<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000193850</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</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=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="0.46901"
                        y3="-0.63312"
                        z3="1.00698"/>
                  <atom elementType="P"
                        id="a2"
                        x3="1.01073"
                        y3="2.44411"
                        z3="0.8716"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.01062"
                        y3="-0.92368"
                        z3="0.72076"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.93895"
                        y3="-1.25945"
                        z3="0.62422"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.05736"
                        y3="-1.99445"
                        z3="-1.58694"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.16996"
                        y3="-0.49966"
                        z3="-0.50295"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.48087"
                        y3="-0.98484"
                        z3="-2.18723"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.94239"
                        y3="-0.45924"
                        z3="-0.22345"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.85834"
                        y3="0.26134"
                        z3="0.14802"/>
                  <atom elementType="O"
                        id="a10"
                        x3="1.89702"
                        y3="-3.79844"
                        z3="-1.14452"/>
                  <atom elementType="O"
                        id="a11"
                        x3="3.65137"
                        y3="-3.23402"
                        z3="-2.93267"/>
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                        id="a12"
                        x3="0.88191"
                        y3="0.88479"
                        z3="1.42433"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-0.25352"
                        y3="-1.29996"
                        z3="2.08065"/>
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                        y3="1.31354"
                        z3="-2.72248"/>
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                        x3="-4.65363"
                        y3="2.83596"
                        z3="1.11186"/>
                  <atom elementType="O"
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                        x3="6.71745"
                        y3="0.17522"
                        z3="-1.39744"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-0.86237"
                        y3="3.85451"
                        z3="3.43781"/>
                  <atom elementType="O"
                        id="a18"
                        x3="1.56996"
                        y3="3.16335"
                        z3="2.20127"/>
                  <atom elementType="O"
                        id="a19"
                        x3="2.32728"
                        y3="2.34476"
                        z3="-0.05894"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-0.24915"
                        y3="2.86659"
                        z3="0.24886"/>
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                        x3="-3.38126"
                        y3="1.05312"
                        z3="1.89703"/>
                  <atom elementType="N"
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                        x3="-2.81481"
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                        z3="2.38551"/>
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                        x3="-2.60418"
                        y3="-0.6762"
                        z3="-0.65344"/>
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                        x3="-3.84235"
                        y3="-0.04518"
                        z3="-1.34878"/>
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                        x3="-4.78827"
                        y3="0.38726"
                        z3="-0.18369"/>
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                        x3="-4.06372"
                        y3="-0.04113"
                        z3="1.11668"/>
                  <atom elementType="C"
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                        x3="2.32483"
                        y3="-1.44165"
                        z3="-0.75908"/>
                  <atom elementType="C"
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                        x3="3.32427"
                        y3="-0.29376"
                        z3="-1.05234"/>
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                        x3="2.89786"
                        y3="-2.88168"
                        z3="-0.73364"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-1.38789"
                        y3="0.25302"
                        z3="-0.6991"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.4730"
                        y3="-0.73735"
                        z3="-1.98464"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.15494"
                        y3="-3.08876"
                        z3="-1.60852"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-3.6896"
                        y3="2.44622"
                        z3="1.74496"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-2.31174"
                        y3="0.63888"
                        z3="2.72297"/>
                  <atom elementType="C"
                        id="a35"
                        x3="5.64887"
                        y3="0.23359"
                        z3="-1.9367"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-1.48988"
                        y3="1.54188"
                        z3="3.30797"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-1.63403"
                        y3="2.96719"
                        z3="3.1006"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.36293"
                        y3="-1.69671"
                        z3="-1.03141"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.59003"
                        y3="0.79026"
                        z3="-2.03686"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.09107"
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                        z3="-0.23341"/>
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                        id="a41"
                        x3="-4.71066"
                        y3="-0.6422"
                        z3="1.80474"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.45797"
                        y3="-1.39903"
                        z3="-1.46603"/>
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                        y3="0.59113"
                        z3="-1.51284"/>
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                        id="a44"
                        x3="3.09763"
                        y3="-3.17892"
                        z3="0.33213"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.47586"
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                        z3="-0.00115"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.22805"
                        y3="0.66139"
                        z3="-1.72333"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.0984"
                        y3="-0.84374"
                        z3="-3.03612"/>
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                        id="a48"
                        x3="4.79586"
                        y3="-3.94497"
                        z3="-1.30629"/>
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                        id="a49"
                        x3="-5.00138"
                        y3="-1.64058"
                        z3="-1.63969"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.65185"
                        y3="-0.03005"
                        z3="-0.75915"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.16868"
                        y3="-0.45902"
                        z3="2.8340"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.92397"
                        y3="-0.41838"
                        z3="0.86883"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.78666"
                        y3="-3.78666"
                        z3="-2.13244"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.35637"
                        y3="-3.50015"
                        z3="-3.56225"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.98945"
                        y3="4.35749"
                        z3="2.22623"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-0.66259"
                        y3="1.21788"
                        z3="3.94826"/>
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                        id="a57"
                        x3="5.99778"
                        y3="2.02682"
                        z3="-2.72919"/>
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                        id="a58"
                        x3="0.8867"
                        y3="3.54794"
                        z3="2.87445"/>
                  <atom elementType="H"
                        id="a59"
                        x3="3.16544"
                        y3="1.91946"
                        z3="0.37333"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a50" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a52" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a53" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a54" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a57" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a58" order="S"/>
                  <bond atomRefs2="a19 a59" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
               </bondArray>
               <formula concise="C 15 H 22 N 2 O 18 P 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">558.1106219999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-7(20)6(19)4(32-12)3-31-37(30,35-36(27,28)29)34-10-8(21)11(13(23)24)33-14(25)9(10)22/h1-2,4,6-12,14,16,19-23,25,27-28H,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,34,30,23,37,24,25,28,29,27,31,26,35,32,33,22,21,17,7,8,9,10,14,16,11,15,18,19,20,13,6,3,5,4,12,2,1/E:(27,28)/CRV:1.3,2.3,5.3,13.3,15.3,18.1,24.1,26.1,29.1,30.1,36.4,37.4/rA:59P4P4OOOOOOOOOOO1OO1O1O1OOO1NNCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s1;;;;;;s1s2;s1;;;;;s2;s2;s2;;;s3;s7s23;s8s24;s3s21s25;s4;s9s27;s10s27;s6s23;s5s28;s5s11s29;s15s21s22;s21;s14s16s31;s34;s17s22s36;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s7;s8;s34;s9;s10;s11;s22;s36;s14;s18;s19;/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">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23213.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000193850.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</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=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</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">000193850</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 1 1 2 2 2 2 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 11 14 14 15 16 17 18 19 21 21 21 22 22 22 23 23 23 24 24 25 25 26 27 27 27 28 28 29 29 30 30 31 31 32 34 34 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">4 6 12 13 12 18 19 20 23 26 27 31 32 30 24 49 25 50 28 52 29 53 32 54 35 57 33 35 37 58 59 26 33 34 33 37 55 24 30 38 25 39 26 40 41 28 29 42 31 43 32 44 45 46 35 47 48 36 51 37 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.643 1.645 1.6275 1.4558 1.6594 1.6119 1.6153 1.4675 1.4543 1.4299 1.4476 1.4422 1.4186 1.4451 1.412 1.0004 1.4318 0.9872 1.4263 0.9929 1.4181 0.9941 1.4241 0.9819 1.3797 0.9958 1.2174 1.1984 1.2233 1.0334 1.0345 1.5073 1.4349 1.4134 1.4131 1.4332 1.0325 1.5539 1.5313 1.1147 1.5618 1.1113 1.549 1.1135 1.1195 1.55 1.5501 1.1194 1.5445 1.127 1.5455 1.1243 1.1111 1.1142 1.5257 1.1213 1.1114 1.3539 1.1127 1.4475 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">4 4 4 6 6 12 12 12 12 18 18 19 23 1 31 1 24 25 28 29 32 1 35 2 2 26 26 33 33 33 37 3 3 3 24 24 30 7 7 7 23 23 25 8 8 8 24 24 26 3 3 3 21 21 25 4 4 4 28 28 29 9 9 9 27 27 31 10 10 10 27 27 32 6 6 6 23 23 45 5 5 5 28 28 35 5 5 5 11 11 29 15 15 21 21 21 36 14 14 16 34 34 37 17 17 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 8 9 10 11 12 14 18 19 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">6 12 13 12 13 13 18 19 20 19 20 20 26 27 32 30 49 50 52 53 54 2 57 58 59 33 34 34 37 55 55 24 30 38 30 38 38 23 25 39 25 39 39 24 26 40 26 40 40 21 25 41 25 41 41 28 29 42 29 42 42 27 31 43 31 43 43 27 32 44 32 44 44 23 45 46 45 46 46 28 35 47 35 47 47 11 29 48 29 48 48 21 22 22 36 51 51 16 31 31 37 56 56 22 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">99.4745 100.8537 116.1812 104.9669 121.4211 111.3456 99.8731 101.383 110.1954 102.7032 121.2961 118.2285 111.2501 120.6018 114.2335 119.6181 110.274 109.7138 111.6718 111.0152 111.7112 144.1649 112.9257 118.2976 116.4189 123.5489 115.6179 120.6029 124.3216 116.7198 118.5545 105.6198 110.6974 103.009 111.9084 113.1093 111.9337 110.8427 110.6926 103.6088 105.1419 113.6664 113.0315 107.6845 103.7002 110.3585 105.4487 113.425 115.5008 104.9488 106.4236 105.3312 116.4622 109.465 113.2124 105.0377 101.5246 113.0956 116.9195 110.5879 109.3916 111.7427 109.9555 102.2727 112.4 111.0197 108.9656 109.5675 108.8701 103.2467 114.5749 109.0775 110.8949 110.445 112.6204 101.2316 112.8358 111.3318 107.7643 112.6591 103.519 108.1348 111.8069 110.1709 110.3243 108.5287 113.9196 102.9032 104.62 112.2213 114.7299 122.4179 121.3761 116.2032 121.0888 116.4087 122.4734 121.1996 106.6781 132.0977 122.3013 120.9206 116.7633 117.5336 127.7274 114.7214</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="161">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="161">6 12 13 4 12 13 4 6 13 18 19 20 12 19 20 12 18 20 26 26 26 23 23 23 1 1 1 32 32 32 31 31 31 1 1 1 49 49 49 50 50 50 52 52 52 53 53 53 54 54 54 57 57 33 33 33 34 34 34 26 26 34 34 26 26 33 33 37 37 55 55 33 33 55 55 3 3 3 30 30 30 38 38 38 3 3 3 24 24 24 38 38 38 7 7 7 23 23 23 39 39 39 8 8 8 24 24 24 40 40 40 4 4 4 29 29 29 42 42 42 4 4 4 28 28 28 42 42 42 9 9 9 27 27 27 43 43 43 10 10 10 27 27 27 44 44 44 5 5 28 28 47 47 21 21 51 51 34 34 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="161">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 34 34 34 34 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="161">4 4 4 6 6 6 12 12 12 12 12 12 18 18 18 19 19 19 23 23 23 26 26 26 27 27 27 31 31 31 32 32 32 30 30 30 24 24 24 25 25 25 28 28 28 29 29 29 32 32 32 35 35 26 26 26 26 26 26 33 33 33 33 34 34 34 34 33 33 33 33 37 37 37 37 24 24 24 24 24 24 24 24 24 30 30 30 30 30 30 30 30 30 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 36 36 36 36 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="161">27 27 27 30 30 30 2 2 2 1 1 1 58 58 58 59 59 59 24 30 38 21 25 41 28 29 42 28 35 47 11 29 48 23 45 46 23 25 39 24 26 40 27 31 43 27 32 44 5 29 48 16 31 3 25 41 3 25 41 15 22 15 22 36 51 36 51 15 21 15 21 17 36 17 36 7 25 39 7 25 39 7 25 39 6 45 46 6 45 46 6 45 46 8 26 40 8 26 40 8 26 40 3 21 41 3 21 41 3 21 41 9 31 43 9 31 43 9 31 43 10 32 44 10 32 44 10 32 44 5 35 47 5 35 47 5 35 47 5 11 48 5 11 48 5 11 48 14 16 14 16 14 16 37 56 37 56 17 22 17 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="161">3.7612 -103.6122 135.9062 -168.2735 -64.2556 62.9612 95.8399 -7.1482 -140.2932 -179.2189 -73.9871 52.038 -90.0082 165.8341 31.0485 -51.1765 51.8074 -171.6915 -25.3534 95.9649 -144.226 -99.3069 24.7168 145.173 104.388 -133.389 -16.3028 61.578 -177.4649 -60.4225 59.3168 -56.7791 178.393 -94.1741 32.9852 147.8025 75.479 -40.7896 -162.2386 -93.0917 155.4698 31.1983 31.1814 -94.3583 149.9942 77.6274 -48.3829 -166.2665 66.2024 -171.8357 -46.8347 -3.7772 177.8206 136.6551 19.2818 -110.7252 -37.8478 -155.2212 74.7718 10.5628 -170.0361 -175.1968 4.2042 169.5739 -8.5081 -5.1039 176.8141 -177.3902 3.202 -4.8136 175.7786 169.4545 -9.1366 -2.9958 178.4131 -104.5217 15.1296 139.2633 134.9483 -105.4004 18.7333 7.4058 127.057 -108.8093 83.1324 -43.9076 -165.2296 -159.3397 73.6203 -47.7017 -31.17 -158.21 80.4681 8.3718 118.616 -114.0459 -111.3793 -1.1351 126.203 124.0858 -125.67 1.6681 99.5172 -143.9235 -15.7179 -13.5469 103.0124 -128.7821 -139.6182 -23.0588 105.1467 18.7384 142.9185 -94.7401 -92.88 31.3001 153.6415 141.0689 -94.751 27.5904 96.4176 -140.8999 -15.9315 -149.9728 -27.2903 97.6781 -23.3303 99.3522 -135.6794 78.2902 -37.8061 -160.8669 -46.8739 -162.9702 73.969 -170.3698 73.5339 -49.5269 161.64 43.2826 -80.115 38.5813 -79.7761 156.8263 -85.4248 156.2177 32.8201 159.7599 -18.3983 -78.7089 103.133 44.2649 -133.8932 -1.5063 179.9378 176.4574 -2.0984 -170.2071 8.2132 8.4053 -173.1743</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="161">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">338</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 37675 NPrTT= 192112 LenC2= 29013 LenP2D= 84072.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 430 RedAO= T EigKep= 1.40D-03 NBF= 430</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 44 out of a maximum of 338</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="171">0.00089 0.00180 0.00228 0.00320 0.00444 0.00545 0.00568 0.00758 0.00931 0.01122 0.01157 0.01276 0.01330 0.01371 0.01410 0.01421 0.01539 0.01773 0.01908 0.01957 0.01990 0.02025 0.02226 0.02411 0.02608 0.02908 0.03082 0.03116 0.03353 0.03391 0.03650 0.03750 0.03978 0.04321 0.04479 0.04500 0.04604 0.04629 0.04787 0.05087 0.05219 0.05363 0.05414 0.05752 0.05864 0.05914 0.06049 0.06516 0.06601 0.06817 0.06947 0.07148 0.07256 0.07547 0.08135 0.08261 0.08333 0.08853 0.09113 0.10065 0.10627 0.11202 0.11762 0.11812 0.11925 0.12382 0.13864 0.13927 0.14426 0.14770 0.15028 0.15281 0.15483 0.15652 0.15929 0.15954 0.15973 0.15997 0.16051 0.16190 0.16277 0.16688 0.17563 0.17763 0.18031 0.18578 0.18698 0.19379 0.19565 0.19738 0.20138 0.20683 0.21489 0.22338 0.22985 0.23698 0.24194 0.24541 0.24994 0.25064 0.25143 0.25717 0.26065 0.27041 0.27085 0.27259 0.27857 0.28200 0.28940 0.29153 0.29900 0.30630 0.30952 0.31219 0.31472 0.31613 0.31841 0.31884 0.32162 0.32184 0.32361 0.32426 0.32494 0.32614 0.32644 0.33606 0.34170 0.34403 0.36086 0.36671 0.36723 0.37480 0.37932 0.38419 0.38893 0.39383 0.40397 0.40677 0.41085 0.41573 0.41645 0.41788 0.42326 0.42485 0.43026 0.43383 0.43785 0.44023 0.44967 0.45971 0.47569 0.48431 0.48770 0.48895 0.49632 0.50069 0.50966 0.51062 0.52607 0.54656 0.58458 0.74529 0.87674 0.90560 0.92582 0.96044 1.04354 1.19498 2.08829 2.46755 10.70729</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.42063270D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00194710 0.00000898 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000208 0.00000029 0.00000029</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="328">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="328">3.27877 3.27118 3.22791 2.97900 3.36269 3.15578 3.15300 3.01125 2.82607 2.75151 2.80875 2.76913 2.74331 2.82529 2.73357 1.88708 2.78191 1.86571 2.79731 1.88401 2.74546 1.87980 2.77360 1.86954 2.64739 1.87874 2.38378 2.34089 2.42734 1.98323 1.97517 2.88042 2.68248 2.64034 2.66260 2.65572 1.93893 2.96215 2.88987 2.08307 2.95066 2.08651 2.92404 2.07652 2.08307 2.93527 2.92024 2.08617 2.91629 2.08953 2.92550 2.08167 2.09206 2.08842 2.89425 2.09898 2.08451 2.59403 2.06560 2.73591 2.05932 1.73186 1.71061 1.98349 1.88993 2.09076 2.00249 1.82713 1.70189 1.92755 1.83493 2.04120 2.08616 1.91030 2.14926 1.95962 2.16254 1.84920 1.92382 1.88775 1.87020 1.92384 2.55228 1.93417 2.03236 2.03693 2.16944 2.00154 2.11220 2.21964 2.00796 2.04636 1.85770 1.97374 1.84688 1.91530 1.93188 1.93614 1.98040 1.96060 1.85052 1.82063 1.93798 1.91509 1.84111 1.88358 1.95716 1.81250 1.97391 1.98399 1.87250 1.83814 1.86787 2.02741 1.89112 1.95794 1.91161 1.82290 1.92118 1.97892 1.89800 1.93011 1.93190 1.90379 1.88462 1.94339 1.91046 1.88823 1.96582 1.91711 1.84543 1.92214 1.91057 1.90043 1.98414 1.92145 1.80287 1.97908 1.88111 1.88352 1.97100 1.86986 1.91340 1.95086 1.86978 1.88753 1.95582 1.97679 1.82313 1.82779 1.94978 1.93398 2.17974 2.11805 1.98524 2.13936 2.02727 2.11318 2.16810 1.88552 2.22933 2.08243 2.10479 2.09324 2.09185 2.19157 1.99930 0.37636 -1.54546 2.61671 -2.86615 -1.09157 1.25036 2.35542 0.56581 -1.82090 2.29453 -2.10604 0.08307 -1.88213 2.61779 0.25708 0.09505 1.97114 -1.97587 -0.21640 1.88790 -2.27244 -1.66983 0.50021 2.58681 1.16795 -2.99031 -0.91802 0.99701 -3.13068 -1.08638 1.03631 -1.02686 -3.13303 -1.70105 0.54114 2.54874 1.47337 -0.58646 -2.67817 -2.54252 1.81159 -0.38675 -0.30456 -2.44861 1.78636 1.30962 -0.83979 -2.88767 1.26524 -2.86826 -0.77384 -0.07368 3.08963 2.46546 0.41542 -1.80659 -0.67761 -2.72765 1.33353 0.14243 -2.97998 -2.99759 0.16317 2.98900 -0.06514 -0.15401 3.07503 -3.10985 0.01332 -0.11894 3.00423 2.91966 -0.19081 -0.06836 3.10436 -2.29046 -0.15120 1.91044 1.85122 -2.29271 -0.23107 -0.29149 1.84777 -2.37377 1.16730 -1.04504 -3.12877 -3.04469 1.02615 -1.05758 -0.90450 -3.11685 1.08261 0.60909 2.58832 -1.53603 -1.54308 0.43615 2.59499 2.66284 -1.64111 0.51773 1.37057 -2.84366 -0.65520 -0.57792 1.49103 -2.60369 -2.73016 -0.66122 1.52725 0.72148 2.84236 -1.35387 -1.30680 0.81408 2.90103 2.82164 -1.34066 0.74629 1.22955 -2.90703 -0.81814 -2.97370 -0.82710 1.26180 -0.83666 1.30994 -2.88435 1.25470 -0.85534 -2.92008 -0.88246 -2.99250 1.22595 -2.98256 1.19059 -0.87416 3.10612 0.97003 -1.13492 0.93124 -1.20485 2.97339 -1.16380 2.98330 0.87835 -3.03380 0.13049 -0.86597 2.29833 1.18816 -1.93072 -0.04049 -3.10282 3.00944 -0.05289 -2.91035 0.19805 0.15252 -3.02226</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="328">3.27816 3.27186 3.22781 2.97885 3.36267 3.15580 3.15322 3.01106 2.82599 2.75127 2.80835 2.76914 2.74342 2.82479 2.73325 1.88700 2.78185 1.86576 2.79677 1.88427 2.74541 1.87980 2.77339 1.86953 2.64738 1.87876 2.38358 2.34089 2.42727 1.98331 1.97471 2.88020 2.68277 2.64031 2.66244 2.65570 1.93897 2.96222 2.89019 2.08307 2.95094 2.08651 2.92388 2.07660 2.08315 2.93562 2.92026 2.08619 2.91636 2.08960 2.92521 2.08171 2.09204 2.08841 2.89414 2.09896 2.08454 2.59401 2.06561 2.73584 2.05928 1.73183 1.71058 1.98345 1.88938 2.09107 2.00273 1.82781 1.70134 1.92722 1.83460 2.04139 2.08646 1.91013 2.14985 1.95961 2.16184 1.84943 1.92397 1.88782 1.87018 1.92377 2.55515 1.93403 2.03227 2.03654 2.16952 2.00146 2.11221 2.21966 2.00817 2.04612 1.85793 1.97341 1.84687 1.91605 1.93174 1.93562 1.98044 1.96070 1.85051 1.82030 1.93809 1.91521 1.84127 1.88353 1.95698 1.81249 1.97415 1.98384 1.87256 1.83824 1.86805 2.02707 1.89118 1.95792 1.91176 1.82272 1.92125 1.97879 1.89790 1.93030 1.93211 1.90416 1.88484 1.94295 1.91016 1.88818 1.96562 1.91718 1.84565 1.92235 1.91030 1.90041 1.98361 1.92201 1.80336 1.97885 1.88110 1.88329 1.97079 1.86986 1.91348 1.95083 1.86990 1.88760 1.95587 1.97663 1.82312 1.82788 1.94977 1.93401 2.17964 2.11829 1.98511 2.13940 2.02733 2.11304 2.16799 1.88557 2.22940 2.08231 2.10487 2.09328 2.09173 2.19155 1.99943 0.37846 -1.54277 2.61915 -2.86249 -1.08808 1.25391 2.35678 0.56734 -1.81948 2.29106 -2.10988 0.07913 -1.88141 2.61899 0.25801 0.09304 1.96960 -1.97721 -0.21642 1.88876 -2.27242 -1.66931 0.50041 2.58713 1.16959 -2.98884 -0.91638 0.99780 -3.13007 -1.08565 1.03633 -1.02689 -3.13301 -1.70508 0.53683 2.54467 1.47382 -0.58566 -2.67756 -2.54298 1.81109 -0.38691 -0.30227 -2.44616 1.78855 1.31084 -0.83875 -2.88676 1.26530 -2.86830 -0.77378 -0.07377 3.08928 2.46632 0.41631 -1.80546 -0.67708 -2.72709 1.33433 0.14323 -2.98024 -2.99644 0.16327 2.98883 -0.06486 -0.15451 3.07499 -3.11055 0.01364 -0.11976 3.00442 2.91943 -0.19115 -0.06849 3.10410 -2.29046 -0.15129 1.91035 1.85104 -2.29298 -0.23134 -0.29143 1.84773 -2.37381 1.16679 -1.04568 -3.12898 -3.04461 1.02611 -1.05719 -0.90443 -3.11690 1.08299 0.60913 2.58837 -1.53603 -1.54291 0.43633 2.59512 2.66301 -1.64093 0.51785 1.37041 -2.84387 -0.65563 -0.57824 1.49066 -2.60428 -2.73069 -0.66179 1.52645 0.72157 2.84277 -1.35400 -1.30652 0.81468 2.90109 2.82184 -1.34015 0.74627 1.22925 -2.90724 -0.81841 -2.97400 -0.82729 1.26153 -0.83704 1.30966 -2.88470 1.25400 -0.85586 -2.92073 -0.88339 -2.99325 1.22506 -2.98283 1.19050 -0.87438 3.10582 0.96970 -1.13531 0.93101 -1.20512 2.97306 -1.16381 2.98325 0.87824 -3.03531 0.12871 -0.86776 2.29626 1.18653 -1.93264 -0.04001 -3.10222 3.00946 -0.05275 -2.91054 0.19799 0.15220 -3.02245</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">0.001555 0.000173 0.008446 0.001946</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</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">-2.534290e-06</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="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 1 1 2 2 2 2 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 11 14 14 15 16 17 18 19 21 21 21 22 22 22 23 23 23 24 24 25 25 26 27 27 27 28 28 29 29 30 30 31 31 32 34 34 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">4 6 12 13 12 18 19 20 23 26 27 31 32 30 24 49 25 50 28 52 29 53 32 54 35 57 33 35 37 58 59 26 33 34 33 37 55 24 30 38 25 39 26 40 41 28 29 42 31 43 32 44 45 46 35 47 48 36 51 37 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.7351 1.731 1.7081 1.5764 1.7795 1.67 1.6685 1.5935 1.4955 1.456 1.4863 1.4654 1.4517 1.4951 1.4465 0.9986 1.4721 0.9873 1.4803 0.997 1.4528 0.9947 1.4677 0.9893 1.4009 0.9942 1.2614 1.2387 1.2845 1.0495 1.0452 1.5243 1.4195 1.3972 1.409 1.4053 1.026 1.5675 1.5293 1.1023 1.5614 1.1041 1.5473 1.0988 1.1023 1.5533 1.5453 1.104 1.5432 1.1057 1.5481 1.1016 1.1071 1.1051 1.5316 1.1107 1.1031 1.3727 1.0931 1.4478 1.0897</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-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 =   -0.0004|-DE/DX =    0.0002|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">4 4 4 6 6 12 12 12 12 18 18 19 23 1 31 1 24 25 28 29 32 1 35 2 2 26 26 33 33 33 37 3 3 3 24 24 30 7 7 7 23 23 25 8 8 8 24 24 26 3 3 3 21 21 25 4 4 4 28 28 29 9 9 9 27 27 31 10 10 10 27 27 32 6 6 6 23 23 45 5 5 5 28 28 35 5 5 5 11 11 29 15 15 21 21 21 36 14 14 16 34 34 37 17 17 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 8 9 10 11 12 14 18 19 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">6 12 13 12 13 13 18 19 20 19 20 20 26 27 32 30 49 50 52 53 54 2 57 58 59 33 34 34 37 55 55 24 30 38 30 38 38 23 25 39 25 39 39 24 26 40 26 40 40 21 25 41 25 41 41 28 29 42 29 42 42 27 31 43 31 43 43 27 32 44 32 44 44 23 45 46 45 46 46 28 35 47 35 47 47 11 29 48 29 48 48 21 22 22 36 51 51 16 31 31 37 56 56 22 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">99.2285 98.0106 113.6454 108.2852 119.7919 114.7342 104.6869 97.511 110.4407 105.1337 116.9523 119.5282 109.4524 123.1438 112.2781 123.9047 105.9514 110.227 108.1603 107.1548 110.2278 146.2348 110.8197 116.4457 116.7074 124.2998 114.6798 121.0204 127.1762 115.0474 117.248 106.4381 113.0871 105.8182 109.7388 110.6887 110.9325 113.4687 112.3344 106.027 104.3144 111.0382 109.7266 105.4878 107.9212 112.1369 103.8487 113.0965 113.6744 107.2861 105.3174 107.0213 116.1621 108.353 112.1817 109.5271 104.4444 110.0756 113.3836 108.7476 110.587 110.6896 109.0793 107.9806 111.3478 109.4612 108.1878 112.6331 109.8421 105.7355 110.1306 109.4677 108.8864 113.6828 110.0909 103.2969 113.3931 107.7795 107.9176 112.93 107.1351 109.6295 111.7761 107.1307 108.1476 112.0603 113.2615 104.4579 104.7244 111.7144 110.8086 124.89 121.3551 113.7457 122.5766 116.1538 121.076 124.2229 108.0324 127.7312 119.3144 120.5957 119.934 119.8539 125.5677 114.5515</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0002|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0003|-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 =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0016|-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 =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0005|-DE/DX =    0.0002|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0005|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0005|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="160">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="160">6 12 13 4 12 13 4 6 13 18 19 20 12 19 20 12 18 20 26 26 26 23 23 23 1 1 1 32 32 32 31 31 31 1 1 1 49 49 49 50 50 50 52 52 52 53 53 53 54 54 54 57 57 33 33 33 34 34 34 26 26 34 34 26 26 33 33 37 37 55 55 33 33 55 55 3 3 3 30 30 30 38 38 38 3 3 3 24 24 24 38 38 38 7 7 7 23 23 23 39 39 39 8 8 8 24 24 24 40 40 40 4 4 4 29 29 29 42 42 42 4 4 4 28 28 28 42 42 42 9 9 9 27 27 27 43 43 43 10 10 10 27 27 27 44 44 44 5 5 28 28 47 47 21 21 51 51 34 34 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="160">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 34 34 34 34 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="160">4 4 4 6 6 6 12 12 12 12 12 12 18 18 18 19 19 19 23 23 23 26 26 26 27 27 27 31 31 31 32 32 32 30 30 30 24 24 24 25 25 25 28 28 28 29 29 29 32 32 32 35 35 26 26 26 26 26 26 33 33 33 33 34 34 34 34 33 33 33 33 37 37 37 37 24 24 24 24 24 24 24 24 24 30 30 30 30 30 30 30 30 30 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 36 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="160">27 27 27 30 30 30 2 2 2 1 1 1 58 58 58 59 59 59 24 30 38 21 25 41 28 29 42 28 35 47 11 29 48 23 45 46 23 25 39 24 26 40 27 31 43 27 32 44 5 29 48 16 31 3 25 41 3 25 41 15 22 15 22 36 51 36 51 15 21 15 21 17 36 17 36 7 25 39 7 25 39 7 25 39 6 45 46 6 45 46 6 45 46 8 26 40 8 26 40 8 26 40 3 21 41 3 21 41 3 21 41 9 31 43 9 31 43 9 31 43 10 32 44 10 32 44 10 32 44 5 35 47 5 35 47 5 35 47 5 11 48 5 11 48 5 11 48 14 16 14 16 14 16 37 56 37 56 17 22 17</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="160">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0009|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-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 =   -0.0004|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0007|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0005|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0002|-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 =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0005|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="0.469011"
                                 y3="-0.633124"
                                 z3="1.006977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="1.010731"
                                 y3="2.444113"
                                 z3="0.871597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.010622"
                                 y3="-0.92368"
                                 z3="0.720759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.938954"
                                 y3="-1.25945"
                                 z3="0.624216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.057355"
                                 y3="-1.994446"
                                 z3="-1.586936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.169957"
                                 y3="-0.499664"
                                 z3="-0.502947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.48087"
                                 y3="-0.984839"
                                 z3="-2.187234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.942385"
                                 y3="-0.459241"
                                 z3="-0.223454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.858335"
                                 y3="0.261339"
                                 z3="0.148022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.897015"
                                 y3="-3.798439"
                                 z3="-1.144524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.651373"
                                 y3="-3.234021"
                                 z3="-2.932669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="0.881905"
                                 y3="0.884785"
                                 z3="1.424325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.253515"
                                 y3="-1.299963"
                                 z3="2.080649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="5.302909"
                                 y3="1.31354"
                                 z3="-2.722483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-4.653628"
                                 y3="2.835956"
                                 z3="1.111861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.717448"
                                 y3="0.175222"
                                 z3="-1.397441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-0.862373"
                                 y3="3.854512"
                                 z3="3.437809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.569958"
                                 y3="3.163351"
                                 z3="2.201272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.327277"
                                 y3="2.344757"
                                 z3="-0.058942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-0.249145"
                                 y3="2.866589"
                                 z3="0.248857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="-3.381264"
                                 y3="1.053124"
                                 z3="1.89703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a22"
                                 x3="-2.814806"
                                 y3="3.352431"
                                 z3="2.385507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.604182"
                                 y3="-0.676196"
                                 z3="-0.65344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.842347"
                                 y3="-0.045184"
                                 z3="-1.348784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.788274"
                                 y3="0.387258"
                                 z3="-0.183687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.063723"
                                 y3="-0.041131"
                                 z3="1.116682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.324829"
                                 y3="-1.441654"
                                 z3="-0.759082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.324265"
                                 y3="-0.293756"
                                 z3="-1.052342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.897861"
                                 y3="-2.881679"
                                 z3="-0.733642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.387889"
                                 y3="0.253024"
                                 z3="-0.699101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.472995"
                                 y3="-0.737348"
                                 z3="-1.984635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.154939"
                                 y3="-3.088758"
                                 z3="-1.608522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.689597"
                                 y3="2.446218"
                                 z3="1.744958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-2.311736"
                                 y3="0.638883"
                                 z3="2.722968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="5.648866"
                                 y3="0.233589"
                                 z3="-1.936697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-1.489876"
                                 y3="1.541882"
                                 z3="3.307972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-1.63403"
                                 y3="2.967194"
                                 z3="3.1006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.362931"
                                 y3="-1.696713"
                                 z3="-1.031413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.590034"
                                 y3="0.790257"
                                 z3="-2.036864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.091066"
                                 y3="1.457671"
                                 z3="-0.233409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.710663"
                                 y3="-0.642199"
                                 z3="1.804738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.457969"
                                 y3="-1.399032"
                                 z3="-1.466027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.799759"
                                 y3="0.591134"
                                 z3="-1.512835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.097632"
                                 y3="-3.17892"
                                 z3="0.332128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.475856"
                                 y3="1.113086"
                                 z3="-0.00115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.228053"
                                 y3="0.661387"
                                 z3="-1.723331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.098395"
                                 y3="-0.84374"
                                 z3="-3.036123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.795856"
                                 y3="-3.944968"
                                 z3="-1.30629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.001375"
                                 y3="-1.640582"
                                 z3="-1.639692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.651847"
                                 y3="-0.030048"
                                 z3="-0.759146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.168678"
                                 y3="-0.459022"
                                 z3="2.833997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.923971"
                                 y3="-0.41838"
                                 z3="0.868828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.78666"
                                 y3="-3.786655"
                                 z3="-2.132442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.356369"
                                 y3="-3.500154"
                                 z3="-3.562247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.989449"
                                 y3="4.357489"
                                 z3="2.226228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-0.662592"
                                 y3="1.217875"
                                 z3="3.948263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.997784"
                                 y3="2.026819"
                                 z3="-2.729191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="0.886699"
                                 y3="3.547944"
                                 z3="2.874451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="3.165442"
                                 y3="1.919455"
                                 z3="0.373326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a50" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a52" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a53" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a54" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a57" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a58" order="S"/>
                           <bond atomRefs2="a19 a59" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a22 a55" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a51" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 22 N 2 O 18 P 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">558.1106219999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-7(20)6(19)4(32-12)3-31-37(30,35-36(27,28)29)34-10-8(21)11(13(23)24)33-14(25)9(10)22/h1-2,4,6-12,14,16,19-23,25,27-28H,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,34,30,23,37,24,25,28,29,27,31,26,35,32,33,22,21,17,7,8,9,10,14,16,11,15,18,19,20,13,6,3,5,4,12,2,1/E:(27,28)/CRV:1.3,2.3,5.3,13.3,15.3,18.1,24.1,26.1,29.1,30.1,36.4,37.4/rA:59P4P4OOOOOOOOOOO1OO1O1O1OOO1NNCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s1;;;;;;s1s2;s1;;;;;s2;s2;s2;;;s3;s7s23;s8s24;s3s21s25;s4;s9s27;s10s27;s6s23;s5s28;s5s11s29;s15s21s22;s21;s14s16s31;s34;s17s22s36;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s7;s8;s34;s9;s10;s11;s22;s36;s14;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1609941 0.0640422 0.0525266</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="145">-18.80680 -18.80615 -18.80201 -18.79927 -18.79758 -18.79737 -18.79672 -18.79666 -18.77969 -18.77257 -18.77193 -18.77058 -18.76891 -18.76139 -18.76011 -14.08256 -14.06441 -10.06657 -10.04980 -10.03702 -10.02887 -10.02353 -9.99513 -9.98965 -9.98949 -9.98116 -9.98045 -9.97912 -9.97888 -9.97727 -9.97551 -9.92729 -6.52800 -6.52363 -4.74406 -4.74353 -4.74318 -4.73980 -4.73931 -4.73873 -1.06606 -1.04928 -1.03473 -1.02974 -1.02763 -1.01201 -1.00475 -0.99994 -0.98332 -0.97950 -0.97084 -0.96280 -0.95927 -0.95312 -0.95139 -0.95041 -0.94878 -0.94273 -0.90971 -0.86352 -0.75226 -0.74840 -0.73888 -0.73310 -0.71434 -0.67561 -0.65610 -0.64550 -0.63813 -0.62739 -0.61206 -0.59213 -0.58310 -0.57457 -0.56658 -0.56412 -0.54067 -0.53806 -0.52911 -0.52574 -0.52020 -0.51552 -0.50646 -0.50489 -0.49759 -0.49246 -0.48400 -0.46817 -0.46042 -0.45749 -0.45571 -0.44807 -0.43479 -0.43149 -0.42963 -0.42595 -0.42215 -0.41952 -0.41868 -0.41134 -0.40987 -0.40411 -0.39774 -0.39624 -0.39145 -0.38838 -0.38365 -0.37973 -0.37910 -0.37226 -0.36470 -0.35926 -0.35293 -0.34919 -0.34349 -0.33569 -0.33412 -0.33271 -0.32866 -0.32541 -0.32326 -0.31534 -0.31216 -0.30253 -0.30172 -0.29202 -0.29133 -0.29034 -0.28943 -0.28835 -0.28578 -0.28213 -0.27518 -0.27130 -0.26917 -0.26535 -0.26508 -0.25861 -0.25469 -0.25202 -0.24640 -0.24197 -0.23188 -0.22872 -0.22835</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="280">-0.09350 -0.05574 -0.05116 -0.04776 -0.01597 -0.00851 -0.00257 0.00689 0.01173 0.02587 0.02650 0.03648 0.04079 0.04678 0.04874 0.05009 0.05835 0.06324 0.06960 0.07179 0.07566 0.08110 0.08414 0.08997 0.09848 0.10024 0.10244 0.10401 0.10664 0.10837 0.11690 0.11799 0.12102 0.12563 0.12744 0.13105 0.13845 0.13937 0.14217 0.14506 0.15657 0.15969 0.16156 0.16401 0.16529 0.16797 0.17772 0.18530 0.19481 0.20075 0.20300 0.20724 0.21537 0.21912 0.22608 0.22914 0.23097 0.23691 0.24193 0.25351 0.26065 0.26301 0.27059 0.27333 0.27678 0.28255 0.29636 0.29975 0.30384 0.30684 0.31288 0.31877 0.32394 0.32632 0.33180 0.33232 0.33722 0.33919 0.34442 0.34526 0.35217 0.36131 0.36474 0.36662 0.36908 0.37385 0.37478 0.38584 0.39223 0.39633 0.40404 0.40945 0.41575 0.41755 0.42466 0.43181 0.43655 0.43708 0.44807 0.45233 0.45963 0.46662 0.47100 0.47462 0.48627 0.49241 0.49693 0.50079 0.52267 0.52359 0.53000 0.53658 0.54457 0.54623 0.55309 0.56717 0.57379 0.57838 0.59145 0.59687 0.60232 0.60738 0.61317 0.61763 0.62366 0.63276 0.64310 0.64712 0.65032 0.65659 0.65911 0.67003 0.67314 0.67588 0.68340 0.69774 0.70677 0.71964 0.72581 0.72787 0.73513 0.74569 0.74980 0.75698 0.76537 0.77517 0.77830 0.78505 0.79623 0.81292 0.81745 0.82157 0.82705 0.82963 0.83839 0.84148 0.84521 0.85437 0.86063 0.86208 0.86960 0.87687 0.87845 0.88087 0.89675 0.90179 0.90819 0.91522 0.91697 0.92489 0.94145 0.94742 0.95167 0.95611 0.95875 0.96282 0.97191 0.97723 0.98554 1.00067 1.00127 1.00355 1.01051 1.01886 1.02609 1.03195 1.04019 1.04687 1.05060 1.05215 1.06845 1.07166 1.08792 1.09654 1.10213 1.11623 1.12553 1.13737 1.14305 1.14843 1.16287 1.17756 1.18570 1.19384 1.20520 1.21668 1.24242 1.25232 1.29215 1.31939 1.34832 1.35492 1.40287 1.41928 1.43313 1.45241 1.47239 1.49874 1.53559 1.58030 1.58987 1.59669 1.60369 1.63379 1.64869 1.67004 1.69734 1.72328 1.74534 1.75601 1.80020 1.80991 1.83049 1.87228 1.89513 4.59749 4.65951 4.67487 4.70663 4.76704 4.84079 6.14222 6.31272 22.30632 22.34362 22.38417 22.40579 22.45409 22.49622 22.50402 22.51251 22.53301 22.56475 22.61072 22.62663 22.62964 22.64221 22.68551 31.44956 31.48981 41.42171 41.43519 41.43599 41.44704 41.44782 41.45439 41.48956 41.50443 41.51885 41.52319 41.52532 41.53520 41.54122 41.55371 41.55471 41.56678 41.57092 41.59216 166.48836 166.68464</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="430">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430</array>
                     <array dataType="xsd:string"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.637613"
                                 y3="-0.512731"
                                 z3="-0.798068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.670501"
                                 y3="0.518423"
                                 z3="-1.36984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.81481"
                                 y3="0.547886"
                                 z3="-0.307896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.117284"
                                 y3="0.105594"
                                 z3="1.00057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.537342"
                                 y3="-1.976254"
                                 z3="-0.564491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.095864"
                                 y3="-0.592951"
                                 z3="-0.997152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.627356"
                                 y3="-3.063625"
                                 z3="-0.432086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.231287"
                                 y3="0.08637"
                                 z3="-0.842189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.073341"
                                 y3="-0.727928"
                                 z3="-2.183696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.549317"
                                 y3="-3.048037"
                                 z3="-1.675622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.760502"
                                 y3="2.581773"
                                 z3="1.720414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-2.403065"
                                 y3="0.758962"
                                 z3="2.640267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="4.788884"
                                 y3="0.592625"
                                 z3="-2.483438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-1.558476"
                                 y3="1.619019"
                                 z3="3.296985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-1.688535"
                                 y3="3.044399"
                                 z3="3.079169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.680186"
                                 y3="-1.459512"
                                 z3="-1.360991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.219847"
                                 y3="1.522357"
                                 z3="-1.460053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.31014"
                                 y3="1.526045"
                                 z3="-0.234983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.802052"
                                 y3="-0.43349"
                                 z3="1.675537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.763514"
                                 y3="-2.288315"
                                 z3="-1.28735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.260398"
                                 y3="0.059938"
                                 z3="-1.310795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.235398"
                                 y3="-2.866604"
                                 z3="0.46509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.136326"
                                 y3="1.027772"
                                 z3="-0.267429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.99148"
                                 y3="0.307074"
                                 z3="-1.898181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.470328"
                                 y3="-1.004619"
                                 z3="-3.074504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.428234"
                                 y3="-3.696146"
                                 z3="-1.519956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.907305"
                                 y3="-0.462831"
                                 z3="-2.549294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.676494"
                                 y3="-0.255738"
                                 z3="-0.495572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.254013"
                                 y3="-0.322927"
                                 z3="2.6861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.507734"
                                 y3="-0.381109"
                                 z3="0.975306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.72116"
                                 y3="-4.690031"
                                 z3="-1.129516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.263515"
                                 y3="-3.795018"
                                 z3="-3.545755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.002358"
                                 y3="4.43002"
                                 z3="2.241284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-0.749672"
                                 y3="1.23546"
                                 z3="3.918484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="4.24604"
                                 y3="2.488804"
                                 z3="-2.709151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="0.60739"
                                 y3="3.439034"
                                 z3="3.119717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="3.293662"
                                 y3="1.536176"
                                 z3="0.29858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a50" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a52" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a53" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a54" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a57" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a58" order="S"/>
                           <bond atomRefs2="a19 a59" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a55" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a51" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 22 N 2 O 18 P 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">558.1106219999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-7(20)6(19)4(32-12)3-31-37(30,35-36(27,28)29)34-10-8(21)11(13(23)24)33-14(25)9(10)22/h1-2,4,6-12,14,16,19-23,25,27-28H,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,34,30,23,37,24,25,28,29,27,31,26,35,32,33,22,21,17,7,8,9,10,14,16,11,15,18,19,20,13,6,3,5,4,12,2,1/E:(27,28)/CRV:1.3,2.3,5.3,13.3,15.3,18.1,24.1,26.1,29.1,30.1,36.4,37.4/rA:59P4P4OOOOOOOOOOO1OO1O1O1OOO1NNCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s1;;;;;;s1s2;s1;;;;;s2;s2;s2;;;s3;s7s23;s8s24;s3s21s25;s4;s9s27;s10s27;s6s23;s5s28;s5s11s29;s15s21s22;s21;s14s16s31;s34;s17s22s36;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s7;s8;s34;s9;s10;s11;s22;s36;s14;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1486584 0.0622555 0.0537714</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= 399 399 399 400 400 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 37675 NPrTT= 192112 LenC2= 28884 LenP2D= 83249.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 430 RedAO= T EigKep= 1.48D-03 NBF= 430</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430</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= 397 397 397 397 397 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</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">0</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">-2727.03975887488</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2726.46869160218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.571067272705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2727.71672183508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.248030232908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2727.96577293083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.249051095745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.19545184941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.229678918583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.20612954777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010677698363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.20973315002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003603602247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.21040663525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000673485230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.21046289279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056257536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.21065816361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000195270821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.21066480118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006637573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.21066180005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003001129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.21067111976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009319703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.21067152624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000406486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.21067155018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.21067155211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.21067155238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.21067155242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-2728.21067155</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.720317447928e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.728931372982e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.410164304839e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      578528 IEndB=      578528 NGot=   939524096 MDV=   939147539</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939147539 LenY=   938962198</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.10206712e-01 -7.45478468e-01 -1.60579647e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048938076 0.036872044 -0.051187569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.072310534 -0.025161721 0.037356892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001801 -0.022638086 0.009009584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007276777 -0.015871357 0.002745381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021388017 0.001106193 0.018195710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002073084 -0.003125022 -0.019780216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013297436 -0.021829205 -0.022295318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026791625 -0.012160105 0.002842744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017221765 0.008308929 0.027225369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025420899 -0.021567259 -0.001843502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016500258 -0.007345467 -0.023184590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003129964 0.002649249 0.020552937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.066988559 -0.069222932 0.100328834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013845652 0.020052251 -0.016418053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050527999 0.027085710 -0.031764333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057419159 -0.015873412 0.037227568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.058023429 0.048568504 0.023857962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000707653 0.033623775 0.050037954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044734248 0.001872110 -0.016305411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.107590082 0.043899684 -0.058006563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011613533 0.012190441 0.009228600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003053417 -0.021161431 0.003310442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006445102 0.003938857 -0.008074659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015669592 0.006315291 -0.002861022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002301028 0.014512315 0.005487369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001502829 0.005861387 0.012520094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018046111 -0.009634457 -0.013578650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007343410 0.016856070 -0.027078473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012201542 -0.006075269 0.006769095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014822669 0.008432770 -0.024712042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000984273 -0.001958786 -0.010351810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006534879 -0.005981615 0.007949063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037510356 -0.016639604 0.030532227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021866375 -0.014852105 -0.006978729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047895665 0.012058874 -0.031784941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015903265 0.005546325 0.016609806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054315799 -0.030602867 -0.028554743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000368417 0.011315898 -0.006401480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001678788 -0.001724940 0.008019360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008162723 -0.009491513 0.002929586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000902607 0.010316280 -0.007795813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009654438 0.000100384 0.008682224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004823626 -0.014223259 0.000540134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003170481 0.008782229 -0.013176598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000717671 -0.003570478 -0.004223307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007608603 0.000041890 0.005477853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001602746 0.006513406 0.007974418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007837420 0.000528839 0.002726319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001870246 0.006989465 -0.000442189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001071119 -0.002008644 -0.000032593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000758139 0.014593005 -0.002698974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000451059 0.004345707 -0.001740895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005504072 0.001136672 0.001545646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003526434 -0.002162496 -0.002929726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001698207 -0.006876736 0.000128797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002324523 -0.000946147 -0.003127694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000037342 -0.003609406 0.002661188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007752181 -0.006318017 -0.010255290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013987105 -0.001782218 -0.014887974</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.107590082</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.023675478</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</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">-2728.32161764303</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.32167090959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053266555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.32165967352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011236063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.32167290285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013229323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.32167309497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000192121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.32167319860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.32167321107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.32167321166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.32167321197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.32167321187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000096</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">-2728.32167321</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.717434314774e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.708051483127e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.307148976068e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      578528 IEndB=      578528 NGot=   939524096 MDV=   939147539</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939147539 LenY=   938962198</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="430">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430</array>
                     <array dataType="xsd:string" dictRef="x:label" size="430">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="430">-76.556267 -76.545348 -18.830014 -18.828847 -18.828649 -18.820839 -18.816312 -18.815246 -18.814312 -18.811018 -18.809344 -18.791409 -18.789257 -18.788849 -18.783697 -18.783324 -18.780329 -18.779750 -18.778563 -18.765045 -14.103375 -14.085683 -10.083519 -10.061546 -10.051970 -10.037178 -10.037165 -10.005805 -10.005718 -10.005386 -9.997098 -9.992315 -9.988930 -9.988744 -9.983911 -9.983751 -9.943241 -6.522785 -6.512043 -4.739520 -4.739127 -4.738672 -4.729202 -4.728050 -4.727839 -1.039507 -1.023956 -1.020430 -1.014137 -1.004182 -0.993143 -0.988896 -0.984758 -0.978148 -0.965885 -0.961499 -0.955546 -0.949674 -0.947893 -0.937797 -0.929987 -0.925250 -0.910654 -0.893703 -0.882624 -0.763895 -0.760534 -0.745855 -0.740622 -0.728782 -0.676507 -0.660756 -0.654280 -0.640806 -0.627036 -0.620796 -0.591207 -0.589132 -0.576738 -0.568306 -0.558924 -0.549190 -0.530212 -0.525549 -0.522947 -0.518429 -0.515409 -0.505123 -0.499853 -0.493347 -0.491541 -0.487672 -0.484290 -0.463262 -0.458516 -0.452264 -0.446050 -0.443039 -0.440822 -0.437053 -0.434398 -0.428588 -0.426981 -0.421576 -0.419238 -0.409166 -0.406004 -0.400148 -0.395821 -0.395192 -0.392627 -0.387970 -0.386376 -0.375851 -0.374890 -0.369751 -0.357160 -0.352688 -0.348920 -0.344571 -0.339171 -0.336676 -0.335786 -0.326702 -0.323431 -0.316904 -0.314076 -0.306711 -0.302835 -0.301150 -0.299374 -0.297885 -0.293872 -0.291966 -0.289106 -0.281898 -0.277958 -0.277461 -0.275610 -0.270059 -0.268779 -0.266999 -0.262622 -0.259370 -0.255077 -0.253024 -0.250895 -0.244535 -0.238615 -0.237765 -0.112702 -0.106904 -0.073301 -0.072027 -0.056619 -0.035022 -0.021708 -0.017926 -0.001682 0.006806 0.011344 0.015351 0.019703 0.024496 0.037143 0.039108 0.043635 0.047347 0.054198 0.057036 0.060710 0.071340 0.075713 0.076703 0.079631 0.080749 0.084454 0.086836 0.092106 0.096638 0.100023 0.102525 0.107713 0.111590 0.117544 0.117907 0.123374 0.125324 0.128824 0.140212 0.142517 0.145698 0.146967 0.148655 0.153452 0.158369 0.165306 0.170857 0.179239 0.182048 0.186895 0.194611 0.199454 0.206906 0.211500 0.215536 0.220519 0.224881 0.231299 0.237278 0.247370 0.252187 0.254917 0.257435 0.266611 0.271783 0.280110 0.288893 0.289741 0.291219 0.302702 0.305040 0.311239 0.311999 0.319408 0.320804 0.324790 0.325265 0.332194 0.339374 0.344683 0.348689 0.350732 0.358307 0.361422 0.363793 0.368477 0.371689 0.379381 0.384549 0.390264 0.392837 0.397441 0.405764 0.407748 0.410624 0.412084 0.419002 0.430336 0.431662 0.442803 0.447859 0.453587 0.461073 0.464130 0.475478 0.480166 0.483571 0.489927 0.497113 0.500406 0.507414 0.524966 0.532222 0.541281 0.554959 0.563950 0.568954 0.571902 0.580454 0.584058 0.592012 0.596920 0.603301 0.607304 0.615821 0.619967 0.630635 0.640705 0.642800 0.652451 0.659942 0.661096 0.666618 0.684959 0.692820 0.703813 0.712212 0.716293 0.729524 0.730654 0.733779 0.744885 0.749348 0.762043 0.770218 0.774278 0.788308 0.794665 0.800758 0.803738 0.805348 0.808329 0.812582 0.816019 0.822956 0.829730 0.839818 0.840711 0.846968 0.861052 0.864737 0.873329 0.877754 0.880380 0.894455 0.895877 0.903258 0.912257 0.916854 0.921825 0.925733 0.942244 0.951034 0.952754 0.957838 0.962633 0.964409 0.975168 0.978047 0.987343 0.991922 1.003996 1.008501 1.011789 1.017735 1.022481 1.029366 1.039291 1.056431 1.062564 1.070396 1.082199 1.086293 1.096751 1.099081 1.114706 1.122138 1.129448 1.144503 1.148853 1.169786 1.180784 1.195434 1.210016 1.228812 1.244319 1.259193 1.277308 1.281229 1.317581 1.337865 1.359276 1.389108 1.417443 1.437793 1.455000 1.485865 1.544876 1.562973 1.580200 1.600579 1.609679 1.629014 1.645918 1.673906 1.678041 1.696961 1.727301 1.749417 1.761265 1.780381 1.800094 1.803403 1.828027 4.560821 4.635020 4.646359 4.688243 4.699888 4.764926 6.094838 6.228644 22.280047 22.339701 22.365267 22.405259 22.445923 22.473499 22.486084 22.498186 22.530053 22.551732 22.594680 22.603114 22.620266 22.635903 22.660059 31.422959 31.466279 41.394694 41.426726 41.433457 41.438686 41.446225 41.457560 41.463356 41.474887 41.498295 41.500910 41.502161 41.515980 41.520979 41.530536 41.536566 41.544073 41.546691 41.561566 166.421718 166.572744</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-22T03:38:17.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">P P O O O O O O O O O O O O O O O O O O N N C C C C C C 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 H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
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                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="430">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="430">1   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|37  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="430">0.74227 1.22728 0.95459 1.02660 1.04958 0.19864 1.82884 1.82774 1.82995 0.16542 0.16633 0.16501 0.54693 0.52500 0.56178 0.25557 0.25395 0.18535 0.74224 1.22736 0.95335 1.02885 1.04666 0.18653 1.83146 1.82616 1.83012 0.16458 0.16705 0.16541 0.58136 0.50136 0.55965 0.18596 0.28770 0.25489 1.13244 0.85927 0.95098 0.91492 1.15308 1.18607 1.06194 0.34076 0.36368 0.28221 1.13245 0.85931 0.93813 0.96833 1.09124 1.23759 1.06719 0.40377 0.48406 0.34749 1.13243 0.85924 0.95193 0.91041 1.11875 0.96391 1.32535 0.32872 0.15880 0.45765 1.13241 0.85939 0.93562 0.95059 1.15152 1.19575 1.05359 0.40356 0.45496 0.38779 1.13234 0.85944 0.94631 0.91533 1.16449 1.22603 1.05117 0.37944 0.40660 0.35475 1.13231 0.85951 0.93866 0.92798 0.99313 1.15763 1.29509 0.22676 0.41429 0.53030 1.13226 0.85956 0.93067 0.94369 1.27307 1.18908 0.99806 0.49122 0.45610 0.25233 1.13236 0.85941 0.94903 0.91844 1.26694 1.03455 1.13463 0.45739 0.31541 0.34190 1.13232 0.85953 0.94011 0.91229 1.14555 1.28348 1.01830 0.41801 0.49932 0.26352 1.13236 0.85956 0.91437 0.97972 1.20082 0.96906 1.25670 0.55576 0.42401 0.55882 1.13273 0.85901 0.97047 1.00844 1.11356 1.15641 1.04158 0.43274 0.46242 0.38775 1.13235 0.85940 0.95173 0.89043 1.18157 1.00530 1.26369 0.41209 0.21838 0.51194 1.13251 0.85919 0.97139 0.86279 1.05061 1.25918 1.07609 0.28738 0.40991 0.35691 1.13257 0.85910 0.98420 0.84708 1.06335 1.29220 1.01108 0.20670 0.42166 0.35530 1.13244 0.85928 0.95847 0.88951 1.09672 1.18342 1.11858 0.32211 0.36338 0.41573 1.13236 0.85945 0.93932 0.95450 1.19019 1.20547 1.04325 0.47456 0.48348 0.37602 1.13232 0.85948 0.93560 0.95476 1.03526 1.17336 1.24011 0.35385 0.48959 0.51827 1.13269 0.85910 0.96014 1.01204 1.01715 1.16827 1.13700 0.39239 0.49927 0.46155 1.15923 0.83097 0.82686 0.72353 1.05227 0.96187 1.06156 0.23680 0.07332 0.29908 1.15919 0.83105 0.83381 0.72842 1.02818 1.00302 1.08848 0.14689 0.22704 0.33152 1.17448 0.81393 0.75015 0.54867 0.88430 0.93784 0.72031 0.01385 0.14462 0.04783 1.17442 0.81406 0.74006 0.56395 0.86432 0.93119 0.76177 0.04793 0.18819 0.05934 1.17442 0.81400 0.74069 0.63480 0.83614 0.86664 0.85365 0.12900 0.11648 0.09421 1.17455 0.81392 0.75506 0.55974 0.82368 0.77463 0.90648 0.06835 0.09740 0.06357 1.17447 0.81391 0.74187 0.59327 0.90111 0.89705 0.74136 0.13489 0.04398 0.07902 1.17444 0.81398 0.74031 0.59728 0.88841 0.88425 0.77675 0.10574 0.09891 0.00596 1.17439 0.81397 0.74246 0.53941 0.87040 0.75753 0.93782 0.07629 0.02604 0.17233 1.17443 0.81404 0.74849 0.65616 0.77781 0.84581 0.95770 0.04642 0.12580 0.21138 1.17436 0.81394 0.73979 0.59449 0.82861 0.81674 0.93514 0.04908 0.04764 0.10402 1.17459 0.81397 0.76500 0.55064 0.89781 0.77958 0.79717 0.17077 0.14800 0.06518 1.17445 0.81443 0.79284 0.14306 0.84558 0.84215 0.81420 0.07472 0.16951 0.11262 1.17446 0.81409 0.77718 0.45419 0.79209 1.01303 0.76543 0.02105 0.11440 0.09606 1.17464 0.81390 0.80714 0.22959 0.84379 0.85731 0.73117 0.07049 0.13902 0.17810 1.17426 0.81416 0.74530 0.54632 0.90668 0.88093 0.87571 0.21077 -0.01864 0.21580 1.17454 0.81409 0.79565 0.22722 0.80258 0.92455 0.76015 0.03810 0.10808 0.12237 0.51177 0.22188 0.51549 0.21875 0.50461 0.16863 0.51275 0.19505 0.50843 0.19593 0.51082 0.19968 0.51242 0.20938 0.50142 0.21084 0.50907 0.23381 0.50458 0.23001 0.51508 0.22035 0.47033 0.16182 0.48201 0.14370 0.49775 0.15238 0.46156 0.12776 0.47862 0.16707 0.47977 0.13841 0.47813 0.14906 0.50369 0.19460 0.46755 0.12988 0.41887 0.15735 0.42078 0.12317</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">P P O O O O O O O O O O O O O O O O O O N N C C C C C C 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">1.489162 1.459325 -0.245355 -0.529570 -0.207183 -0.525185 -0.435900 -0.475678 -0.526032 -0.410062 -0.472433 -0.851186 -0.565111 -0.426886 -0.265956 -0.173257 -0.339649 -0.658597 -0.692601 -0.639608 -0.225502 -0.377590 -0.035992 -0.145232 -0.260015 -0.037380 -0.120930 -0.086043 -0.110639 -0.358047 -0.103797 -0.162736 0.216444 -0.021984 0.154847 -0.351288 0.232675 0.266343 0.265760 0.326766 0.292195 0.295642 0.289497 0.278199 0.287745 0.257117 0.265412 0.264572 0.367851 0.374289 0.349869 0.410676 0.354312 0.381821 0.372802 0.301711 0.402569 0.423774 0.456050</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.08627855e+00 -1.26135953e+00 -1.65991812e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.3028 -3.2061 -4.2191</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.4966</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-216.5754 -243.3570 -229.0531</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.9956 -19.8867 12.9771</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.0865 -13.6952 0.6088 -14.9956 -19.8867 12.9771</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-514.8651 -213.5249 -191.1483 9.5142 -166.1970 -20.5434 -18.0971 -112.7126 -171.0019 17.3511</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14405.3624 -6049.1514 -4695.7315 1402.8077 1907.9018 1455.8281 -1114.8058 1244.5659 -1225.9366 -3281.8174 -3168.0363 -1710.4644 -213.3364 104.3540 364.7919</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2728.3216732</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.96E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.131E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.7294557,-10.1820593,0.4526036,-11.1488256,-14.7852575,9.6481867</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H22N2O18P2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.0862785 -1.2613595 -1.6599181</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="0.52936539"
                        y3="-0.94080342"
                        z3="1.14880564">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000194701 -0.000293169 0.000274893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000148352 0.000187978 -0.000108984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000014363 -0.000182221 0.000045525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000126062 0.000157635 0.000014697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000023041 0.000068722 -0.000050829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000137516 -0.000034366 -0.000053281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000037358 0.000011673 -0.000001865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000014972 0.000014916 0.000064407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000066 0.000051519 -0.000226360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000020739 -0.000009732 0.000046034</array>
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               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H22N2O18P2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</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">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="0.52937"
                        y3="-0.9408"
                        z3="1.14881"/>
                  <atom elementType="P"
                        id="a2"
                        x3="1.28131"
                        y3="2.31047"
                        z3="1.1901"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.09154"
                        y3="-0.8420"
                        z3="0.58831"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.9509"
                        y3="-1.87142"
                        z3="0.79722"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.10973"
                        y3="-1.73886"
                        z3="-1.95745"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.15723"
                        y3="-0.87223"
                        z3="-0.43876"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.1542"
                        y3="0.1777"
                        z3="-2.68985"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.74839"
                        y3="-0.51834"
                        z3="-0.70631"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.79212"
                        y3="0.06597"
                        z3="0.13079"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.07133"
                        y3="-4.39304"
                        z3="-0.24708"/>
                  <atom elementType="O"
                        id="a11"
                        x3="3.70403"
                        y3="-3.53366"
                        z3="-2.77283"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.29511"
                        y3="0.55266"
                        z3="1.46649"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-0.3213"
                        y3="-1.51371"
                        z3="2.34599"/>
                  <atom elementType="O"
                        id="a14"
                        x3="3.82081"
                        y3="1.60218"
                        z3="-2.56259"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-4.7574"
                        y3="3.04778"
                        z3="1.10375"/>
                  <atom elementType="O"
                        id="a16"
                        x3="6.00164"
                        y3="0.7751"
                        z3="-2.65782"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-0.83146"
                        y3="3.93493"
                        z3="3.42888"/>
                  <atom elementType="O"
                        id="a18"
                        x3="1.45732"
                        y3="2.97946"
                        z3="2.71005"/>
                  <atom elementType="O"
                        id="a19"
                        x3="2.78793"
                        y3="2.43199"
                        z3="0.48355"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-0.01169"
                        y3="2.73319"
                        z3="0.36025"/>
                  <atom elementType="N"
                        id="a21"
                        x3="-3.42446"
                        y3="1.20477"
                        z3="1.79754"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-2.85164"
                        y3="3.42588"
                        z3="2.38876"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.63761"
                        y3="-0.51273"
                        z3="-0.79807"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.6705"
                        y3="0.51842"
                        z3="-1.36984"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.81481"
                        y3="0.54789"
                        z3="-0.3079"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.11728"
                        y3="0.10559"
                        z3="1.00057"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.53734"
                        y3="-1.97625"
                        z3="-0.56449"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.09586"
                        y3="-0.59295"
                        z3="-0.99715"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.62736"
                        y3="-3.06363"
                        z3="-0.43209"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-1.23129"
                        y3="0.08637"
                        z3="-0.84219"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.07334"
                        y3="-0.72793"
                        z3="-2.1837"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.54932"
                        y3="-3.04804"
                        z3="-1.67562"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-3.7605"
                        y3="2.58177"
                        z3="1.72041"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-2.40307"
                        y3="0.75896"
                        z3="2.64027"/>
                  <atom elementType="C"
                        id="a35"
                        x3="4.78888"
                        y3="0.59263"
                        z3="-2.48344"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-1.55848"
                        y3="1.61902"
                        z3="3.29699"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-1.68854"
                        y3="3.0444"
                        z3="3.07917"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.68019"
                        y3="-1.45951"
                        z3="-1.36099"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.21985"
                        y3="1.52236"
                        z3="-1.46005"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.31014"
                        y3="1.52605"
                        z3="-0.23498"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.80205"
                        y3="-0.43349"
                        z3="1.67554"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.76351"
                        y3="-2.28831"
                        z3="-1.28735"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.2604"
                        y3="0.05994"
                        z3="-1.3108"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.2354"
                        y3="-2.8666"
                        z3="0.46509"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.13633"
                        y3="1.02777"
                        z3="-0.26743"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.99148"
                        y3="0.30707"
                        z3="-1.89818"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.47033"
                        y3="-1.00462"
                        z3="-3.0745"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.42823"
                        y3="-3.69615"
                        z3="-1.51996"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.90731"
                        y3="-0.46283"
                        z3="-2.54929"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.67649"
                        y3="-0.25574"
                        z3="-0.49557"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.25401"
                        y3="-0.32293"
                        z3="2.6861"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.50773"
                        y3="-0.38111"
                        z3="0.97531"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.72116"
                        y3="-4.69003"
                        z3="-1.12952"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.26351"
                        y3="-3.79502"
                        z3="-3.54576"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-3.00236"
                        y3="4.43002"
                        z3="2.24128"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-0.74967"
                        y3="1.23546"
                        z3="3.91848"/>
                  <atom elementType="H"
                        id="a57"
                        x3="4.24604"
                        y3="2.4888"
                        z3="-2.70915"/>
                  <atom elementType="H"
                        id="a58"
                        x3="0.60739"
                        y3="3.43903"
                        z3="3.11972"/>
                  <atom elementType="H"
                        id="a59"
                        x3="3.29366"
                        y3="1.53618"
                        z3="0.29858"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a50" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a52" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a53" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a54" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a57" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a58" order="S"/>
                  <bond atomRefs2="a19 a59" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
               </bondArray>
               <formula concise="C 15 H 22 N 2 O 18 P 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">558.1106219999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-7(20)6(19)4(32-12)3-31-37(30,35-36(27,28)29)34-10-8(21)11(13(23)24)33-14(25)9(10)22/h1-2,4,6-12,14,16,19-23,25,27-28H,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,34,30,23,37,24,25,28,29,27,31,26,35,32,33,22,21,17,7,8,9,10,14,16,11,15,18,19,20,13,6,3,5,4,12,2,1/E:(27,28)/CRV:1.3,2.3,5.3,13.3,15.3,18.1,24.1,26.1,29.1,30.1,36.4,37.4/rA:59P4P4OOOOOOOOOOO1OO1O1O1OOO1NNCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s1;;;;;;s1s2;s1;;;;;s2;s2;s2;;;s3;s7s23;s8s24;s3s21s25;s4;s9s27;s10s27;s6s23;s5s28;s5s11s29;s15s21s22;s21;s14s16s31;s34;s17s22s36;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s7;s8;s34;s9;s10;s11;s22;s36;s14;s18;s19;/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">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25561.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000193850-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000193850</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <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">0.000634 0.000167 0.078667 0.022042</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.992084e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">5327.6099126057</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">430</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">1000</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">430</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">150</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H22N2O18P2</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="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="-0.353067"
                                 y3="-0.310596"
                                 z3="-1.48452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="0.062994"
                                 y3="2.510766"
                                 z3="0.248889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.757845"
                                 y3="-2.094509"
                                 z3="-0.726397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.039054"
                                 y3="-0.561835"
                                 z3="-1.808152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.640079"
                                 y3="-0.392472"
                                 z3="0.333801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.184884"
                                 y3="-1.320276"
                                 z3="-0.088545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.078013"
                                 y3="-3.355961"
                                 z3="2.623463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.862393"
                                 y3="-3.63554"
                                 z3="0.700395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.243697"
                                 y3="1.400481"
                                 z3="-0.296248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-4.187492"
                                 y3="-2.486349"
                                 z3="-2.428585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-5.216742"
                                 y3="-2.764625"
                                 z3="0.097575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.450162"
                                 y3="1.31308"
                                 z3="-0.963006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.573354"
                                 y3="-0.546491"
                                 z3="-2.73799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-3.557091"
                                 y3="1.291061"
                                 z3="2.786746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="5.691901"
                                 y3="0.377095"
                                 z3="1.131986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-5.813184"
                                 y3="1.574826"
                                 z3="2.258853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.156512"
                                 y3="3.889393"
                                 z3="-0.553787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.576677"
                                 y3="3.82439"
                                 z3="-0.645153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-1.455546"
                                 y3="2.926658"
                                 z3="0.801115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a20"
                                 x3="1.115988"
                                 y3="1.866712"
                                 z3="1.256651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="4.092172"
                                 y3="-0.106005"
                                 z3="-0.55982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a22"
                                 x3="4.489989"
                                 y3="2.11698"
                                 z3="0.155082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.050147"
                                 y3="-2.308677"
                                 z3="0.573524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.148099"
                                 y3="-2.252427"
                                 z3="1.690841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.497221"
                                 y3="-2.224221"
                                 z3="0.905276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.11282"
                                 y3="-1.627448"
                                 z3="-0.469623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.002046"
                                 y3="-1.035936"
                                 z3="-0.780025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.171983"
                                 y3="0.053683"
                                 z3="0.313831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.299791"
                                 y3="-1.320205"
                                 z3="-1.569383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.97571"
                                 y3="-1.256646"
                                 z3="0.851798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.44347"
                                 y3="-0.187675"
                                 z3="1.154448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.488502"
                                 y3="-1.498797"
                                 z3="-0.593827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.826772"
                                 y3="0.756095"
                                 z3="0.295837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.278666"
                                 y3="0.407357"
                                 z3="-1.573162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-4.735556"
                                 y3="0.986872"
                                 z3="2.092974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="3.001312"
                                 y3="1.74656"
                                 z3="-1.691137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="3.525781"
                                 y3="2.668549"
                                 z3="-0.705777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.607978"
                                 y3="-3.316568"
                                 z3="0.512426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.050384"
                                 y3="-1.334573"
                                 z3="2.296734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.286733"
                                 y3="-1.66341"
                                 z3="1.42453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.74733"
                                 y3="-2.014816"
                                 z3="-1.283528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.626041"
                                 y3="-1.959197"
                                 z3="-0.305761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.299899"
                                 y3="0.032743"
                                 z3="0.993294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.513823"
                                 y3="-0.473745"
                                 z3="-2.241061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.372663"
                                 y3="-0.224162"
                                 z3="0.896639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.521605"
                                 y3="-1.489191"
                                 z3="1.832129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.258463"
                                 y3="-1.089434"
                                 z3="1.775998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.444666"
                                 y3="-1.530781"
                                 z3="-1.142916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.582028"
                                 y3="-4.106351"
                                 z3="2.199098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.843259"
                                 y3="-3.742736"
                                 z3="0.73441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.800138"
                                 y3="-0.327555"
                                 z3="-2.225631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.88724"
                                 y3="1.340115"
                                 z3="-1.225363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.233265"
                                 y3="-3.288462"
                                 z3="-1.842031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.03327"
                                 y3="-3.087607"
                                 z3="0.553331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.914173"
                                 y3="2.74339"
                                 z3="0.848217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="2.333449"
                                 y3="2.107915"
                                 z3="-2.472753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-3.687579"
                                 y3="2.081598"
                                 z3="3.375331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="1.611635"
                                 y3="3.996502"
                                 z3="-0.670642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-2.260244"
                                 y3="2.379349"
                                 z3="0.419822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a50" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a52" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a53" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a54" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a57" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a58" order="S"/>
                           <bond atomRefs2="a19 a59" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a55" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a51" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 22 N 2 O 18 P 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">558.1106219999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-7(20)6(19)4(32-12)3-31-37(30,35-36(27,28)29)34-10-8(21)11(13(23)24)33-14(25)9(10)22/h1-2,4,6-12,14,16,19-23,25,27-28H,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,34,30,23,37,24,25,28,29,27,31,26,35,32,33,22,21,17,7,8,9,10,14,16,11,15,18,19,20,13,6,3,5,4,12,2,1/E:(27,28)/CRV:1.3,2.3,5.3,13.3,15.3,18.1,24.1,26.1,29.1,30.1,36.4,37.4/rA:59P4P4OOOOOOOOOOO1OO1O1O1OOO1NNCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s1;;;;;;s1s2;s1;;;;;s2;s2;s2;;;s3;s7s23;s8s24;s3s21s25;s4;s9s27;s10s27;s6s23;s5s28;s5s11s29;s15s21s22;s21;s14s16s31;s34;s17s22s36;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s7;s8;s34;s9;s10;s11;s22;s36;s14;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1486584 0.0622555 0.0537714</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 37675 NPrTT= 192112 LenC2= 28884 LenP2D= 83249.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 430 RedAO= T EigKep= 1.48D-03 NBF= 430</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430</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= 389 393 394 395 398 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</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">0</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">-2727.10861511610</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2725.96382583627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.144789279836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2727.52464970573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.560823869465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2727.97519943457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.450549728840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.26551439204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.290314957467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.29916518969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033650797656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.32007318884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020907999142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.32159191446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001518725627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.32181437830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000222463833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.32183893802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024559725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.32171284538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000126092645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.32171441847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001573090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.32170767321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006745257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.32172271394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015040732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.32172312226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000408319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.32172315277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.32172315508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.32172315567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.32172315563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2728.32172315553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000105</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">-2728.32172316</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.717434317975e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.708051589600e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.307149942260e+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=      579232 IEndB=      579232 NGot=   939524096 MDV=   939146835</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939146835 LenY=   938961494</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed 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=111111111</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= 939523072 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= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 630000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 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 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 4.20D-14 1.00D-09 XBig12= 4.99D+02 8.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 4.20D-14 1.00D-09 XBig12= 2.12D+02 3.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 4.20D-14 1.00D-09 XBig12= 8.07D-01 6.62D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 4.20D-14 1.00D-09 XBig12= 8.50D-04 2.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">157 vectors produced by pass 4 Test12= 4.20D-14 1.00D-09 XBig12= 3.07D-07 2.74D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 4.20D-14 1.00D-09 XBig12= 2.46D-11 3.54D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 4.20D-14 1.00D-09 XBig12= 8.68D-15 7.74D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 891 with 180 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 279.92 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">320.810 -7.418 292.600 12.244 1.932 226.336</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">511.999 -54.473 571.412 42.445 -0.322 458.821</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT20769.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-22T05:05:19.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="150">-76.55630 -76.54535 -18.83002 -18.82887 -18.82861 -18.82085 -18.81636 -18.81526 -18.81429 -18.81102 -18.80932 -18.79142 -18.78926 -18.78885 -18.78366 -18.78329 -18.78033 -18.77974 -18.77863 -18.76502 -14.10335 -14.08566 -10.08349 -10.06155 -10.05194 -10.03719 -10.03716 -10.00581 -10.00572 -10.00539 -9.99710 -9.99227 -9.98893 -9.98875 -9.98390 -9.98374 -9.94319 -6.52281 -6.51204 -4.73954 -4.73915 -4.73869 -4.72920 -4.72805 -4.72784 -1.03951 -1.02394 -1.02044 -1.01414 -1.00417 -0.99313 -0.98890 -0.98475 -0.97814 -0.96589 -0.96150 -0.95555 -0.94967 -0.94790 -0.93781 -0.92999 -0.92523 -0.91068 -0.89370 -0.88260 -0.76390 -0.76051 -0.74585 -0.74063 -0.72877 -0.67650 -0.66075 -0.65427 -0.64081 -0.62702 -0.62080 -0.59120 -0.58913 -0.57673 -0.56831 -0.55893 -0.54917 -0.53019 -0.52556 -0.52295 -0.51843 -0.51541 -0.50512 -0.49985 -0.49335 -0.49154 -0.48766 -0.48429 -0.46324 -0.45851 -0.45227 -0.44605 -0.44303 -0.44082 -0.43704 -0.43439 -0.42859 -0.42698 -0.42155 -0.41924 -0.40917 -0.40600 -0.40015 -0.39582 -0.39517 -0.39261 -0.38797 -0.38638 -0.37584 -0.37489 -0.36976 -0.35716 -0.35269 -0.34892 -0.34455 -0.33916 -0.33668 -0.33579 -0.32670 -0.32342 -0.31691 -0.31409 -0.30672 -0.30283 -0.30115 -0.29938 -0.29789 -0.29388 -0.29197 -0.28911 -0.28188 -0.27795 -0.27747 -0.27565 -0.27004 -0.26878 -0.26700 -0.26262 -0.25935 -0.25507 -0.25303 -0.25087 -0.24450 -0.23861 -0.23777</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="280">-0.11270 -0.10690 -0.07328 -0.07203 -0.05663 -0.03509 -0.02170 -0.01793 -0.00170 0.00680 0.01135 0.01535 0.01973 0.02449 0.03713 0.03912 0.04366 0.04734 0.05419 0.05704 0.06069 0.07131 0.07572 0.07671 0.07963 0.08076 0.08446 0.08685 0.09211 0.09665 0.10003 0.10253 0.10772 0.11160 0.11757 0.11793 0.12338 0.12533 0.12882 0.14022 0.14254 0.14569 0.14697 0.14867 0.15346 0.15838 0.16530 0.17091 0.17925 0.18205 0.18689 0.19460 0.19946 0.20691 0.21153 0.21558 0.22055 0.22487 0.23129 0.23729 0.24739 0.25221 0.25495 0.25743 0.26658 0.27187 0.28016 0.28897 0.28973 0.29125 0.30277 0.30502 0.31125 0.31199 0.31943 0.32083 0.32480 0.32530 0.33218 0.33938 0.34471 0.34869 0.35079 0.35835 0.36143 0.36380 0.36845 0.37169 0.37938 0.38456 0.39030 0.39287 0.39745 0.40581 0.40773 0.41063 0.41209 0.41904 0.43034 0.43171 0.44283 0.44787 0.45360 0.46108 0.46413 0.47548 0.48018 0.48355 0.48994 0.49709 0.50039 0.50746 0.52501 0.53224 0.54128 0.55499 0.56394 0.56897 0.57187 0.58043 0.58407 0.59196 0.59692 0.60330 0.60729 0.61583 0.61997 0.63062 0.64070 0.64281 0.65247 0.65989 0.66110 0.66661 0.68495 0.69283 0.70379 0.71223 0.71627 0.72954 0.73067 0.73379 0.74486 0.74936 0.76204 0.77022 0.77427 0.78831 0.79467 0.80076 0.80374 0.80536 0.80832 0.81259 0.81603 0.82295 0.82973 0.83981 0.84071 0.84699 0.86105 0.86473 0.87335 0.87776 0.88036 0.89446 0.89586 0.90327 0.91224 0.91682 0.92183 0.92572 0.94222 0.95105 0.95273 0.95784 0.96265 0.96441 0.97517 0.97805 0.98733 0.99192 1.00398 1.00851 1.01181 1.01774 1.02250 1.02936 1.03930 1.05642 1.06256 1.07039 1.08220 1.08628 1.09675 1.09910 1.11470 1.12210 1.12945 1.14449 1.14885 1.16977 1.18076 1.19540 1.21004 1.22884 1.24431 1.25919 1.27731 1.28122 1.31757 1.33785 1.35927 1.38917 1.41746 1.43776 1.45498 1.48586 1.54488 1.56298 1.58020 1.60057 1.60966 1.62900 1.64591 1.67388 1.67806 1.69695 1.72731 1.74942 1.76125 1.78034 1.80010 1.80337 1.82802 4.56082 4.63504 4.64636 4.68823 4.69990 4.76491 6.09484 6.22863 22.28009 22.33970 22.36530 22.40527 22.44591 22.47354 22.48609 22.49818 22.53006 22.55173 22.59468 22.60311 22.62027 22.63590 22.66011 31.42299 31.46630 41.39467 41.42673 41.43344 41.43868 41.44622 41.45753 41.46337 41.47487 41.49829 41.50091 41.50218 41.51598 41.52100 41.53054 41.53658 41.54409 41.54669 41.56155 166.42172 166.57272</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">P P O O O O O O O O O O O O O O O O O O N N C C C C C C 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">1.488148 1.459102 -0.245279 -0.529414 -0.207196 -0.524942 -0.435902 -0.475655 -0.526090 -0.410058 -0.472424 -0.850888 -0.564893 -0.426914 -0.266083 -0.173245 -0.339762 -0.658461 -0.692645 -0.639637 -0.225521 -0.377730 -0.036025 -0.145150 -0.260047 -0.037644 -0.121066 -0.085536 -0.110639 -0.357909 -0.104094 -0.162736 0.216720 -0.022027 0.154895 -0.351062 0.232861 0.266380 0.265726 0.326807 0.292248 0.295648 0.289329 0.278210 0.287807 0.257055 0.265504 0.264554 0.367838 0.374276 0.349960 0.410690 0.354313 0.381829 0.372772 0.301579 0.402568 0.423790 0.456068</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">P P O O O O O O O O O O O O O O O O O O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">1.488148 1.459102 -0.245279 -0.529414 -0.207196 -0.524942 -0.068064 -0.101379 -0.115399 -0.055745 -0.090595 -0.850888 -0.564893 -0.024346 -0.266083 -0.173245 -0.339762 -0.234671 -0.236577 -0.639637 -0.225521 -0.004957 0.230354 0.120576 0.066759 0.254603 0.174582 0.203793 0.167570 0.186953 0.161411 0.101818 0.216720 0.327933 0.154895 -0.049483 0.232861</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.58780626e-01 -2.67013348e+00 8.04944814e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.20809576e+02 -7.41819831e+00 2.92600090e+02 1.22441607e+01 1.93171914e+00 2.26336339e+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">-5.1788 -0.0006 0.0003 0.0013 3.8625 7.4924 19.4314 22.3920 30.5235</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="171">19.0267 22.3267 30.4545 39.3828 43.3178 46.1938 50.0675 56.4840 62.8682 72.3534 85.2062 95.0671 96.8065 106.6520 123.1183 138.3252 144.5334 148.9612 152.9470 166.7437 168.1137 185.5088 190.5717 198.9369 211.1300 222.4207 231.6422 243.0792 244.5501 249.7674 256.7834 273.1867 283.6110 293.8772 296.0795 300.1926 305.1167 308.8654 321.4724 337.0697 355.6767 360.5358 364.7551 372.3446 381.0877 394.0513 412.7225 420.5165 429.8951 436.1940 453.2935 462.5242 476.4937 480.7623 496.8484 509.1404 526.4951 538.6835 539.3648 546.4173 560.1191 571.1977 595.3046 607.6327 614.5557 634.1460 661.5723 686.6506 689.3766 700.3700 705.8140 709.1572 740.2507 750.1990 752.7283 772.6982 774.8079 780.6800 791.3711 801.9412 807.3463 818.9885 846.9480 862.4461 863.6416 876.3833 910.2267 921.1456 930.1567 946.3727 954.8449 963.1331 973.6553 983.9121 987.4516 996.9648 1007.4719 1015.8060 1018.5869 1031.1948 1032.6862 1043.9280 1049.2423 1055.5679 1065.2546 1070.0879 1073.7534 1083.7606 1092.2104 1120.3633 1130.2506 1183.0586 1185.1819 1195.4596 1202.4135 1208.8157 1238.7698 1238.9044 1251.7683 1255.9873 1259.3345 1271.0577 1275.3860 1289.0085 1289.3791 1297.1833 1299.4674 1303.5937 1308.9576 1314.0012 1318.5468 1330.5456 1338.4444 1344.4438 1352.3766 1361.9891 1363.8783 1373.1498 1379.0598 1381.8671 1384.9254 1387.3178 1393.0366 1427.8057 1461.5957 1571.3221 1632.1141 1651.1836 1702.1231 2559.1760 2654.5979 2978.1241 2987.2276 3028.7704 3042.7082 3062.1745 3062.9752 3068.3194 3069.4300 3079.2590 3089.0472 3105.1703 3175.4642 3218.1724 3448.6120 3475.8010 3512.7791 3517.0060 3538.9885 3588.6104 3615.3499</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="171">8.1174 9.9018 9.8987 9.1587 9.5279 6.9527 8.9940 9.1641 7.2343 8.4823 9.8816 8.6242 8.1897 10.0515 8.9597 6.3930 7.6565 6.1722 6.9091 6.0609 8.1515 6.9678 7.0983 8.5088 8.5237 5.4111 5.2781 2.8255 4.0530 5.1151 7.5362 6.2686 6.2785 7.7249 5.9128 6.0574 7.8084 4.2372 3.6851 6.6189 10.5695 4.0623 7.6262 10.5846 7.1715 1.4577 6.3019 5.1306 5.4266 3.8116 2.4506 5.8668 2.1328 2.3475 2.9362 4.6048 1.6765 2.8912 3.2981 3.7030 1.8950 4.1911 2.8498 5.5147 2.5259 5.1070 7.2069 4.4179 3.2826 2.9125 6.3546 5.4399 11.0438 6.0708 4.4840 5.0274 2.3251 3.2603 6.8509 4.3711 5.7097 1.8197 3.2199 4.2634 6.1426 4.3052 3.7015 6.7564 5.3214 1.2443 2.9422 2.7783 1.4898 4.8533 4.0889 1.5366 2.4883 3.4438 4.3524 4.3226 3.6089 2.9246 3.8108 3.2705 3.3216 4.3257 8.1865 2.4146 3.5027 2.6214 2.1217 1.3354 1.2112 1.1747 1.3228 3.0994 1.4334 1.6159 1.2570 1.1837 1.3061 1.3535 1.3002 1.3819 1.3548 1.2357 1.2466 1.5348 1.3351 1.2405 1.2882 1.5639 1.3377 1.5531 1.4881 1.2717 1.8289 1.3687 1.2062 1.3843 1.2001 1.2194 1.2122 4.1214 1.0773 4.5581 7.9322 5.5581 10.4385 1.0887 1.0801 1.0807 1.0631 1.0856 1.0869 1.0863 1.0963 1.0884 1.0882 1.0942 1.0863 1.0893 1.0943 1.0971 1.0640 1.0647 1.0650 1.0772 1.0647 1.0665 1.0675</array>
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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="171">0.4354 2.1364 0.2389 2.0714 0.4824 2.8695 0.5794 4.5982 0.4138 2.0851 0.8042 1.0273 0.5018 3.3004 1.9054 0.8943 1.4795 1.5728 11.8643 7.2845 2.6620 3.0040 11.3410 19.0847 5.4730 25.4886 31.8388 28.2454 34.2553 6.9130 4.3148 18.4983 6.6281 16.0132 81.9369 5.0736 1.5088 15.4530 5.4113 18.0409 90.1258 9.2465 10.3283 64.9706 18.5815 74.4439 102.5147 1.8916 21.9299 6.8958 35.9560 69.5111 128.8229 56.0461 4.6776 26.4625 66.8583 46.7910 16.7551 25.3723 111.8772 44.9789 70.6404 7.4788 84.7755 84.1491 60.4606 0.3799 10.5756 20.8493 42.3582 42.9042 118.2267 29.3260 12.6953 148.5353 113.7334 22.0847 148.1492 29.3076 151.2501 152.1174 49.0007 39.8981 143.5274 27.5721 155.3303 101.6107 37.0504 121.7765 114.8957 7.9071 27.8307 205.5235 30.4134 37.8069 31.0016 130.6438 406.3570 95.1638 87.0374 55.5341 28.8312 66.7169 16.4960 87.1424 98.5663 127.9921 19.3873 15.3814 10.7757 11.1008 24.6117 12.9420 62.1403 59.0730 3.3384 5.6294 99.2382 43.8398 206.9487 16.4255 38.0720 15.5140 6.9012 9.4684 319.3440 92.4987 24.0017 14.6687 1.9701 63.2906 1.6913 16.2157 21.7300 8.6958 44.8886 9.0320 22.5502 2.6985 16.8551 62.6632 30.6886 64.2986 10.9029 144.7821 221.0705 712.0937 287.9033 2514.2433 783.9543 14.0146 27.2264 16.7271 10.2301 3.4027 9.4726 25.5349 18.7703 8.8145 7.5767 8.1191 25.0528 5.8922 48.8660 59.9944 23.1916 79.5101 49.9112 27.3403 44.4238</array>
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                        y3="-0.727928"
                        z3="-2.183696"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.549317"
                        y3="-3.048037"
                        z3="-1.675622"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-3.760502"
                        y3="2.581773"
                        z3="1.720414"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-2.403065"
                        y3="0.758962"
                        z3="2.640267"/>
                  <atom elementType="C"
                        id="a35"
                        x3="4.788884"
                        y3="0.592625"
                        z3="-2.483438"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-1.558476"
                        y3="1.619019"
                        z3="3.296985"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-1.688535"
                        y3="3.044399"
                        z3="3.079169"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.680186"
                        y3="-1.459512"
                        z3="-1.360991"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.219847"
                        y3="1.522357"
                        z3="-1.460053"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.31014"
                        y3="1.526045"
                        z3="-0.234983"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.802052"
                        y3="-0.43349"
                        z3="1.675537"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.763514"
                        y3="-2.288315"
                        z3="-1.28735"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.260398"
                        y3="0.059938"
                        z3="-1.310795"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.235398"
                        y3="-2.866604"
                        z3="0.46509"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.136326"
                        y3="1.027772"
                        z3="-0.267429"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.99148"
                        y3="0.307074"
                        z3="-1.898181"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.470328"
                        y3="-1.004619"
                        z3="-3.074504"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.428234"
                        y3="-3.696146"
                        z3="-1.519956"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.907305"
                        y3="-0.462831"
                        z3="-2.549294"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.676494"
                        y3="-0.255738"
                        z3="-0.495572"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.254013"
                        y3="-0.322927"
                        z3="2.6861"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.507734"
                        y3="-0.381109"
                        z3="0.975306"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.72116"
                        y3="-4.690031"
                        z3="-1.129516"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.263515"
                        y3="-3.795018"
                        z3="-3.545755"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-3.002358"
                        y3="4.43002"
                        z3="2.241284"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-0.749672"
                        y3="1.23546"
                        z3="3.918484"/>
                  <atom elementType="H"
                        id="a57"
                        x3="4.24604"
                        y3="2.488804"
                        z3="-2.709151"/>
                  <atom elementType="H"
                        id="a58"
                        x3="0.60739"
                        y3="3.439034"
                        z3="3.119717"/>
                  <atom elementType="H"
                        id="a59"
                        x3="3.293662"
                        y3="1.536176"
                        z3="0.29858"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a50" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a52" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a53" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a54" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a57" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a58" order="S"/>
                  <bond atomRefs2="a19 a59" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">558.1106219999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-7(20)6(19)4(32-12)3-31-37(30,35-36(27,28)29)34-10-8(21)11(13(23)24)33-14(25)9(10)22/h1-2,4,6-12,14,16,19-23,25,27-28H,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,34,30,23,37,24,25,28,29,27,31,26,35,32,33,22,21,17,7,8,9,10,14,16,11,15,18,19,20,13,6,3,5,4,12,2,1/E:(27,28)/CRV:1.3,2.3,5.3,13.3,15.3,18.1,24.1,26.1,29.1,30.1,36.4,37.4/rA:59P4P4OOOOOOOOOOO1OO1O1O1OOO1NNCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s1;;;;;;s1s2;s1;;;;;s2;s2;s2;;;s3;s7s23;s8s24;s3s21s25;s4;s9s27;s10s27;s6s23;s5s28;s5s11s29;s15s21s22;s21;s14s16s31;s34;s17s22s36;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s7;s8;s34;s9;s10;s11;s22;s36;s14;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
