 0.3542</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0285 -0.0235 0.052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.822 -3.151 6.973</vector3>
                     <vector3 dictRef="g:coupling.g">-1.364 -1.124 2.488</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.275 -1.051 2.326</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">0.0157 -0.5176 0.8555 0.5135 0.7383 0.4373 0.8579 -0.4324 -0.2774</matrix>
                     <vector3 dictRef="g:coupling.au">-0.028 -0.0232 0.0512</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.764 -3.11 6.874</vector3>
                     <vector3 dictRef="g:coupling.g">-1.343 -1.11 2.453</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.255 -1.037 2.293</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">-0.3437 0.7253 -0.5966 -0.1892 0.5687 0.8005 0.9198 0.388 -0.0582</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0113 -0.0106 0.0219</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.514 -1.419 2.933</vector3>
                     <vector3 dictRef="g:coupling.g">-0.54 -0.506 1.047</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.505 -0.473 0.978</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">0.3344 -0.4083 0.8494 0.1879 0.9121 0.3644 0.9235 -0.0378 -0.3818</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0112 -0.0105 0.0217</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.507 -1.409 2.916</vector3>
                     <vector3 dictRef="g:coupling.g">-0.538 -0.503 1.04</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.503 -0.47 0.973</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">0.1638 -0.5984 0.7843 -0.0059 0.7944 0.6074 0.9865 0.1041 -0.1266</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0061 -0.0061 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.816 -0.814 1.63</vector3>
                     <vector3 dictRef="g:coupling.g">-0.291 -0.29 0.581</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.272 -0.271 0.544</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2675 -0.6019 0.7524 0.7441 -0.3671 -0.5582 0.6122 0.7092 0.3497</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0285 -0.0239 0.0524</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.818 -3.213 7.031</vector3>
                     <vector3 dictRef="g:coupling.g">-1.363 -1.146 2.509</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.274 -1.072 2.345</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3132 -0.5276 0.7896 0.7152 0.6781 0.1694 0.6248 -0.5117 -0.5897</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0286 -0.0238 0.0523</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.835 -3.189 7.024</vector3>
                     <vector3 dictRef="g:coupling.g">-1.368 -1.138 2.506</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.279 -1.064 2.343</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3328 0.8916 0.3072 0.6392 0.4527 -0.6217 0.6934 0.0105 0.7205</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0149 -0.011 0.026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.003 -1.482 3.484</vector3>
                     <vector3 dictRef="g:coupling.g">-0.715 -0.529 1.243</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.668 -0.494 1.162</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">0.3188 0.5297 0.786 0.6391 0.4923 -0.5909 0.7 -0.6907 0.1816</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0148 -0.0111 0.0259</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.987 -1.484 3.471</vector3>
                     <vector3 dictRef="g:coupling.g">-0.709 -0.53 1.239</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.663 -0.495 1.158</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">-0.3402 0.7002 0.6277 0.492 -0.4363 0.7533 0.8014 0.5651 -0.1961</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 -0.0083 0.0173</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.802 -4.43 9.232</vector3>
                     <vector3 dictRef="g:coupling.g">-1.713 -1.581 3.294</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.602 -1.478 3.08</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3264 0.7933 0.514 0.4948 -0.6067 0.6221 0.8054 0.0513 -0.5905</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 -0.0084 0.0174</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.813 -4.457 9.269</vector3>
                     <vector3 dictRef="g:coupling.g">-1.717 -1.59 3.307</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.605 -1.487 3.092</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3292 0.7938 -0.5114 -0.3652 0.3924 0.8442 0.8708 0.4647 0.1607</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0048 0.0102</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.85 -2.568 5.418</vector3>
                     <vector3 dictRef="g:coupling.g">-1.017 -0.916 1.933</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.951 -0.857 1.807</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3188 -0.3048 0.8975 0.3614 0.9144 0.1822 0.8762 -0.2663 -0.4017</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0048 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.845 -2.57 5.416</vector3>
                     <vector3 dictRef="g:coupling.g">-1.015 -0.917 1.932</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.949 -0.857 1.806</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">0.2752 -0.5914 0.758 -0.003 0.7879 0.6158 0.9614 0.1718 -0.215</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0034 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.857 -1.802 3.659</vector3>
                     <vector3 dictRef="g:coupling.g">-0.663 -0.643 1.306</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.62 -0.601 1.221</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">-0.0506 -0.6048 0.7947 -0.0052 0.7959 0.6054 0.9987 -0.0265 0.0434</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0045 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.473 -2.389 4.862</vector3>
                     <vector3 dictRef="g:coupling.g">-0.882 -0.853 1.735</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.825 -0.797 1.622</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">0.0875 -0.5655 0.8201 0.864 -0.3667 -0.345 0.4959 0.7387 0.4565</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0099 -0.009 0.0188</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.262 -4.789 10.05</vector3>
                     <vector3 dictRef="g:coupling.g">-1.878 -1.709 3.586</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.755 -1.597 3.352</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1127 -0.6277 0.7702 0.855 0.4561 0.2466 -0.5062 0.6308 0.5882</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0099 -0.009 0.0188</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.263 -4.792 10.055</vector3>
                     <vector3 dictRef="g:coupling.g">-1.878 -1.71 3.588</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.756 -1.598 3.354</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5226 0.7106 -0.4711 0.7988 0.215 -0.5619 0.298 0.67 0.68</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0339 -0.0276 0.0615</vector3>
                     <vector3 dictRef="g:coupling.mhz">-18.097 -14.717 32.814</vector3>
                     <vector3 dictRef="g:coupling.g">-6.458 -5.251 11.709</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.037 -4.909 10.946</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5227 -0.2644 0.8105 0.7945 0.4958 -0.3506 -0.3092 0.8272 0.4692</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0341 -0.0275 0.0617</vector3>
                     <vector3 dictRef="g:coupling.mhz">-18.22 -14.676 32.897</vector3>
                     <vector3 dictRef="g:coupling.g">-6.502 -5.237 11.738</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.078 -4.895 10.973</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8411 -0.3599 -0.4037 0.339 -0.2307 0.912 0.4214 0.904 0.072</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0245 -0.0227 0.0473</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.09 -12.131 25.222</vector3>
                     <vector3 dictRef="g:coupling.g">-4.671 -4.329 9.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.367 -4.047 8.413</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8406 0.478 0.2547 -0.3293 0.8244 -0.4603 -0.43 0.303 0.8504</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0243 -0.0225 0.0468</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.989 -11.997 24.986</vector3>
                     <vector3 dictRef="g:coupling.g">-4.635 -4.281 8.916</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.333 -4.002 8.334</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">-0.6597 -0.0467 0.7501 -0.2426 0.9579 -0.1537 0.7113 0.2834 0.6432</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0063 -0.0058 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.382 -3.072 6.454</vector3>
                     <vector3 dictRef="g:coupling.g">-1.207 -1.096 2.303</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.128 -1.025 2.153</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">0.653 0.7196 -0.236 0.2348 0.1039 0.9665 0.72 -0.6865 -0.1011</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0063 -0.0057 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.375 -3.063 6.438</vector3>
                     <vector3 dictRef="g:coupling.g">-1.204 -1.093 2.297</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.126 -1.022 2.147</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">-0.4612 -0.5665 0.6829 -0.2122 0.8177 0.5351 0.8616 -0.1019 0.4973</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0068 0.0142</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.911 -3.645 7.555</vector3>
                     <vector3 dictRef="g:coupling.g">-1.395 -1.301 2.696</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.304 -1.216 2.52</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4588 -0.5118 0.7264 0.2039 0.735 0.6467 0.8648 -0.4448 0.2329</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0068 0.0141</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.903 -3.634 7.537</vector3>
                     <vector3 dictRef="g:coupling.g">-1.393 -1.297 2.689</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.302 -1.212 2.514</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2841 0.9239 0.2564 0.7395 0.3814 -0.5547 0.6103 -0.032 0.7915</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0136 -0.0119 0.0255</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.273 -6.342 13.615</vector3>
                     <vector3 dictRef="g:coupling.g">-2.595 -2.263 4.858</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.426 -2.116 4.542</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2733 0.4911 0.8271 0.7383 0.444 -0.5077 -0.6166 0.7494 -0.2413</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0135 -0.0119 0.0254</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.221 -6.328 13.549</vector3>
                     <vector3 dictRef="g:coupling.g">-2.576 -2.258 4.834</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.409 -2.111 4.519</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0079 -0.6095 0.7928 0.998 0.0453 0.0447 -0.0632 0.7915 0.6079</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2144 -0.0564 0.2707</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.267 -2.174 10.441</vector3>
                     <vector3 dictRef="g:coupling.g">-2.95 -0.776 3.726</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.758 -0.725 3.483</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0178 0.8542 0.5197 -0.5258 -0.4341 0.7315 0.8504 -0.2863 0.4415</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0285 -0.0234 0.0519</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.825 -3.146 6.97</vector3>
                     <vector3 dictRef="g:coupling.g">-1.365 -1.122 2.487</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.276 -1.049 2.325</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0178 0.72 0.6937 0.5146 -0.6015 0.6111 0.8572 0.3461 -0.3813</matrix>
                     <vector3 dictRef="g:coupling.au">-0.028 -0.0232 0.0512</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.762 -3.109 6.872</vector3>
                     <vector3 dictRef="g:coupling.g">-1.342 -1.109 2.452</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.255 -1.037 2.292</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">0.3391 0.8477 0.408 -0.1946 -0.3611 0.912 0.9204 -0.3886 0.0425</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0113 -0.0106 0.0218</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.51 -1.418 2.928</vector3>
                     <vector3 dictRef="g:coupling.g">-0.539 -0.506 1.045</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.504 -0.473 0.977</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.333 0.6205 0.71 -0.1938 0.782 -0.5924 0.9228 -0.0597 -0.3807</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0112 -0.0105 0.0217</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.504 -1.404 2.908</vector3>
                     <vector3 dictRef="g:coupling.g">-0.537 -0.501 1.037</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.502 -0.468 0.97</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1637 0.7255 0.6684 -0.0172 -0.6754 0.7373 0.9864 -0.1322 -0.0981</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0061 -0.0061 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.815 -0.813 1.628</vector3>
                     <vector3 dictRef="g:coupling.g">-0.291 -0.29 0.581</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.272 -0.271 0.543</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3377 0.7875 0.5156 0.7117 0.1448 -0.6874 0.616 -0.5991 0.5115</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0284 -0.0237 0.0521</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.811 -3.185 6.995</vector3>
                     <vector3 dictRef="g:coupling.g">-1.36 -1.136 2.496</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.271 -1.062 2.333</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">0.246 0.7627 0.5982 0.7443 -0.5439 0.3874 -0.6209 -0.3499 0.7015</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0285 -0.0237 0.0522</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.826 -3.182 7.008</vector3>
                     <vector3 dictRef="g:coupling.g">-1.365 -1.136 2.501</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.276 -1.062 2.338</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">0.3311 0.7808 -0.5299 0.6389 -0.5988 -0.483 0.6944 0.1786 0.6971</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0149 -0.011 0.026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.005 -1.48 3.485</vector3>
                     <vector3 dictRef="g:coupling.g">-0.715 -0.528 1.243</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.669 -0.494 1.162</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">0.3234 -0.3132 0.8929 0.6366 -0.6261 -0.4502 0.7001 0.714 -0.0031</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0149 -0.011 0.0259</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.998 -1.48 3.478</vector3>
                     <vector3 dictRef="g:coupling.g">-0.713 -0.528 1.241</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.667 -0.494 1.16</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3408 -0.5197 0.7834 0.4911 0.6122 0.6197 0.8017 -0.5959 -0.0466</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 -0.0083 0.0173</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.806 -4.437 9.244</vector3>
                     <vector3 dictRef="g:coupling.g">-1.715 -1.583 3.298</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.603 -1.48 3.083</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3264 -0.6382 0.6973 0.4968 0.7434 0.4479 0.8042 -0.2002 -0.5597</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 -0.0083 0.0173</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.784 -4.436 9.221</vector3>
                     <vector3 dictRef="g:coupling.g">-1.707 -1.583 3.29</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.596 -1.48 3.076</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">0.3289 0.8983 0.2915 -0.3634 -0.1645 0.917 0.8716 -0.4075 0.2723</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0048 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.848 -2.567 5.415</vector3>
                     <vector3 dictRef="g:coupling.g">-1.016 -0.916 1.932</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.95 -0.856 1.806</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.32 0.5243 0.7891 -0.3626 0.8373 -0.4092 0.8753 0.1552 -0.458</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0048 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.839 -2.568 5.407</vector3>
                     <vector3 dictRef="g:coupling.g">-1.013 -0.916 1.929</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.947 -0.856 1.804</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">0.2758 0.7672 0.579 -4.0E-4 -0.6023 0.7983 0.9612 -0.2204 -0.1658</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0034 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.855 -1.8 3.655</vector3>
                     <vector3 dictRef="g:coupling.g">-0.662 -0.642 1.304</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.619 -0.6 1.219</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">-0.0498 0.7874 0.6145 -0.0027 -0.6153 0.7883 0.9988 0.0376 0.0328</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0045 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.471 -2.388 4.86</vector3>
                     <vector3 dictRef="g:coupling.g">-0.882 -0.852 1.734</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.824 -0.797 1.621</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">0.1267 0.7725 0.6222 0.8579 0.2296 -0.4597 0.498 -0.592 0.6336</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0098 -0.009 0.0188</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.255 -4.792 10.047</vector3>
                     <vector3 dictRef="g:coupling.g">-1.875 -1.71 3.585</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.753 -1.599 3.351</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0804 0.8227 0.5628 0.8591 -0.3435 0.3794 -0.5054 -0.453 0.7344</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0098 -0.0089 0.0188</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.247 -4.769 10.016</vector3>
                     <vector3 dictRef="g:coupling.g">-1.872 -1.702 3.574</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.75 -1.591 3.341</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5125 0.8117 0.2803 0.804 -0.3389 -0.4886 0.3016 -0.4757 0.8263</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0344 -0.0276 0.062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-18.332 -14.745 33.077</vector3>
                     <vector3 dictRef="g:coupling.g">-6.541 -5.261 11.803</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.115 -4.918 11.033</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5343 0.4552 0.7122 0.7875 -0.5744 -0.2236 0.3073 0.6804 -0.6654</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0335 -0.0273 0.0608</vector3>
                     <vector3 dictRef="g:coupling.mhz">-17.872 -14.573 32.445</vector3>
                     <vector3 dictRef="g:coupling.g">-6.377 -5.2 11.577</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.961 -4.861 10.823</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8402 0.2462 -0.4832 0.3381 0.4588 0.8217 -0.424 0.8537 -0.3022</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0241 -0.0223 0.0464</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.843 -11.912 24.755</vector3>
                     <vector3 dictRef="g:coupling.g">-4.583 -4.251 8.833</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.284 -3.973 8.257</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">0.8404 -0.4003 0.3654 0.3343 0.9135 0.2319 -0.4267 -0.0727 0.9015</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0246 -0.0228 0.0473</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.116 -12.139 25.255</vector3>
                     <vector3 dictRef="g:coupling.g">-4.68 -4.332 9.012</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.375 -4.049 8.424</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6594 0.2283 0.7163 0.2342 0.9677 -0.0929 0.7144 -0.1065 0.6916</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0063 -0.0058 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.381 -3.071 6.452</vector3>
                     <vector3 dictRef="g:coupling.g">-1.206 -1.096 2.302</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.128 -1.024 2.152</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">-0.6524 0.7561 0.0522 0.2421 0.1426 0.9597 0.7181 0.6388 -0.2761</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0063 -0.0058 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.384 -3.073 6.457</vector3>
                     <vector3 dictRef="g:coupling.g">-1.208 -1.097 2.304</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.129 -1.025 2.154</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4624 0.7189 0.519 -0.2055 -0.6563 0.726 0.8625 0.229 0.4513</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0068 0.0142</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.921 -3.653 7.574</vector3>
                     <vector3 dictRef="g:coupling.g">-1.399 -1.304 2.703</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.308 -1.219 2.526</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4554 0.6775 0.5775 0.2092 -0.5491 0.8092 0.8653 0.4894 0.1083</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0068 0.0141</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.905 -3.637 7.541</vector3>
                     <vector3 dictRef="g:coupling.g">-1.393 -1.298 2.691</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.302 -1.213 2.515</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">0.2837 0.8257 -0.4875 0.7381 -0.5126 -0.4387 0.6122 0.2354 0.7549</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0136 -0.0119 0.0255</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.272 -6.348 13.619</vector3>
                     <vector3 dictRef="g:coupling.g">-2.595 -2.265 4.86</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.426 -2.117 4.543</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">PT46073.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Apr  4 06:09:25 2021</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-14.39506 -14.39502 -10.31813 -10.31812 -10.31808 -10.31797 -10.28106 -10.28095 -10.28056 -10.28033 -10.27909 -10.27904 -10.27539 -10.27535 -10.27533 -10.27525 -10.26826 -10.26824 -10.26817 -10.26815 -3.68256 -2.49003 -2.44393 -2.44391 -0.98814 -0.98534 -0.89802 -0.89793 -0.86801 -0.86598 -0.81085 -0.80830 -0.78242 -0.78141 -0.77251 -0.77223 -0.76160 -0.76153 -0.68972 -0.68668 -0.65579 -0.65568 -0.59722 -0.58937 -0.55941 -0.55412 -0.54482 -0.54467 -0.53509 -0.52572 -0.52061 -0.51700 -0.51351 -0.51314 -0.49502 -0.49394 -0.49294 -0.48925 -0.48792 -0.48296 -0.46679 -0.46053 -0.46041 -0.45903 -0.45640 -0.44408 -0.44195 -0.43724 -0.43616 -0.43463 -0.43425 -0.42099 -0.41862 -0.41503 -0.41107 -0.41008 -0.40227 -0.39595 -0.39317 -0.39101 -0.39049 -0.38205 -0.37942 -0.37712 -0.37670 -0.32773 -0.32041 -0.25813 -0.25810</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="408">0.06968 0.06988 0.08361 0.08842 0.13859 0.13963 0.16333 0.17868 0.18134 0.19405 0.19411 0.19674 0.20016 0.20519 0.20723 0.21443 0.22254 0.22661 0.22737 0.24219 0.24739 0.24849 0.25086 0.25177 0.25183 0.26412 0.26573 0.26923 0.27259 0.27413 0.27906 0.27910 0.28870 0.28922 0.29302 0.29445 0.29818 0.30308 0.31123 0.31261 0.31608 0.31754 0.32279 0.32322 0.32941 0.33410 0.33487 0.34132 0.34395 0.35417 0.35770 0.35787 0.35923 0.36658 0.37256 0.37584 0.37881 0.38208 0.38895 0.39059 0.40089 0.40260 0.42345 0.43119 0.44562 0.44801 0.46405 0.48530 0.50344 0.52659 0.53617 0.59458 0.60003 0.60097 0.60972 0.61545 0.61771 0.62126 0.62477 0.65240 0.67294 0.67402 0.67875 0.68855 0.69132 0.70189 0.71231 0.72742 0.73257 0.73654 0.74113 0.74741 0.75317 0.75731 0.76805 0.77053 0.78128 0.78265 0.79480 0.80770 0.81775 0.83382 0.83490 0.84418 0.84739 0.85293 0.85691 0.86286 0.86567 0.87006 0.88119 0.88331 0.89423 0.90025 0.91509 0.91985 0.93368 0.93853 0.95215 0.95280 0.96127 0.96421 0.97755 0.97973 0.98358 0.98502 0.98643 0.99238 0.99436 1.00429 1.00797 1.01279 1.01391 1.01625 1.02009 1.02220 1.02467 1.03189 1.03752 1.04318 1.04405 1.05136 1.05667 1.06333 1.06536 1.06813 1.06820 1.08021 1.08545 1.08762 1.10106 1.11947 1.12622 1.13122 1.13796 1.14067 1.14448 1.15090 1.15507 1.16213 1.17446 1.18730 1.19729 1.20210 1.23169 1.24056 1.25473 1.26183 1.27363 1.29158 1.29718 1.31572 1.33612 1.36830 1.36858 1.39541 1.40041 1.40631 1.46562 1.47645 1.48822 1.51348 1.52670 1.54407 1.56685 1.58162 1.58948 1.59265 1.59864 1.63563 1.64574 1.64594 1.65087 1.65766 1.66659 1.68365 1.69469 1.70509 1.71052 1.72436 1.73915 1.74341 1.81429 1.83721 1.84421 1.84547 1.85743 1.86511 1.89937 1.90186 1.91223 1.92007 1.92324 1.92646 1.93133 1.93270 1.94840 1.95374 1.96996 1.97128 1.97686 1.97788 1.99428 1.99552 2.00137 2.00185 2.00545 2.02785 2.03555 2.03961 2.04503 2.04735 2.04745 2.05458 2.08144 2.09640 2.10905 2.11498 2.11641 2.12716 2.14006 2.14497 2.15537 2.15931 2.16058 2.16129 2.16547 2.17143 2.17584 2.18625 2.18995 2.19132 2.20241 2.20487 2.20653 2.21176 2.21234 2.21287 2.22508 2.22611 2.24761 2.24951 2.25537 2.25825 2.26064 2.26219 2.26698 2.27459 2.27709 2.28952 2.30703 2.31043 2.31359 2.31544 2.31951 2.32884 2.33505 2.33933 2.34171 2.35836 2.35889 2.36540 2.38306 2.38481 2.41599 2.41922 2.44570 2.44750 2.45847 2.45962 2.46078 2.46643 2.46889 2.47942 2.50178 2.50254 2.51075 2.51187 2.53118 2.53202 2.56257 2.58501 2.58542 2.59367 2.63561 2.63603 2.65769 2.69064 2.69835 2.69926 2.70598 2.70961 2.72631 2.73357 2.74529 2.74797 2.77037 2.77503 2.78160 2.78507 2.79360 2.79942 2.82961 2.83052 2.83883 2.84312 2.85106 2.85157 2.85211 2.86150 2.86722 2.87318 2.87928 2.88972 2.90743 2.90807 2.92827 2.92883 2.95563 2.95664 2.96962 2.97147 2.98616 2.98710 2.98833 2.99441 2.99912 3.00652 3.01062 3.01119 3.01394 3.02110 3.03449 3.03583 3.05342 3.05700 3.06385 3.07112 3.08434 3.08537 3.18345 3.19112 3.23106 3.23308 3.32032 3.33229 3.34734 3.35235 3.35721 3.36608 3.37482 3.38426 3.39900 3.40961 3.44286 3.44330 3.45438 3.45702 3.52849 3.53183 3.53461 3.55015 3.55225 3.55837 3.55871 3.55987 3.57218 3.57363 3.57813 3.57921 3.59790 3.60442 3.61634 3.62941 3.63490 3.63939 3.63998 3.64833 3.68510 3.68630 5.97303 5.98722 5.98734 5.99788 6.01702 6.01736 6.02052 34.24126</array>
                     <array dataType="xsd:double" dictRef="g:betaocc" size="85">-14.39291 -14.39287 -10.31812 -10.31812 -10.31808 -10.31797 -10.28081 -10.28071 -10.28031 -10.28010 -10.27910 -10.27904 -10.27531 -10.27527 -10.27525 -10.27518 -10.26810 -10.26808 -10.26801 -10.26799 -3.49553 -2.26066 -2.26064 -2.25816 -0.98418 -0.98156 -0.89732 -0.89724 -0.86648 -0.86463 -0.80788 -0.80565 -0.78174 -0.78071 -0.77177 -0.77149 -0.76125 -0.76118 -0.68873 -0.68597 -0.65422 -0.65411 -0.59429 -0.58868 -0.55595 -0.55344 -0.54178 -0.54162 -0.52969 -0.52509 -0.51989 -0.51645 -0.51007 -0.50994 -0.49389 -0.49261 -0.48917 -0.48641 -0.48628 -0.47859 -0.45830 -0.45817 -0.45763 -0.45635 -0.44320 -0.44262 -0.44101 -0.43611 -0.42588 -0.42411 -0.42401 -0.41292 -0.41264 -0.41092 -0.39481 -0.39258 -0.39149 -0.39107 -0.37753 -0.37744 -0.36205 -0.32533 -0.30899 -0.26790 -0.26751</array>
                     <array dataType="xsd:double" dictRef="g:betavirt" size="412">0.01430 0.05628 0.05633 0.07018 0.07075 0.07656 0.08617 0.10580 0.14796 0.14926 0.17411 0.18273 0.18566 0.19664 0.19856 0.20030 0.20200 0.20712 0.21001 0.22315 0.22680 0.22734 0.23617 0.24295 0.24928 0.25100 0.25233 0.25378 0.25411 0.26514 0.26797 0.27100 0.27312 0.27650 0.28089 0.28106 0.28952 0.29051 0.29463 0.29518 0.29882 0.30443 0.31160 0.31392 0.31663 0.31775 0.32307 0.32395 0.33188 0.33496 0.33666 0.34194 0.34578 0.35473 0.35971 0.35994 0.36425 0.36795 0.37410 0.37825 0.38119 0.38329 0.39151 0.39309 0.40185 0.40350 0.42699 0.43423 0.44738 0.44997 0.46821 0.48615 0.50638 0.53261 0.54024 0.59690 0.60207 0.60335 0.61272 0.61622 0.62666 0.62839 0.63589 0.65860 0.67502 0.67642 0.68355 0.69249 0.69288 0.70326 0.71822 0.73226 0.73594 0.73715 0.74645 0.75087 0.75843 0.76375 0.77069 0.77407 0.78288 0.78418 0.79727 0.81149 0.81986 0.83479 0.83541 0.84498 0.84926 0.85571 0.85849 0.86781 0.86888 0.88226 0.88424 0.88510 0.89507 0.90467 0.91757 0.92283 0.93427 0.94070 0.95303 0.95418 0.96418 0.96522 0.97802 0.98091 0.98388 0.98675 0.98718 0.99329 0.99578 1.00611 1.00872 1.01453 1.01524 1.01688 1.02117 1.02267 1.02582 1.03352 1.03853 1.04472 1.04529 1.05309 1.05801 1.06439 1.06667 1.07042 1.07073 1.08064 1.08675 1.08834 1.10795 1.12142 1.12712 1.13276 1.13940 1.14397 1.14606 1.15354 1.15759 1.16442 1.17564 1.18811 1.20047 1.20797 1.23624 1.25639 1.25886 1.27121 1.27666 1.29302 1.30226 1.31825 1.34166 1.36938 1.37176 1.39701 1.40174 1.40910 1.46764 1.47759 1.48911 1.51490 1.52758 1.54917 1.56997 1.58499 1.59301 1.59429 1.60086 1.63803 1.64740 1.64766 1.65277 1.65882 1.66812 1.68444 1.69570 1.70662 1.71111 1.72512 1.74153 1.74564 1.81679 1.83879 1.84474 1.84593 1.85916 1.86674 1.89972 1.90229 1.91420 1.92075 1.92394 1.92689 1.93183 1.93308 1.94888 1.95416 1.97049 1.97191 1.97794 1.97881 1.99532 1.99672 2.00188 2.00331 2.00644 2.02859 2.03598 2.04070 2.04602 2.04801 2.04822 2.05516 2.08194 2.09698 2.10970 2.11659 2.11719 2.12806 2.14063 2.14571 2.15598 2.15981 2.16143 2.16213 2.16583 2.17181 2.17649 2.18738 2.19036 2.19172 2.20323 2.20532 2.20744 2.21218 2.21277 2.21328 2.22703 2.22730 2.24787 2.24972 2.25610 2.25894 2.26117 2.26273 2.26869 2.27521 2.27771 2.29125 2.30778 2.31099 2.31433 2.31631 2.32023 2.32993 2.33684 2.34124 2.34242 2.35982 2.36028 2.36660 2.38469 2.38618 2.41658 2.41967 2.44666 2.44826 2.45999 2.46045 2.46154 2.46729 2.46927 2.48034 2.50198 2.50275 2.51119 2.51238 2.53163 2.53246 2.56316 2.58515 2.58558 2.59391 2.63597 2.63639 2.65818 2.69123 2.69897 2.69988 2.70626 2.70985 2.72680 2.73402 2.74583 2.74888 2.77058 2.77522 2.78188 2.78537 2.79450 2.80043 2.82988 2.83081 2.83908 2.84336 2.85165 2.85208 2.85251 2.86194 2.86759 2.87360 2.87989 2.89131 2.90784 2.90849 2.92858 2.92916 2.95591 2.95692 2.97021 2.97198 2.98654 2.98743 2.98864 2.99467 2.99930 3.00692 3.01084 3.01142 3.01429 3.02151 3.03483 3.03617 3.05381 3.05735 3.06409 3.07140 3.08453 3.08555 3.18511 3.19260 3.23186 3.23388 3.32072 3.33271 3.34762 3.35256 3.35759 3.36647 3.37509 3.38445 3.39915 3.40972 3.44296 3.44338 3.45457 3.45717 3.52890 3.53219 3.53494 3.55044 3.55255 3.55867 3.55906 3.56017 3.57235 3.57380 3.57837 3.57945 3.59824 3.60482 3.61661 3.62982 3.63514 3.63967 3.64019 3.64859 3.68524 3.68644 6.13454 6.13942 6.13944 6.17138 6.17157 6.17297 6.18936 34.35134</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">5-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.90063967e-03 -1.10902601e-01 1.72186479e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.91184846e+02 -2.92516988e-02 2.07124648e+02 2.50244998e-01 -5.63258816e-03 2.07069167e+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">-11.1573 -5.9054 -0.0007 -0.0006 -0.0005 11.2357 15.8216 26.1346 28.1723</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <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"
                               size="165">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="165">13.7114 25.2862 27.5820 58.0213 58.3234 132.5418 133.3817 134.8819 138.2781 142.7105 176.0738 180.5049 190.3601 193.1736 265.6128 271.3352 275.2523 283.5222 294.9992 298.0694 300.9827 307.1353 312.7228 316.2711 324.1034 328.6421 330.1064 346.5594 354.3502 385.2035 390.7762 415.8204 416.6071 429.9226 439.1212 481.1746 481.3995 501.8782 502.8362 523.8036 536.7932 560.5710 564.7162 598.5506 603.4317 761.6791 770.0959 777.7653 778.4833 875.7598 876.0282 887.4090 888.0495 933.2429 933.9387 936.9226 937.3833 938.6557 939.3434 966.7560 970.9434 976.8271 982.1575 987.9940 988.5992 1014.3798 1015.4525 1016.4586 1016.8414 1068.5504 1068.9669 1085.2615 1085.5392 1089.5641 1092.3719 1113.6707 1114.0583 1185.7763 1186.0859 1219.0269 1224.6794 1237.3504 1237.7831 1245.7181 1245.7536 1267.6000 1267.9984 1284.1132 1287.4660 1300.3129 1300.5777 1334.8616 1338.5970 1376.9730 1377.1504 1396.2375 1396.3782 1401.0417 1401.1189 1404.9501 1405.6424 1411.9864 1413.1208 1425.0626 1426.1049 1431.0703 1432.2510 1485.0528 1485.2443 1490.6692 1491.3226 1491.9386 1492.5154 1499.5650 1499.9549 1500.7207 1501.9356 1507.9505 1510.0561 1512.4283 1512.8600 1516.7058 1517.5546 1520.5239 1521.3949 1527.4253 1529.4007 1539.5941 1539.8151 3016.3358 3017.1774 3018.4673 3019.6531 3049.7249 3050.0217 3051.1323 3051.4491 3062.9704 3063.1024 3067.2280 3067.9520 3070.9293 3071.2669 3099.1912 3099.5185 3101.0448 3101.2338 3101.3969 3102.3421 3103.0163 3103.3424 3117.3417 3117.8738 3134.5319 3134.9248 3137.9669 3138.3482 3140.2003 3140.6775 3143.5956 3144.5863 3170.6287 3170.7384 3190.4795 3190.5772</array>
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               <property dictRef="cc:multipole">
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         </module>
      </module>
   </module>
</module>
