<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000130410</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Jul-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="2.1747"
                        y3="-3.1778"
                        z3="0.6862"/>
                  <atom elementType="P"
                        id="a2"
                        x3="4.4346"
                        y3="-2.1808"
                        z3="-0.9116"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.2858"
                        y3="-1.6922"
                        z3="-1.1391"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.4640"
                        y3="0.5744"
                        z3="-0.6796"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.6211"
                        y3="1.2185"
                        z3="-2.3135"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.1823"
                        y3="-2.1919"
                        z3="-0.1275"/>
                  <atom elementType="O" id="a7" x3="0.2971" y3="1.7789" z3="1.2750"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.6485"
                        y3="-2.5567"
                        z3="0.4494"/>
                  <atom elementType="O"
                        id="a9"
                        x3="2.2003"
                        y3="-4.5374"
                        z3="-0.1903"/>
                  <atom elementType="O"
                        id="a10"
                        x3="1.8166"
                        y3="-3.3789"
                        z3="2.1302"/>
                  <atom elementType="O"
                        id="a11"
                        x3="3.5681"
                        y3="-0.9583"
                        z3="-1.5176"/>
                  <atom elementType="O"
                        id="a12"
                        x3="5.7778"
                        y3="-1.4615"
                        z3="-0.3725"/>
                  <atom elementType="O"
                        id="a13"
                        x3="4.6569"
                        y3="-3.3339"
                        z3="-1.8450"/>
                  <atom elementType="N"
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                        x3="-4.0540"
                        y3="-0.4114"
                        z3="-0.2076"/>
                  <atom elementType="N"
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                        x3="-5.1235"
                        y3="-0.8175"
                        z3="1.7057"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-5.7378"
                        y3="0.9125"
                        z3="-1.3535"/>
                  <atom elementType="N"
                        id="a17"
                        x3="-7.7336"
                        y3="1.1916"
                        z3="0.0230"/>
                  <atom elementType="N"
                        id="a18"
                        x3="-7.9251"
                        y3="0.2492"
                        z3="2.2143"/>
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                        x3="-0.7776"
                        y3="-0.0432"
                        z3="-0.4160"/>
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                        x3="-1.9573"
                        y3="0.6829"
                        z3="-1.0348"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.8777"
                        y3="-1.4199"
                        z3="-1.0496"/>
                  <atom elementType="C"
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                        x3="-2.9885"
                        y3="-0.4331"
                        z3="-1.2112"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.1938"
                        y3="-2.5088"
                        z3="-0.2424"/>
                  <atom elementType="C"
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                        x3="-5.2685"
                        y3="0.2044"
                        z3="-0.3152"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.0146"
                        y3="-1.0117"
                        z3="1.0230"/>
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                        id="a26"
                        x3="-5.9160"
                        y3="-0.0588"
                        z3="0.8812"/>
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                        id="a27"
                        x3="0.9072"
                        y3="1.4778"
                        z3="0.2443"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.1959"
                        y3="2.0449"
                        z3="-0.1423"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.1958"
                        y3="0.4655"
                        z3="1.0324"/>
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                        id="a30"
                        x3="3.3448"
                        y3="1.9168"
                        z3="0.6552"/>
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                        x3="-6.9823"
                        y3="1.3674"
                        z3="-1.0908"/>
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                        id="a32"
                        x3="2.2445"
                        y3="2.7317"
                        z3="-1.3558"/>
                  <atom elementType="C"
                        id="a33"
                        x3="4.5601"
                        y3="2.4932"
                        z3="0.2155"/>
                  <atom elementType="C"
                        id="a34"
                        x3="3.3142"
                        y3="1.2292"
                        z3="1.8795"/>
                  <atom elementType="C"
                        id="a35"
                        x3="3.4397"
                        y3="3.2982"
                        z3="-1.7884"/>
                  <atom elementType="C"
                        id="a36"
                        x3="4.5910"
                        y3="3.1807"
                        z3="-1.0088"/>
                  <atom elementType="C"
                        id="a37"
                        x3="5.7092"
                        y3="2.3652"
                        z3="1.0128"/>
                  <atom elementType="C"
                        id="a38"
                        x3="4.4653"
                        y3="1.1119"
                        z3="2.6590"/>
                  <atom elementType="C"
                        id="a39"
                        x3="5.6606"
                        y3="1.6789"
                        z3="2.2265"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.9526"
                        y3="-0.1520"
                        z3="0.6637"/>
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                        id="a41"
                        x3="-2.2997"
                        y3="1.5184"
                        z3="-0.4158"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.4565"
                        y3="-1.4025"
                        z3="-2.0634"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.4786"
                        y3="-0.3952"
                        z3="-2.1909"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.6365"
                        y3="-2.5976"
                        z3="0.7559"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.3109"
                        y3="-3.4786"
                        z3="-0.7379"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.4230"
                        y3="1.6347"
                        z3="-2.6734"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.1583"
                        y3="-1.5712"
                        z3="1.3740"/>
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                        id="a48"
                        x3="-7.4440"
                        y3="1.9536"
                        z3="-1.8781"/>
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                        id="a49"
                        x3="1.3569"
                        y3="2.8377"
                        z3="-1.9748"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.5259"
                        y3="-0.2923"
                        z3="2.9691"/>
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                        x3="-8.8532"
                        y3="0.6407"
                        z3="2.3003"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.4097"
                        y3="0.7572"
                        z3="2.2534"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.6411"
                        y3="-5.3317"
                        z3="0.1796"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.4769"
                        y3="3.8334"
                        z3="-2.7328"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.5143"
                        y3="3.6315"
                        z3="-1.3666"/>
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                        id="a56"
                        x3="6.6544"
                        y3="2.7997"
                        z3="0.6941"/>
                  <atom elementType="H"
                        id="a57"
                        x3="4.4295"
                        y3="0.5742"
                        z3="3.6020"/>
                  <atom elementType="H"
                        id="a58"
                        x3="6.5566"
                        y3="1.5859"
                        z3="2.8331"/>
                  <atom elementType="H"
                        id="a59"
                        x3="3.8082"
                        y3="-0.5939"
                        z3="-2.3960"/>
                  <atom elementType="H"
                        id="a60"
                        x3="6.4711"
                        y3="-1.2051"
                        z3="-1.0171"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a46" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a9 a53" order="S"/>
                  <bond atomRefs2="a11 a59" order="S"/>
                  <bond atomRefs2="a12 a60" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a54" order="S"/>
                  <bond atomRefs2="a36 a55" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a56" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a39 a58" order="S"/>
               </bondArray>
               <formula concise="C 21 H 21 N 5 O 11 P 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">560.1991220000001</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/C21H21N5O11P2/c22-18-15-19(24-9-23-18)26(10-25-15)20-16(27)17(14(35-20)8-34-39(32,33)37-38(29,30)31)36-21(28)13-7-3-5-11-4-1-2-6-12(11)13/h1-7,9-10,14,16-17,20,27,29-30,32H,8,22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:39,38,35,37,36,34,32,23,31,25,33,30,28,21,26,20,19,29,24,22,27,18,17,16,15,14,5,7,11,12,13,9,10,6,3,4,8,2,1/E:(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,18.3,19.3,21.3,23.2,24.2,25.2,28.1,31.1,33.1,38.4,39.4/rA:60P4P4OOOOO1OOO1OOO1NN2N2N2NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s2;s1;s1;s2;s2;s2;;;;;;s4;s5s19;s3s19;s3s14s20;s6s21;s14s16;s14s15;s15s24;s4s7;s27;s17s18s26;s28;s16s17;s28;s30;s30;s32;s33s35;s33;s34;s37s38;s19;s20;s21;s22;s23;s23;s5;s25;s31;s32;s18;s18;s34;s9;s35;s36;s37;s38;s39;s11;s12;/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-10304.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=000130410.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000130410</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">31 31 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">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 14.0030740 14.0030740 14.0030740 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 1 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /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="64">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 7 9 11 12 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 23 23 24 25 26 27 28 28 30 30 31 32 32 33 33 34 34 35 35 36 37 37 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">6 8 9 10 8 11 12 13 21 22 19 27 20 46 23 27 53 59 60 22 24 25 25 26 24 31 29 31 29 50 51 20 21 40 22 41 23 42 43 44 45 26 47 29 28 30 32 33 34 48 35 49 36 37 38 52 36 54 55 39 56 39 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.6183 1.6168 1.6178 1.5013 1.616 1.6163 1.6162 1.5001 1.437 1.4437 1.4116 1.3661 1.4265 0.9725 1.4168 1.235 0.9808 0.9808 0.9808 1.4639 1.3659 1.3698 1.3166 1.3724 1.3415 1.3508 1.3547 1.355 1.4055 1.0111 1.011 1.5172 1.5188 1.0992 1.5297 1.0947 1.5182 1.098 1.0961 1.0957 1.0953 1.3856 1.0814 1.3913 1.4601 1.4044 1.3952 1.4151 1.4045 1.0847 1.3916 1.0873 1.4045 1.4045 1.3951 1.0866 1.3954 1.0861 1.088 1.3951 1.088 1.3919 1.0861 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="107">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">6 6 6 8 8 9 8 8 8 11 11 12 21 19 20 1 1 1 2 2 22 22 24 25 24 29 29 29 50 4 4 4 20 20 21 5 5 5 19 19 22 3 3 3 19 19 23 3 3 3 14 14 20 6 6 6 21 21 44 14 14 16 14 14 15 15 15 24 4 4 7 27 27 30 17 17 18 28 28 33 16 16 17 28 28 35 30 30 36 30 30 38 32 32 36 33 33 35 33 33 39 34 34 39 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 8 9 11 12 14 14 14 15 16 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">8 9 10 9 10 10 11 12 13 12 13 13 22 27 46 23 2 53 59 60 24 25 25 26 31 31 50 51 51 20 21 40 21 40 40 19 22 41 22 41 41 19 23 42 23 42 42 14 20 43 20 43 43 21 44 45 44 45 45 16 26 26 15 47 47 24 29 29 7 28 28 30 32 32 18 26 26 33 34 34 17 48 48 35 49 49 36 37 37 38 52 52 36 54 54 35 55 55 39 56 56 39 57 57 38 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="107">104.5558 104.4341 114.7687 103.2421 114.1908 114.3498 103.3505 103.1129 114.6651 103.5312 115.3116 115.245 108.3485 116.6422 107.3418 120.0086 131.0056 118.9043 119.0475 118.9862 126.8581 126.0493 107.0926 104.8554 110.4581 117.5096 120.3508 119.2279 120.4213 113.4769 112.1271 111.5172 102.2638 108.9176 108.0327 111.2251 109.234 107.0977 102.8295 112.1995 114.2775 105.2084 109.7924 108.748 113.4924 110.2152 109.2374 109.4485 107.6013 107.0031 113.6277 106.6669 112.2882 108.6762 109.6748 109.7896 111.134 110.2642 107.2909 127.5869 105.1794 127.2337 112.1466 122.7588 125.0939 110.726 132.3944 116.8796 124.4299 111.3544 124.2157 122.4294 116.8871 120.6835 120.2007 119.0893 120.7099 119.2723 121.4547 119.273 128.8297 115.6563 115.514 120.045 120.9776 118.9769 119.2842 119.2842 121.4316 120.6787 122.0558 117.2598 120.0446 120.0199 119.9354 120.6704 120.5421 118.7874 120.6766 120.5376 118.7858 120.0458 119.969 119.9847 120.0416 119.9535 120.0048</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="157">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="157">8 9 10 6 9 10 6 8 10 11 12 13 8 12 13 8 11 13 22 22 22 21 21 21 27 27 27 19 19 46 46 46 1 1 1 24 24 24 25 25 25 22 22 25 25 22 22 24 24 26 26 25 25 31 31 24 24 31 31 29 29 50 50 51 51 4 4 4 21 21 21 40 40 40 4 4 4 20 20 20 40 40 40 5 5 5 19 19 19 41 41 41 3 3 3 19 19 19 42 42 42 14 14 16 16 15 15 24 24 4 4 7 7 27 27 32 32 27 27 30 30 28 28 34 34 28 28 33 33 28 28 49 49 30 30 37 37 30 30 36 36 30 30 52 52 32 32 54 54 33 33 56 56 34 34 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="157">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 4 4 5 5 5 6 6 6 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="157">6 6 6 8 8 8 9 9 9 8 8 8 11 11 11 12 12 12 21 21 21 22 22 22 19 19 19 27 27 20 20 20 23 23 23 22 22 22 22 22 22 24 24 24 24 25 25 25 25 25 25 26 26 24 24 31 31 29 29 31 31 29 29 29 29 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 29 29 29 29 28 28 28 28 30 30 30 30 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 36 36 36 36 39 39 39 39 39 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="157">23 23 23 2 2 2 53 53 53 1 1 1 59 59 59 60 60 60 19 23 42 14 20 43 20 21 40 7 28 19 22 41 21 44 45 3 20 43 3 20 43 16 26 16 26 15 47 15 47 14 47 24 29 14 26 17 48 18 26 16 48 17 26 17 26 5 22 41 5 22 41 5 22 41 3 23 42 3 23 42 3 23 42 3 14 43 3 14 43 3 14 43 6 44 45 6 44 45 6 44 45 15 29 15 29 17 18 17 18 30 32 30 32 33 34 33 34 35 49 35 49 36 37 36 37 38 52 38 52 36 54 36 54 35 55 35 55 39 56 39 56 39 57 39 57 33 55 33 55 38 58 38 58 37 58 37 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="157">174.124 65.9918 -59.9978 -53.7638 55.2424 179.9966 -171.318 79.5847 -45.066 66.335 173.9245 -60.0005 -175.2056 77.5204 -49.2828 174.6677 -77.8796 48.9656 26.429 148.8993 -91.6327 -128.9722 -5.0587 115.8112 92.3053 -152.4428 -31.1432 -0.0003 -179.9419 177.5639 64.7464 -59.5115 -179.9991 58.3294 -59.3237 -146.6396 93.0619 -31.2081 33.326 -86.9725 148.7576 0.0258 -179.9783 -179.9451 0.0507 179.9792 0.2805 -0.0496 -179.7483 0.0253 179.7156 0.0083 179.9731 179.9928 -0.0021 0.0092 179.9978 179.9275 -0.0155 -0.0005 -179.9891 -179.9956 -0.0536 0.049 179.991 36.9598 153.7609 -82.9833 -84.0149 32.7863 156.0421 161.8196 -81.3792 41.8765 -158.9742 80.9743 -41.9068 -37.0713 -157.1228 79.9961 77.7434 -42.3081 -165.1892 100.1037 -138.5601 -17.3861 -18.1067 103.2295 -135.5965 -139.9649 -18.6287 102.5453 -177.8827 -57.1066 61.7353 -60.4686 60.3075 179.1494 62.9493 -176.2747 -57.4327 -0.0375 179.9916 179.9583 -0.0125 -179.9419 0.1154 0.0211 -179.9215 -120.0684 59.9411 59.9899 -120.0006 179.997 -0.001 -0.0129 179.9892 -179.9776 0.2748 0.0317 -179.7159 -0.0052 -179.9974 179.9928 0.0006 -179.9914 0.9042 0.0106 -179.0937 -0.0321 -179.9548 179.7205 -0.2022 0.0047 -179.9855 179.9967 0.0065 -0.0146 179.9542 179.9935 -0.0378 -0.0081 -179.7547 179.138 -0.6086 0.0139 -179.9957 179.9368 -0.0728 0.0173 179.9192 -179.9519 -0.05 -0.0059 -179.9078 179.7406 -0.1612</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="157">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">360</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">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  </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= 40470 NPrTT= 207283 LenC2= 29708 LenP2D= 85681.</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= 448 RedAO= T EigKep= 4.16D-04 NBF= 448</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 448 1.00D-06 EigRej= -1.00D+00 NBFU= 448</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 70 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="174">0.00115 0.00168 0.00217 0.00316 0.00383 0.00409 0.00617 0.00666 0.00866 0.01202 0.01602 0.01619 0.01626 0.01893 0.01971 0.01984 0.02011 0.02029 0.02055 0.02065 0.02090 0.02093 0.02102 0.02104 0.02151 0.02165 0.02171 0.02173 0.02181 0.02201 0.02223 0.02269 0.02319 0.02346 0.02511 0.02695 0.03210 0.03438 0.03757 0.04018 0.04281 0.04598 0.04731 0.04814 0.05329 0.05395 0.05694 0.05838 0.06063 0.06315 0.06628 0.07031 0.07068 0.07608 0.08190 0.09623 0.10255 0.11012 0.11470 0.12401 0.12613 0.13471 0.13718 0.14220 0.14884 0.15502 0.15559 0.15910 0.15925 0.15981 0.15996 0.16000 0.16001 0.16003 0.16013 0.16020 0.16031 0.16086 0.16823 0.17003 0.17248 0.17564 0.18143 0.18881 0.20025 0.20770 0.21690 0.21798 0.22068 0.22396 0.22669 0.23188 0.23570 0.23700 0.24008 0.24352 0.24566 0.24912 0.24990 0.25074 0.25214 0.26155 0.27195 0.27897 0.28333 0.29188 0.30401 0.30815 0.32005 0.33658 0.33768 0.33993 0.34140 0.34200 0.34282 0.34397 0.34690 0.34812 0.35044 0.35063 0.35263 0.35272 0.35285 0.35309 0.35449 0.35711 0.35837 0.36388 0.36692 0.37784 0.39436 0.40691 0.41108 0.41532 0.41874 0.42580 0.43308 0.43873 0.44012 0.44704 0.45116 0.45287 0.45667 0.45781 0.45796 0.45809 0.45902 0.46188 0.46401 0.46645 0.47287 0.47821 0.48111 0.48815 0.49094 0.50644 0.50658 0.51157 0.51292 0.51442 0.52796 0.52893 0.54022 0.54513 0.55806 0.56673 0.60377 0.60753 0.65684 0.70017 0.76142 0.77023 0.88869 2.16585</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.54621060D-07.</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">0.00130775 0.00000279 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000064 0.00000010 0.00000010</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 R62 R63 R64 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="328">3.22268 3.25186 3.25611 2.97991 3.28334 3.21818 3.21863 2.98623 2.82573 2.76940 2.78180 2.65931 2.70514 1.94180 2.81863 2.36707 1.87192 1.89404 1.87517 2.77580 2.64233 2.66110 2.54271 2.65888 2.58929 2.58601 2.60501 2.57415 2.57970 1.92416 1.92425 2.94011 2.93282 2.08312 2.94594 2.10515 2.88904 2.09015 2.09848 2.08520 2.08375 2.68317 2.05255 2.69509 2.83295 2.74565 2.66931 2.74900 2.71447 2.06605 2.69273 2.06786 2.70769 2.71013 2.64132 2.06231 2.63673 2.06819 2.07213 2.63519 2.07184 2.70088 2.07022 2.06978 1.73367 1.76687 2.11127 1.81585 1.97549 2.01690 1.74592 1.68929 2.08639 1.85331 2.05183 1.98668 1.84146 2.03104 1.84061 2.17437 2.32131 2.00244 2.01034 2.00277 2.20141 2.22232 1.85756 1.81741 1.96406 2.07097 2.09268 2.07837 2.11213 1.94121 1.85619 1.89046 1.83856 1.94787 1.98797 1.96283 1.99820 1.96751 1.77733 1.87839 1.86586 1.86438 1.85229 1.91849 2.00512 1.90856 1.91278 1.87665 1.82962 1.93332 1.98466 1.92361 1.91374 1.81335 1.88776 1.92958 1.96138 1.93527 1.93261 2.25327 1.83781 2.19210 1.97219 2.11516 2.19565 1.93976 2.30794 2.03548 2.13035 1.93049 2.22103 2.12157 2.06892 2.09261 2.07263 2.07661 2.13394 2.05925 2.16431 2.05956 2.22715 2.02909 2.02695 2.11726 2.08049 2.08520 2.09537 2.08971 2.09811 2.10749 2.07334 2.10232 2.09259 2.08210 2.10849 2.10923 2.07209 2.10186 2.10822 2.06987 2.10509 2.11338 2.08454 2.08526 2.08799 2.10210 2.09310 2.24444 0.38641 -1.86878 -0.29003 1.52789 -2.55227 -2.72231 1.76818 -0.40851 1.53313 -2.86810 -0.73265 -2.62877 1.90632 -0.34093 -0.57337 1.21644 -2.78191 0.43009 2.57732 -1.63884 -2.80098 -0.68350 1.37936 1.67190 -2.61833 -0.47482 -0.03054 3.05969 -3.10531 1.16020 -0.97778 -2.46932 1.72647 -0.39220 2.73264 0.71531 -1.44157 -0.48415 -2.50148 1.62483 -0.05729 3.08245 -3.13656 0.00317 -3.08613 0.07492 -0.00783 -3.12997 0.00880 3.12988 -0.00659 3.13742 3.14006 0.00067 0.00011 3.14146 3.14110 -0.00131 0.00025 -3.14111 -3.14116 0.00128 0.00065 -3.14009 -0.52454 1.62253 -2.70189 -2.52847 -0.38140 1.57736 1.58887 -2.54725 -0.58848 -2.07158 2.16266 0.00382 -0.00957 -2.05852 2.06583 2.13073 0.08178 -2.07706 2.78055 -1.45779 0.70445 0.65777 2.70261 -1.41834 -1.31040 0.73444 2.89668 3.06579 -1.18083 0.99258 -1.16160 0.87496 3.04837 0.99499 3.03156 -1.07822 0.00207 -3.14152 -3.14130 -0.00171 3.14103 -0.00141 0.00195 -3.14049 2.97288 -0.18206 -0.22340 2.90484 3.12739 -0.02679 -0.00068 3.12834 -3.12027 0.04494 0.00820 -3.10978 -0.00648 3.13367 -3.13626 0.00388 -3.12985 0.02090 -0.00084 -3.13327 -0.00850 3.13447 3.10941 -0.03080 0.00636 -3.13631 -3.13377 0.00674 -0.00323 3.14007 3.13692 -0.00297 -0.00297 3.14026 3.12932 -0.01064 0.00110 -3.13940 3.14129 0.00079 -0.00056 -3.14096 3.13930 -0.00110 0.00371 -3.13907 -3.13952 0.00089</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="328">-0.00021 0.00026 -0.00005 -0.00012 -0.00027 0.00058 0.00008 -0.00016 -0.00017 -0.00005 0.00028 0.00016 -0.00009 -0.00017 -0.00014 0.00003 -0.00001 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00004 0.00005 0.00002 0.00008 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00009 0.00010 0.00006 0.00003 0.00000 0.00000 -0.00009 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00039 -0.00006 -0.00046 -0.00024 -0.00009 0.00046 -0.00014 0.00005 -0.00004 0.00009 0.00018 -0.00016 0.00023 -0.00004 0.00009 0.00034 0.00030 0.00027 -0.00043 -0.00023 -0.00018 0.00008 0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00018 -0.00005 0.00001 0.00007 0.00013 -0.00008 -0.00007 0.00005 0.00008 0.00002 0.00001 0.00006 0.00014 0.00003 -0.00023 -0.00006 0.00008 -0.00003 0.00008 0.00006 -0.00006 -0.00001 -0.00003 -0.00005 0.00003 0.00003 -0.00006 0.00017 -0.00012 -0.00005 0.00000 0.00006 -0.00003 0.00001 0.00002 -0.00001 0.00005 -0.00004 -0.00011 0.00003 0.00007 -0.00003 0.00010 -0.00007 -0.00003 0.00001 0.00002 -0.00001 0.00006 -0.00005 -0.00001 0.00001 0.00000 0.00007 -0.00014 0.00008 0.00002 0.00003 -0.00005 0.00002 -0.00004 0.00003 -0.00002 0.00005 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00005 0.00002 -0.00003 0.00001 0.00002 -0.00232 -0.00216 -0.00240 0.00280 0.00280 0.00314 -0.00256 -0.00290 -0.00289 -0.00232 -0.00224 -0.00241 -0.00024 -0.00027 -0.00028 -0.00214 -0.00225 -0.00205 -0.00059 -0.00076 -0.00056 0.00067 0.00063 0.00067 -0.00065 -0.00074 -0.00072 0.00009 -0.00011 -0.00098 -0.00097 -0.00097 0.00002 0.00010 0.00021 0.00218 0.00214 0.00223 0.00070 0.00065 0.00075 -0.00165 -0.00119 -0.00042 0.00004 0.00124 0.00123 -0.00002 -0.00003 -0.00001 0.00000 0.00004 0.00046 0.00046 -0.00009 0.00010 -0.00003 -0.00014 0.00001 -0.00006 0.00007 0.00017 0.00002 -0.00004 -0.00019 -0.00009 -0.00017 -0.00012 0.00011 0.00003 0.00008 -0.00010 -0.00018 -0.00013 0.00043 0.00035 0.00046 0.00035 0.00028 0.00039 0.00053 0.00046 0.00057 -0.00051 -0.00053 -0.00061 -0.00043 -0.00045 -0.00053 -0.00049 -0.00051 -0.00059 0.00152 0.00150 0.00143 0.00155 0.00153 0.00146 0.00136 0.00134 0.00127 -0.00005 -0.00040 0.00039 0.00004 -0.00044 -0.00029 0.00000 0.00015 0.00024 0.00054 0.00001 0.00031 0.00030 0.00032 0.00000 0.00002 -0.00027 -0.00056 0.00002 -0.00026 0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00008 -0.00002 -0.00007 -0.00006 -0.00002 0.00023 0.00027 -0.00004 -0.00006 -0.00005 -0.00006 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00006 0.00005 0.00007 0.00008 0.00003 0.00004 -0.00003 -0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="328">3.22247 3.25212 3.25606 2.97979 3.28307 3.21876 3.21871 2.98608 2.82556 2.76935 2.78208 2.65947 2.70505 1.94163 2.81848 2.36710 1.87191 1.89408 1.87518 2.77580 2.64231 2.66110 2.54273 2.65889 2.58924 2.58602 2.60500 2.57415 2.57970 1.92416 1.92425 2.94008 2.93284 2.08308 2.94599 2.10517 2.88912 2.09013 2.09849 2.08521 2.08374 2.68319 2.05255 2.69508 2.83285 2.74575 2.66937 2.74902 2.71447 2.06605 2.69264 2.06785 2.70765 2.71014 2.64133 2.06231 2.63677 2.06819 2.07214 2.63519 2.07184 2.70086 2.07023 2.06978 1.73406 1.76681 2.11080 1.81561 1.97540 2.01736 1.74579 1.68934 2.08636 1.85340 2.05201 1.98653 1.84169 2.03100 1.84070 2.17472 2.32161 2.00271 2.00991 2.00255 2.20123 2.22240 1.85759 1.81743 1.96403 2.07098 2.09269 2.07836 2.11214 1.94121 1.85601 1.89041 1.83857 1.94794 1.98809 1.96275 1.99813 1.96756 1.77741 1.87842 1.86587 1.86443 1.85243 1.91852 2.00488 1.90849 1.91286 1.87661 1.82970 1.93339 1.98460 1.92359 1.91371 1.81330 1.88779 1.92961 1.96132 1.93544 1.93249 2.25322 1.83781 2.19216 1.97216 2.11517 2.19567 1.93975 2.30799 2.03544 2.13024 1.93052 2.22110 2.12154 2.06902 2.09255 2.07261 2.07662 2.13396 2.05924 2.16437 2.05951 2.22714 2.02910 2.02695 2.11733 2.08034 2.08528 2.09539 2.08973 2.09806 2.10751 2.07329 2.10235 2.09258 2.08215 2.10846 2.10924 2.07211 2.10184 2.10823 2.06985 2.10511 2.11341 2.08449 2.08528 2.08796 2.10211 2.09312 2.24212 0.38425 -1.87117 -0.28723 1.53068 -2.54913 -2.72487 1.76528 -0.41141 1.53081 -2.87033 -0.73506 -2.62901 1.90605 -0.34121 -0.57551 1.21419 -2.78397 0.42950 2.57656 -1.63940 -2.80031 -0.68288 1.38002 1.67125 -2.61907 -0.47554 -0.03045 3.05957 -3.10628 1.15923 -0.97875 -2.46929 1.72657 -0.39199 2.73482 0.71745 -1.43934 -0.48345 -2.50082 1.62557 -0.05894 3.08126 -3.13699 0.00321 -3.08488 0.07615 -0.00785 -3.13000 0.00879 3.12988 -0.00655 3.13787 3.14052 0.00059 0.00020 3.14142 3.14096 -0.00131 0.00019 -3.14103 -3.14099 0.00130 0.00061 -3.14029 -0.52463 1.62236 -2.70201 -2.52837 -0.38138 1.57744 1.58877 -2.54743 -0.58861 -2.07115 2.16301 0.00428 -0.00922 -2.05824 2.06622 2.13126 0.08224 -2.07649 2.78004 -1.45832 0.70384 0.65734 2.70216 -1.41887 -1.31089 0.73393 2.89609 3.06732 -1.17933 0.99401 -1.16005 0.87649 3.04983 0.99636 3.03290 -1.07695 0.00201 3.14126 -3.14091 -0.00166 3.14059 -0.00170 0.00195 -3.14034 2.97312 -0.18152 -0.22339 2.90515 3.12769 -0.02647 -0.00068 3.12835 -3.12054 0.04438 0.00822 -3.11004 -0.00647 3.13368 -3.13627 0.00388 -3.12988 0.02082 -0.00085 -3.13334 -0.00856 3.13445 3.10964 -0.03054 0.00632 -3.13636 -3.13382 0.00668 -0.00320 3.14008 3.13695 -0.00296 -0.00296 3.14026 3.12938 -0.01059 0.00116 -3.13932 3.14132 0.00083 -0.00059 -3.14100 3.13929 -0.00112 0.00372 -3.13905 -3.13950 0.00092</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">0.000168 0.000023 0.006472 0.001306</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">-3.940034e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 7 9 11 12 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 23 23 24 25 26 27 28 28 30 30 31 32 32 33 33 34 34 35 35 36 37 37 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">6 8 9 10 8 11 12 13 21 22 19 27 20 46 23 27 53 59 60 22 24 25 25 26 24 31 29 31 29 50 51 20 21 40 22 41 23 42 43 44 45 26 47 29 28 30 32 33 34 48 35 49 36 37 38 52 36 54 55 39 56 39 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.7054 1.7208 1.7231 1.5769 1.7375 1.703 1.7032 1.5802 1.4953 1.4655 1.4721 1.4072 1.4315 1.0276 1.4916 1.2526 0.9906 1.0023 0.9923 1.4689 1.3983 1.4082 1.3455 1.407 1.3702 1.3685 1.3785 1.3622 1.3651 1.0182 1.0183 1.5558 1.552 1.1023 1.5589 1.114 1.5288 1.1061 1.1105 1.1034 1.1027 1.4199 1.0862 1.4262 1.4991 1.4529 1.4125 1.4547 1.4364 1.0933 1.4249 1.0943 1.4328 1.4341 1.3977 1.0913 1.3953 1.0944 1.0965 1.3945 1.0964 1.4292 1.0955 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="107">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">6 6 6 8 8 9 8 8 8 11 11 12 21 19 20 1 1 1 2 2 22 22 24 25 24 29 29 29 50 4 4 4 20 20 21 5 5 5 19 19 22 3 3 3 19 19 23 3 3 3 14 14 20 6 6 6 21 21 44 14 14 16 14 14 15 15 15 24 4 4 7 27 27 30 17 17 18 28 28 33 16 16 17 28 28 35 30 30 36 30 30 38 32 32 36 33 33 35 33 33 39 34 34 39 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 8 9 11 12 14 14 14 15 16 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">8 9 10 9 10 10 11 12 13 12 13 13 22 27 46 23 2 53 59 60 24 25 25 26 31 31 50 51 51 20 21 40 21 40 40 19 22 41 22 41 41 19 23 42 23 42 42 14 20 43 20 43 43 21 44 45 44 45 45 16 26 26 15 47 47 24 29 29 7 28 28 30 32 32 18 26 26 33 34 34 17 48 48 35 49 49 36 37 37 38 52 52 36 54 54 35 55 55 39 56 56 39 57 57 38 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="107">99.3319 101.2344 120.9667 104.0405 113.1875 115.5601 100.0341 96.7894 119.5416 106.1869 117.5611 113.8285 105.5079 116.3699 105.4595 124.5825 133.0014 114.7314 115.184 114.7505 126.1314 127.3296 106.4306 104.13 112.5323 118.6577 119.9019 119.082 121.0161 111.223 106.3518 108.3154 105.3419 111.6047 113.9022 112.4619 114.4884 112.7301 101.8335 107.624 106.9059 106.821 106.1284 109.9213 114.8848 109.3524 109.5941 107.524 104.8295 110.7713 113.7125 110.2145 109.6491 103.8972 108.1609 110.5565 112.3786 110.8827 110.7303 129.1029 105.2989 125.5981 112.9981 121.1897 125.8017 111.14 132.2354 116.6245 122.0601 110.6091 127.2555 121.557 118.5406 119.898 118.753 118.9811 122.2659 117.9865 124.0056 118.0042 127.6062 116.2581 116.1358 121.3102 119.203 119.4731 120.0558 119.7314 120.2128 120.7506 118.7934 120.454 119.8969 119.2954 120.8077 120.85 118.7221 120.4279 120.7922 118.5947 120.6131 121.088 119.4352 119.4767 119.633 120.4414 119.9256</array>
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                               delimiter="|"
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                               size="107">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="156">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="156">8 9 10 6 9 10 6 8 10 11 12 13 8 12 13 8 11 13 22 22 22 21 21 21 27 27 27 19 19 46 46 46 1 1 1 24 24 24 25 25 25 22 22 25 25 22 22 24 24 26 26 25 25 31 31 24 24 31 31 29 29 50 50 51 51 4 4 4 21 21 21 40 40 40 4 4 4 20 20 20 40 40 40 5 5 5 19 19 19 41 41 41 3 3 3 19 19 19 42 42 42 14 14 16 16 15 15 24 24 4 4 7 7 27 27 32 32 27 27 30 30 28 28 34 34 28 28 33 33 28 28 49 49 30 30 37 37 30 30 36 36 30 30 52 52 32 32 54 54 33 33 56 56 34 34 57</array>
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                        <array dataType="xsd:integer" dictRef="g:atom3" size="156">6 6 6 8 8 8 9 9 9 8 8 8 11 11 11 12 12 12 21 21 21 22 22 22 19 19 19 27 27 20 20 20 23 23 23 22 22 22 22 22 22 24 24 24 24 25 25 25 25 25 25 26 26 24 24 31 31 29 29 31 31 29 29 29 29 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 29 29 29 29 28 28 28 28 30 30 30 30 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 36 36 36 36 39 39 39 39 39 39 39</array>
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                               delimiter="|"
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                               size="156">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
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                  </module>
                  <module cmlx:templateRef="l103.catchall">
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                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
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               </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>
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                                 id="a1"
                                 x3="2.1747"
                                 y3="-3.1778"
                                 z3="0.6862">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="P"
                                 id="a2"
                                 x3="4.4346"
                                 y3="-2.1808"
                                 z3="-0.9116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a3"
                                 x3="-2.2858"
                                 y3="-1.6922"
                                 z3="-1.1391">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O"
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                                 x3="0.4640"
                                 y3="0.5744"
                                 z3="-0.6796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O"
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                                 x3="-1.6211"
                                 y3="1.2185"
                                 z3="-2.3135">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O"
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                                 x3="1.1823"
                                 y3="-2.1919"
                                 z3="-0.1275">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="3.5681"
                                 y3="-0.9583"
                                 z3="-1.5176">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.7778"
                                 y3="-1.4615"
                                 z3="-0.3725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.6569"
                                 y3="-3.3339"
                                 z3="-1.8450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-4.0540"
                                 y3="-0.4114"
                                 z3="-0.2076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="-5.1235"
                                 y3="-0.8175"
                                 z3="1.7057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="-5.7378"
                                 y3="0.9125"
                                 z3="-1.3535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="-7.7336"
                                 y3="1.1916"
                                 z3="0.0230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="-7.9251"
                                 y3="0.2492"
                                 z3="2.2143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.7776"
                                 y3="-0.0432"
                                 z3="-0.4160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.9573"
                                 y3="0.6829"
                                 z3="-1.0348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.8777"
                                 y3="-1.4199"
                                 z3="-1.0496">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.9885"
                                 y3="-0.4331"
                                 z3="-1.2112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.1938"
                                 y3="-2.5088"
                                 z3="-0.2424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.2685"
                                 y3="0.2044"
                                 z3="-0.3152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.0146"
                                 y3="-1.0117"
                                 z3="1.0230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-5.9160"
                                 y3="-0.0588"
                                 z3="0.8812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.9072"
                                 y3="1.4778"
                                 z3="0.2443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.1959"
                                 y3="2.0449"
                                 z3="-0.1423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.1958"
                                 y3="0.4655"
                                 z3="1.0324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.3448"
                                 y3="1.9168"
                                 z3="0.6552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.9823"
                                 y3="1.3674"
                                 z3="-1.0908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.2445"
                                 y3="2.7317"
                                 z3="-1.3558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.5601"
                                 y3="2.4932"
                                 z3="0.2155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.3142"
                                 y3="1.2292"
                                 z3="1.8795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="3.4397"
                                 y3="3.2982"
                                 z3="-1.7884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="4.5910"
                                 y3="3.1807"
                                 z3="-1.0088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="5.7092"
                                 y3="2.3652"
                                 z3="1.0128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="4.4653"
                                 y3="1.1119"
                                 z3="2.6590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="5.6606"
                                 y3="1.6789"
                                 z3="2.2265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.9526"
                                 y3="-0.1520"
                                 z3="0.6637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.2997"
                                 y3="1.5184"
                                 z3="-0.4158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.4565"
                                 y3="-1.4025"
                                 z3="-2.0634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.4786"
                                 y3="-0.3952"
                                 z3="-2.1909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.6365"
                                 y3="-2.5976"
                                 z3="0.7559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.3109"
                                 y3="-3.4786"
                                 z3="-0.7379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.4230"
                                 y3="1.6347"
                                 z3="-2.6734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.1583"
                                 y3="-1.5712"
                                 z3="1.3740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.4440"
                                 y3="1.9536"
                                 z3="-1.8781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.3569"
                                 y3="2.8377"
                                 z3="-1.9748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.5259"
                                 y3="-0.2923"
                                 z3="2.9691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-8.8532"
                                 y3="0.6407"
                                 z3="2.3003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.4097"
                                 y3="0.7572"
                                 z3="2.2534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.6411"
                                 y3="-5.3317"
                                 z3="0.1796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.4769"
                                 y3="3.8334"
                                 z3="-2.7328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.5143"
                                 y3="3.6315"
                                 z3="-1.3666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.6544"
                                 y3="2.7997"
                                 z3="0.6941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="4.4295"
                                 y3="0.5742"
                                 z3="3.6020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.5566"
                                 y3="1.5859"
                                 z3="2.8331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="3.8082"
                                 y3="-0.5939"
                                 z3="-2.3960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="6.4711"
                                 y3="-1.2051"
                                 z3="-1.0171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a46" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a9 a53" order="S"/>
                           <bond atomRefs2="a11 a59" order="S"/>
                           <bond atomRefs2="a12 a60" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a50" order="S"/>
                           <bond atomRefs2="a18 a51" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a49" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a54" order="S"/>
                           <bond atomRefs2="a36 a55" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a56" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a38 a57" order="S"/>
                           <bond atomRefs2="a39 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 21 N 5 O 11 P 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">560.1991220000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21N5O11P2/c22-18-15-19(24-9-23-18)26(10-25-15)20-16(27)17(14(35-20)8-34-39(32,33)37-38(29,30)31)36-21(28)13-7-3-5-11-4-1-2-6-12(11)13/h1-7,9-10,14,16-17,20,27,29-30,32H,8,22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:39,38,35,37,36,34,32,23,31,25,33,30,28,21,26,20,19,29,24,22,27,18,17,16,15,14,5,7,11,12,13,9,10,6,3,4,8,2,1/E:(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,18.3,19.3,21.3,23.2,24.2,25.2,28.1,31.1,33.1,38.4,39.4/rA:60P4P4OOOOO1OOO1OOO1NN2N2N2NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s2;s1;s1;s2;s2;s2;;;;;;s4;s5s19;s3s19;s3s14s20;s6s21;s14s16;s14s15;s15s24;s4s7;s27;s17s18s26;s28;s16s17;s28;s30;s30;s32;s33s35;s33;s34;s37s38;s19;s20;s21;s22;s23;s23;s5;s25;s31;s32;s18;s18;s34;s9;s35;s36;s37;s38;s39;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1510456 0.0464763 0.0409767</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="145">-18.81997 -18.81629 -18.81398 -18.80945 -18.78833 -18.77003 -18.75749 -18.75469 -14.07691 -14.02326 -14.01040 -14.00660 -14.00188 -10.03709 -10.02289 -9.99791 -9.98630 -9.98535 -9.98480 -9.98272 -9.97950 -9.97488 -9.96521 -9.93803 -9.92284 -9.92022 -9.91790 -9.91346 -9.91322 -9.91184 -9.90650 -9.90512 -9.90284 -9.90136 -6.53864 -6.53822 -4.75482 -4.75453 -4.75401 -4.75376 -4.75366 -4.75322 -1.08668 -1.05164 -1.04764 -1.02227 -1.00635 -0.99358 -0.98763 -0.98383 -0.97658 -0.96008 -0.93570 -0.92919 -0.92204 -0.87186 -0.84245 -0.81812 -0.80589 -0.77157 -0.75954 -0.74280 -0.72506 -0.72033 -0.69901 -0.68825 -0.67378 -0.66451 -0.63022 -0.62311 -0.61218 -0.60801 -0.59380 -0.57965 -0.56760 -0.56474 -0.56389 -0.55906 -0.55352 -0.55087 -0.53691 -0.52123 -0.51189 -0.50592 -0.48875 -0.48443 -0.47257 -0.47132 -0.46758 -0.46558 -0.45651 -0.44818 -0.44092 -0.43658 -0.43501 -0.43072 -0.42472 -0.42351 -0.41646 -0.41338 -0.41113 -0.40659 -0.40061 -0.38966 -0.38792 -0.38367 -0.37939 -0.37653 -0.37459 -0.37222 -0.36509 -0.36294 -0.36119 -0.35571 -0.35172 -0.34273 -0.33944 -0.33250 -0.33122 -0.32823 -0.32562 -0.32134 -0.30879 -0.30634 -0.30371 -0.30204 -0.29978 -0.29606 -0.27941 -0.27537 -0.27308 -0.27044 -0.26979 -0.26610 -0.26397 -0.26269 -0.25676 -0.25028 -0.24598 -0.23782 -0.23614 -0.23376 -0.21148 -0.20660 -0.19920</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="298">-0.08558 -0.07118 -0.06699 -0.05262 -0.04153 -0.04130 -0.02752 -0.01518 -0.00622 0.00415 0.00852 0.01783 0.02310 0.04341 0.04698 0.05232 0.05740 0.06321 0.06639 0.07106 0.07339 0.08174 0.09098 0.09431 0.09979 0.10456 0.10718 0.10829 0.11174 0.11389 0.11663 0.12245 0.12383 0.12551 0.12978 0.13320 0.13706 0.13891 0.14084 0.14278 0.14857 0.15026 0.15553 0.16044 0.17554 0.17788 0.17986 0.18814 0.19296 0.19579 0.20111 0.20571 0.20743 0.21738 0.21877 0.22203 0.22698 0.23490 0.23958 0.24228 0.24341 0.24929 0.25091 0.25429 0.26005 0.26127 0.26538 0.26742 0.27599 0.28026 0.28251 0.29150 0.29670 0.29767 0.30195 0.30829 0.31080 0.31833 0.32170 0.32607 0.33160 0.33700 0.33781 0.34035 0.34285 0.34529 0.35172 0.35472 0.35738 0.35928 0.36751 0.37045 0.37319 0.37353 0.38135 0.38875 0.39039 0.39252 0.39529 0.39784 0.39941 0.40162 0.41183 0.41417 0.41733 0.41812 0.42058 0.42521 0.42684 0.43000 0.43327 0.43987 0.44381 0.45568 0.45937 0.46115 0.46445 0.46691 0.47466 0.47699 0.48516 0.49054 0.49790 0.50225 0.50746 0.50887 0.51653 0.52515 0.53133 0.53901 0.54308 0.54796 0.55664 0.57349 0.57617 0.57965 0.58232 0.59329 0.59721 0.60115 0.60608 0.60758 0.61122 0.61594 0.61800 0.62729 0.63322 0.64074 0.64241 0.64858 0.65470 0.65709 0.65978 0.67018 0.67622 0.68335 0.69316 0.70335 0.70434 0.71100 0.71841 0.72703 0.74296 0.74573 0.74914 0.75998 0.77061 0.77259 0.77850 0.78357 0.78682 0.78875 0.79841 0.80069 0.80696 0.81243 0.81559 0.82405 0.83109 0.83276 0.83596 0.84627 0.85714 0.86063 0.86560 0.87844 0.88142 0.88701 0.90022 0.91102 0.92358 0.92896 0.92976 0.93940 0.95333 0.96036 0.96257 0.96984 0.98385 0.98592 0.99285 0.99603 1.00026 1.01615 1.02067 1.03133 1.03539 1.04825 1.05304 1.06217 1.06516 1.08039 1.09120 1.09353 1.10053 1.11993 1.12988 1.14647 1.15767 1.16976 1.18067 1.18557 1.20670 1.21338 1.24127 1.24824 1.26562 1.27443 1.28648 1.31185 1.32050 1.33458 1.36108 1.38083 1.39374 1.41162 1.42366 1.45256 1.46837 1.47350 1.47806 1.50923 1.52699 1.55682 1.61636 1.71276 1.75279 1.77425 1.79664 1.82902 1.87148 4.56203 4.59301 4.64184 4.65927 4.69340 4.72947 6.11811 6.22264 22.28047 22.34514 22.42034 22.46314 22.47919 22.49922 22.51432 22.53112 22.55862 22.58306 22.58830 22.59397 22.59964 22.62402 22.63945 22.67370 22.70623 22.73119 22.74697 22.78109 22.83087 31.44642 31.47714 31.52105 31.54144 31.56253 41.38160 41.39412 41.42462 41.46440 41.50432 41.51257 41.52973 41.54699 41.55461 41.56267 41.57144 166.46340 166.59158</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="448">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448</array>
                     <array dataType="xsd:string"
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">87.8454 62.0780 -9.5972 -36.1425 110.5504 76.7353 -75.1627 100.6302 -10.3127 -31.9465</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-22687.7243 -5726.9593 -2470.2427 1073.0623 -1423.0985 258.1629 -245.6653 -50.6515 11.7238 -5419.6822 -3943.4628 -1645.6143 -148.5252 145.8500 242.0907</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="2.193051"
                                 y3="-4.648513"
                                 z3="0.106721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="3.503431"
                                 y3="-2.380778"
                                 z3="-1.681721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.984722"
                                 y3="-1.865501"
                                 z3="-0.894135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.654063"
                                 y3="0.167961"
                                 z3="-0.092262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.617382"
                                 y3="1.371055"
                                 z3="0.818963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.170182"
                                 y3="-3.307832"
                                 z3="0.360864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.356751"
                                 y3="0.786457"
                                 z3="2.039491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.428669"
                                 y3="-3.885707"
                                 z3="-0.816624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.291798"
                                 y3="-5.542225"
                                 z3="-1.058593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.752068"
                                 y3="-5.484358"
                                 z3="1.321414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.015929"
                                 y3="-1.34474"
                                 z3="-0.431063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.893135"
                                 y3="-2.743594"
                                 z3="-2.597179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.267658"
                                 y3="-1.920332"
                                 z3="-2.55237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-3.888309"
                                 y3="-0.490168"
                                 z3="-0.600002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="-6.066126"
                                 y3="-1.100944"
                                 z3="-0.997679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="-4.302532"
                                 y3="1.572305"
                                 z3="0.750527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="-6.693797"
                                 y3="2.0192"
                                 z3="1.042747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="-8.37608"
                                 y3="0.632126"
                                 z3="0.137076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.335626"
                                 y3="-0.735513"
                                 z3="0.51702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.724356"
                                 y3="-0.045775"
                                 z3="0.644765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.545267"
                                 y3="-1.897236"
                                 z3="-0.490503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.421569"
                                 y3="-0.483238"
                                 z3="-0.679154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.294086"
                                 y3="-3.294338"
                                 z3="0.077198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.684508"
                                 y3="0.470975"
                                 z3="0.030394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.771822"
                                 y3="-1.404643"
                                 z3="-1.205107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.023673"
                                 y3="0.076481"
                                 z3="-0.228546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.477643"
                                 y3="0.88358"
                                 z3="0.796525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.506775"
                                 y3="1.671912"
                                 z3="0.043653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.050194"
                                 y3="0.904434"
                                 z3="0.314348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.346331"
                                 y3="2.655072"
                                 z3="0.706646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.370226"
                                 y3="2.288755"
                                 z3="1.218928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.663095"
                                 y3="1.430495"
                                 z3="-1.339297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.332148"
                                 y3="3.362925"
                                 z3="-0.0954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.252309"
                                 y3="2.981382"
                                 z3="2.102364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="3.640665"
                                 y3="2.127435"
                                 z3="-2.106801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="4.458987"
                                 y3="3.076775"
                                 z3="-1.493645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="5.173897"
                                 y3="4.348274"
                                 z3="0.518842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="4.086377"
                                 y3="3.950151"
                                 z3="2.667567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="5.056982"
                                 y3="4.640279"
                                 z3="1.877388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.048621"
                                 y3="-1.05914"
                                 z3="1.498231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.27191"
                                 y3="-0.541834"
                                 z3="1.478491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.09798"
                                 y3="-1.73535"
                                 z3="-1.375598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.085319"
                                 y3="0.17006"
                                 z3="-1.511789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.829925"
                                 y3="-3.464584"
                                 z3="1.026658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.552527"
                                 y3="-4.071094"
                                 z3="-0.661547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.582376"
                                 y3="1.707484"
                                 z3="0.926068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.401286"
                                 y3="-2.263778"
                                 z3="-1.756775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.13431"
                                 y3="3.182181"
                                 z3="1.80327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.004598"
                                 y3="0.709471"
                                 z3="-1.833185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.658998"
                                 y3="-0.186917"
                                 z3="-0.397623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-9.068608"
                                 y3="1.257157"
                                 z3="0.545257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.52253"
                                 y3="2.452568"
                                 z3="2.717811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.493259"
                                 y3="-6.511777"
                                 z3="-1.0836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.737948"
                                 y3="1.909616"
                                 z3="-3.174924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.212697"
                                 y3="3.619662"
                                 z3="-2.076366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.911439"
                                 y3="4.869457"
                                 z3="-0.10279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.995386"
                                 y3="4.182967"
                                 z3="3.734182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="5.702428"
                                 y3="5.394333"
                                 z3="2.34047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="3.712368"
                                 y3="-0.393157"
                                 z3="-0.514204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="5.554237"
                                 y3="-3.323019"
                                 z3="-2.136898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a46" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a9 a53" order="S"/>
                           <bond atomRefs2="a11 a59" order="S"/>
                           <bond atomRefs2="a12 a60" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a51" order="S"/>
                           <bond atomRefs2="a18 a50" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a49" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a54" order="S"/>
                           <bond atomRefs2="a36 a55" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a56" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a38 a57" order="S"/>
                           <bond atomRefs2="a39 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 21 N 5 O 11 P 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">560.1991220000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21N5O11P2/c22-18-15-19(24-9-23-18)26(10-25-15)20-16(27)17(14(35-20)8-34-39(32,33)37-38(29,30)31)36-21(28)13-7-3-5-11-4-1-2-6-12(11)13/h1-7,9-10,14,16-17,20,27,29-30,32H,8,22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:39,38,35,37,36,34,32,23,31,25,33,30,28,21,26,20,19,29,24,22,27,18,17,16,15,14,5,7,11,12,13,9,10,6,3,4,8,2,1/E:(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,18.3,19.3,21.3,23.2,24.2,25.2,28.1,31.1,33.1,38.4,39.4/rA:60P4P4OOOOO1OOO1OOO1NN2N2N2NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s2;s1;s1;s2;s2;s2;;;;;;s4;s5s19;s3s19;s3s14s20;s6s21;s14s16;s14s15;s15s24;s4s7;s27;s17s18s26;s28;s16s17;s28;s30;s30;s32;s33s35;s33;s34;s37s38;s19;s20;s21;s22;s23;s23;s5;s25;s31;s32;s18;s18;s34;s9;s35;s36;s37;s38;s39;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0979868 0.0537024 0.0385735</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= 391 394 397 397 397 MxSgAt= 60 MxSgA2= 60.</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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= 40470 NPrTT= 207283 LenC2= 29092 LenP2D= 83442.</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= 448 RedAO= T EigKep= 3.88D-04 NBF= 448</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 448 1.00D-06 EigRej= -1.00D+00 NBFU= 448</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= 404 404 404 404 404 MxSgAt= 60 MxSgA2= 60.</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">-2592.92983813419</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2592.56913772787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.360700406321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2593.42923766076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.860099932888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2593.79200984467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.362772183906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2593.97087656241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.178866717747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2593.98306164051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012185078096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2593.98826155157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005199911062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2593.98913282669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000871275116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2593.98922172950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088902812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2593.98923052067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008791169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2593.98952999111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000299470443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2593.98958753054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057539427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2593.98956958952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017941018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2593.98958951051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019920993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2593.98959031980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000809283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2593.98959032654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2593.98959032708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2593.98959032726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2593.98959032728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-2593.98959033</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.587127928265e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.629273803877e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.013800131684e+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=      626158 IEndB=      626158 NGot=   402653184 MDV=   402244819</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402244819 LenY=   402043667</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">1.14601317e+00 3.65323752e-01 -1.23883699e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">15 15 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007500524 -0.003966650 0.009607327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013009268 0.015975351 -0.004063891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011415340 -0.016994467 0.008933013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011094047 -0.003856455 -0.019160889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024609869 -0.001213247 -0.016718278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008264625 0.033659648 -0.029110197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021475970 0.001100309 0.024839875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018593408 0.022514276 0.023041466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004262839 -0.039362219 -0.033574226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015769489 -0.009288269 0.080003031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033365955 0.039742747 -0.013323148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040895475 0.020618508 0.029938920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014571304 -0.068245339 -0.054691447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030035719 -0.007883931 -0.018433285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010636114 -0.012356990 0.036824888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003212690 0.006843364 -0.014900344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011517493 0.005105354 0.000819111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012717624 0.007329487 -0.028208890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013633306 -0.009628192 0.004159240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011593028 0.014979010 0.007904974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029223641 -0.004556683 -0.009800122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022804627 -0.000332390 -0.001561484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031574658 -0.015009022 -0.001216905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005329576 0.005169568 -0.018573371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021657248 -0.013513122 0.013957980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005148706 -0.002719546 0.010197310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014628125 0.007827233 0.004085067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006413984 0.006448800 -0.026462874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033899877 -0.004177871 0.042394939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009230072 -0.003990274 0.010314838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009822819 0.010514123 -0.013179544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015748656 -0.007492725 0.001059407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008553112 0.004982512 -0.003150727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004994502 -0.013963908 0.022411656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021705614 0.009907721 -0.005669608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001380818 0.009782657 -0.020595045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017252087 -0.004241283 0.014912456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021267329 -0.008878411 0.005202346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021517513 0.011457107 -0.008911125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000374169 0.004554423 0.006383069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006725185 -0.000394987 0.010768021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005573998 0.002451818 -0.004658703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003307941 0.006589518 -0.005490397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005908195 0.001478753 0.007734614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002457863 -0.005958703 -0.005144268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011278222 0.008958898 -0.008973942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001934078 -0.003041083 0.000165337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003703322 0.003814168 -0.004640291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005728495 -0.002410015 -0.001415559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004680241 -0.003509961 0.002836538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005386169 0.002900892 -0.000816200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006460686 0.000346308 -0.001253027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001076470 -0.004539696 -0.001091600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000041303 0.003631234 -0.005121672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006183560 0.001829453 0.000409453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003744378 0.003454891 -0.003950366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000884364 -0.003342168 0.004899412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005601705 -0.000362435 0.003315660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003947001 0.002357387 -0.003497949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003922037 -0.001095475 0.000239429</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.080003031</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016555216</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">-2594.10406986861</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2594.10409422242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024353819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2594.10409249719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001725230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2594.10409456170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002064504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2594.10409462188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2594.10409464691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2594.10409464877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2594.10409464906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2594.10409464901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000053</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">-2594.10409465</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.583488278321e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.600436396238e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.872539491305e+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=      626158 IEndB=      626158 NGot=   402653184 MDV=   402244819</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402244819 LenY=   402043667</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="448">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448</array>
                     <array dataType="xsd:string" dictRef="x:label" size="448">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 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="448">-76.560601 -76.558014 -18.830657 -18.828880 -18.826266 -18.818816 -18.814197 -18.809283 -18.801545 -18.781522 -18.778131 -18.763378 -18.742818 -14.087107 -14.041130 -14.030466 -14.020129 -14.014248 -10.035605 -10.014276 -10.013253 -9.997665 -9.984650 -9.984326 -9.982569 -9.977386 -9.976493 -9.971698 -9.954535 -9.943251 -9.936646 -9.933048 -9.928037 -9.926484 -9.923897 -9.917882 -9.917488 -9.915363 -9.907232 -6.527903 -6.525277 -4.744572 -4.744128 -4.743765 -4.742137 -4.741377 -4.741113 -1.027007 -1.014698 -1.005241 -0.993124 -0.968620 -0.964424 -0.960349 -0.951436 -0.937740 -0.923031 -0.920595 -0.916011 -0.909856 -0.880515 -0.841667 -0.811880 -0.811129 -0.763524 -0.743829 -0.726052 -0.719363 -0.712856 -0.686493 -0.675493 -0.666275 -0.640850 -0.628440 -0.614952 -0.604009 -0.594299 -0.583404 -0.572502 -0.564779 -0.558789 -0.546423 -0.535890 -0.533535 -0.525553 -0.521673 -0.512004 -0.498168 -0.488489 -0.483635 -0.479942 -0.476010 -0.471340 -0.457522 -0.455878 -0.444846 -0.440353 -0.432189 -0.430496 -0.426060 -0.422266 -0.417938 -0.415731 -0.411403 -0.408775 -0.402504 -0.400409 -0.394151 -0.385415 -0.384067 -0.379861 -0.376009 -0.372671 -0.368650 -0.367569 -0.363032 -0.355209 -0.350433 -0.347305 -0.343367 -0.340701 -0.335518 -0.333142 -0.329726 -0.319980 -0.316269 -0.312999 -0.310851 -0.307718 -0.305276 -0.299376 -0.296019 -0.291836 -0.279075 -0.273974 -0.273485 -0.271864 -0.270883 -0.269234 -0.266991 -0.260151 -0.257444 -0.247245 -0.243741 -0.238327 -0.229502 -0.223608 -0.216035 -0.212485 -0.210686 -0.111392 -0.106432 -0.080001 -0.069283 -0.058217 -0.055903 -0.048488 -0.029188 -0.025588 -0.020358 -0.002660 0.000932 0.016687 0.025828 0.031780 0.040421 0.044005 0.049798 0.058071 0.065870 0.068438 0.073711 0.080829 0.082776 0.088239 0.091322 0.094873 0.098608 0.101143 0.103280 0.109385 0.115668 0.118471 0.120256 0.123475 0.125910 0.128456 0.132581 0.139059 0.142968 0.148965 0.152282 0.154057 0.161535 0.164663 0.172641 0.177359 0.183138 0.185813 0.189749 0.195097 0.196867 0.205824 0.208872 0.215733 0.218237 0.223299 0.226952 0.229200 0.232373 0.233903 0.238346 0.243609 0.248586 0.254391 0.258641 0.260411 0.265876 0.272133 0.276787 0.279782 0.284105 0.285984 0.293373 0.297775 0.300233 0.304094 0.309131 0.316349 0.318412 0.320078 0.322520 0.326261 0.329695 0.333350 0.338445 0.342860 0.347920 0.352897 0.356602 0.358162 0.361247 0.364317 0.369451 0.373326 0.374500 0.375034 0.378775 0.382928 0.385198 0.388590 0.389260 0.390711 0.395113 0.398022 0.403153 0.404207 0.416078 0.419775 0.424773 0.428094 0.429753 0.432326 0.435629 0.440524 0.445214 0.449452 0.457265 0.462349 0.468505 0.474047 0.484844 0.488027 0.495330 0.499328 0.503196 0.505218 0.514018 0.521196 0.535069 0.539128 0.550293 0.552020 0.560229 0.567048 0.570189 0.579267 0.583406 0.586767 0.589866 0.593443 0.599190 0.607192 0.610888 0.612213 0.617106 0.620568 0.625347 0.628633 0.631017 0.640121 0.644743 0.657082 0.673662 0.674585 0.678926 0.688380 0.695348 0.702357 0.709745 0.714205 0.717828 0.727459 0.731289 0.737084 0.743564 0.755326 0.762719 0.771097 0.773580 0.779554 0.784807 0.794307 0.798355 0.807336 0.811250 0.814681 0.824093 0.832674 0.840513 0.841007 0.859614 0.861572 0.867771 0.879403 0.889989 0.898258 0.900552 0.910221 0.925671 0.927941 0.939116 0.945259 0.954654 0.963186 0.970520 0.979212 0.983463 0.992863 0.998976 1.012714 1.020796 1.024441 1.025511 1.040974 1.048140 1.052894 1.065939 1.073342 1.083453 1.086969 1.096726 1.110185 1.124302 1.128893 1.146277 1.148976 1.166404 1.170558 1.195601 1.205430 1.210927 1.230644 1.235203 1.240448 1.245639 1.251916 1.282802 1.291252 1.315108 1.337573 1.350767 1.358938 1.367227 1.374828 1.434386 1.444958 1.455098 1.459660 1.467822 1.472059 1.509069 1.530948 1.545118 1.577673 1.676013 1.746741 1.757687 1.782396 1.804634 1.868923 4.541286 4.578248 4.600064 4.618840 4.658442 4.694830 6.048928 6.168756 22.274448 22.331121 22.435298 22.448682 22.465119 22.486454 22.505141 22.519935 22.547150 22.562459 22.566181 22.587583 22.614479 22.617859 22.650045 22.664431 22.686592 22.693941 22.726021 22.756953 22.780018 31.433499 31.465701 31.504667 31.529009 31.545879 41.353160 41.370739 41.394989 41.444877 41.446340 41.489146 41.528739 41.537369 41.552217 41.566496 41.587853 166.373330 166.511153</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="448">106.134027 106.134131 29.117038 29.117726 29.117708 29.117382 29.116703 29.114909 29.116849 29.118327 29.118610 29.116450 29.116926 22.044071 22.045735 22.045830 22.047181 22.046206 15.955648 15.958605 15.956504 15.953106 15.955383 15.958271 15.956260 15.956828 15.957032 15.957828 15.950967 15.953193 15.953794 15.953337 15.954031 15.953250 15.955004 15.954054 15.955586 15.955401 15.953603 15.612078 15.612100 14.679486 14.680640 14.674759 14.678410 14.679817 14.676723 2.481305 2.434855 2.558196 2.141974 2.396430 2.356997 2.762395 2.813010 2.748481 2.228962 2.199545 2.863146 2.895854 1.973473 2.086704 2.129324 1.496865 1.533569 1.770336 1.715673 1.841091 1.788779 1.651493 1.810062 1.892875 2.229008 1.752940 1.727996 1.729429 2.126037 1.789521 1.593195 1.536888 1.572517 1.642951 1.443674 1.978695 1.765461 1.831412 1.746615 1.587999 1.524746 1.524502 1.480798 1.720451 1.380615 1.359598 1.449999 1.562491 1.464802 1.363046 2.174911 2.000179 1.773808 1.853284 1.599094 1.829035 1.605228 1.551467 1.597768 1.620469 1.420946 1.616851 2.031996 1.425638 2.221138 1.429999 1.536960 2.128786 1.602999 1.491854 2.278746 1.528178 1.425117 1.958287 2.308398 2.144092 2.245424 1.932444 2.219143 1.537641 1.766937 1.130489 2.069437 2.380184 2.148960 2.285583 2.138617 2.285608 2.013619 2.191428 1.341027 2.323449 2.127502 1.750170 1.987391 2.179937 1.215000 2.438444 2.046761 1.685007 1.441614 2.112814 3.450567 1.683271 1.779780 3.325634 1.543491 1.900584 1.693941 2.365043 2.281810 2.641615 2.518147 1.810865 2.375027 2.372935 2.098314 1.919348 1.918997 1.580700 2.086358 2.119416 2.366903 1.868673 2.241854 2.042343 1.643329 1.847908 1.626005 1.900438 1.384069 1.465009 1.722199 1.716775 1.852348 1.758427 1.515911 1.791870 1.336022 1.902175 2.093991 1.286237 1.888953 1.718313 1.589491 1.682815 1.897596 2.182894 1.799631 1.575343 1.712491 1.997167 1.581113 1.974981 1.668831 1.689620 1.673197 1.572541 1.559894 1.529532 1.797147 1.301139 1.613168 1.649562 1.763055 1.554072 1.612251 1.405244 1.589418 1.706278 1.705425 1.762077 1.588963 1.766496 1.403668 1.470836 1.800962 1.865436 2.127518 1.963532 2.009143 1.644588 1.679585 1.898277 2.202593 1.777771 1.974179 1.797706 1.991101 1.891192 1.879245 2.052612 1.978556 2.109847 2.010024 2.144301 1.593586 2.062774 2.043773 1.887494 2.098353 1.783049 2.165200 2.231666 1.871357 1.866924 2.121953 1.979410 2.105652 2.126257 2.138116 2.392465 2.186097 1.961843 2.394296 2.479682 2.646643 2.095590 2.321175 1.996314 1.895093 2.246517 2.099454 2.389969 2.301029 2.254565 2.088115 2.207538 2.447743 2.562215 2.433511 2.717048 1.934837 2.382721 2.455287 2.314229 2.612023 2.100818 2.267736 2.408726 2.555337 2.490033 2.479178 2.401527 2.507587 2.319537 2.618562 2.432947 2.356513 2.404815 2.811740 2.314761 2.200301 2.742808 2.273862 2.367462 2.064211 2.344757 2.737542 2.271580 2.662164 2.468518 2.612617 2.713724 2.540857 2.519724 2.560323 2.454115 2.391691 2.702425 2.269005 2.658256 2.676287 2.614913 2.814867 2.662473 2.755199 2.962056 2.706038 2.662174 2.784020 2.620343 2.599694 2.766142 2.768833 2.719662 2.838524 2.876560 2.624311 2.896223 2.760370 2.895210 2.748465 2.869506 2.965313 2.870693 2.929168 2.863806 3.036705 2.923168 2.954877 2.868628 2.852267 2.851126 2.794611 2.958172 3.004939 2.947095 2.979185 3.015805 2.927814 2.972339 2.956756 2.809337 2.869885 2.827721 2.670483 2.880768 2.841331 2.969569 2.711742 2.933598 3.052100 3.052416 3.101269 3.167887 3.172347 3.276363 2.949994 3.456698 3.364528 4.050448 3.449324 4.000500 3.674180 3.340444 3.426814 3.809384 3.890585 4.150750 4.049770 3.291366 3.703271 3.472201 4.368489 4.270308 4.591960 5.032406 5.118662 5.335878 5.176253 5.325025 5.228143 11.460467 11.469437 11.461248 11.477414 11.500637 11.528273 25.347776 25.379686 57.409624 57.407588 57.409120 57.403960 57.406380 57.397721 57.403936 57.406135 57.401122 57.402734 57.399975 57.406334 57.405471 57.393082 57.378604 57.401976 57.402063 57.395327 57.399782 57.390399 57.376437 80.071406 80.073133 80.071194 80.069964 80.069203 105.857295 105.855722 105.853218 105.851351 105.850413 105.847621 105.844924 105.843816 105.843289 105.839478 105.843618 431.249303 431.402109</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.583488278321D+03</scalar>
               </module>
            </module>
         </module>
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">P P O O O O O O O O O O O N N N N N C C C C C C 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</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">60  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="448">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="448">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  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|39  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|60  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="448">0.74226 1.22732 0.95382 1.02788 1.05588 0.16967 1.82836 1.82926 1.83009 0.16595 0.16549 0.16515 0.53687 0.54917 0.56232 0.26637 0.23925 0.20398 0.74225 1.22734 0.95349 1.02845 1.05680 0.17629 1.83115 1.82829 1.82842 0.16471 0.16605 0.16590 0.57687 0.53395 0.53970 0.20068 0.27276 0.23624 1.13241 0.85928 0.94486 0.93877 1.02040 1.04694 1.33480 0.26850 0.29338 0.45972 1.13237 0.85928 0.94487 0.91909 1.09732 1.14040 1.18676 0.30539 0.33983 0.37085 1.13231 0.85945 0.94127 0.91695 1.15998 0.96304 1.32824 0.36765 0.24676 0.50942 1.13239 0.85944 0.93296 0.95876 0.99820 1.11019 1.30428 0.29250 0.44549 0.51853 1.13252 0.85914 0.97444 0.86907 1.19946 1.12722 1.05168 0.41495 0.40398 0.21203 1.13240 0.85946 0.92505 0.97915 1.15756 1.08242 1.17829 0.50798 0.46504 0.51031 1.13236 0.85952 0.93804 0.95084 1.21320 1.03723 1.18920 0.53173 0.30700 0.51176 1.13278 0.85896 0.97653 0.99709 1.16165 1.11013 1.02791 0.46152 0.44041 0.38318 1.13237 0.85945 0.94053 0.95304 1.25686 1.03981 1.14110 0.53943 0.30455 0.48375 1.13237 0.85948 0.94119 0.95202 1.04786 1.22826 1.16222 0.35005 0.49030 0.48966 1.13274 0.85902 0.96852 1.01137 1.02584 1.16747 1.11665 0.39085 0.48128 0.44513 1.15921 0.83096 0.83133 0.70294 0.97917 1.02755 1.08345 0.08792 0.18843 0.30881 1.15984 0.83025 0.88842 0.78213 1.05264 0.94131 0.90565 0.13637 0.15137 0.23438 1.15964 0.83046 0.86824 0.76880 1.10557 0.92852 0.92887 0.28792 0.07690 0.23191 1.15971 0.83040 0.88430 0.72871 1.03178 0.97839 0.93091 0.08902 0.17341 0.25372 1.15906 0.83134 0.82192 0.74014 0.96256 1.06067 1.13215 0.18239 0.29298 0.42085 1.17441 0.81391 0.74214 0.60569 0.81305 0.81602 0.92951 0.02715 0.04836 0.11975 1.17440 0.81401 0.73888 0.56328 0.89191 0.77785 0.89429 0.10734 0.04960 0.13020 1.17444 0.81385 0.74493 0.58509 0.73046 0.89520 0.92536 0.03739 -0.01112 0.15421 1.17448 0.81398 0.75352 0.56792 0.77269 0.78166 0.97011 0.02046 0.06050 0.11494 1.17446 0.81406 0.75135 0.66373 0.65066 0.94363 0.97712 0.03751 0.13346 0.20429 1.17426 0.81408 0.76597 0.25242 0.89656 0.85523 0.84677 0.02219 0.02448 0.12122 1.17444 0.81416 0.78241 0.44488 0.83265 0.88786 0.83754 0.09451 0.14900 0.17893 1.17419 0.81399 0.75260 0.38380 0.91330 0.86317 0.87010 0.05005 0.09733 0.17913 1.17460 0.81373 0.79999 0.26434 0.81140 0.78703 0.84943 0.07413 0.12736 0.07855 1.17432 0.81377 0.74413 0.51267 0.84361 0.84624 0.91766 0.08176 0.07822 -0.08194 1.17442 0.81407 0.77936 0.24667 0.87623 0.86261 0.80853 0.02276 0.10016 0.14377 1.17436 0.81374 0.75091 0.49928 0.84086 0.83409 0.92109 -0.00731 0.05075 -0.09218 1.17446 0.81420 0.78243 0.46498 0.84493 0.89761 0.81385 0.18127 0.16874 0.18695 1.17438 0.81389 0.75124 0.59901 0.85474 0.84776 0.91009 0.16922 0.24779 0.06763 1.17436 0.81379 0.75480 0.46552 0.84824 0.84418 0.91270 -0.06054 0.00964 -0.14449 1.17437 0.81396 0.75434 0.57365 0.86312 0.84356 0.90853 0.18732 0.14537 0.09816 1.17438 0.81411 0.75221 0.53686 0.84417 0.83266 0.93833 0.08784 0.09418 0.17087 1.17441 0.81396 0.75711 0.57032 0.85180 0.83587 0.91427 0.20733 0.21244 0.09394 1.17438 0.81399 0.75289 0.55624 0.84981 0.83703 0.92739 0.19092 0.17186 0.14946 1.17442 0.81409 0.75576 0.53855 0.83511 0.83136 0.93458 0.09109 0.11191 0.15568 1.17441 0.81413 0.75524 0.53989 0.84566 0.84299 0.91617 0.15408 0.19015 0.00975 0.50839 0.21388 0.51125 0.27007 0.50571 0.17872 0.50939 0.22743 0.51349 0.24957 0.50761 0.21577 0.44525 0.15486 0.50780 0.20044 0.51461 0.23128 0.50702 0.15313 0.48556 0.16473 0.48564 0.17577 0.50738 0.18823 0.46436 0.12652 0.51413 0.23850 0.51492 0.23894 0.51560 0.24455 0.51530 0.25109 0.51558 0.25134 0.45248 0.12946 0.46397 0.12278</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="60">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">P P O O O O O O O O O O O N N N N N C C C C C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">1.480912 1.470662 -0.299065 -0.296176 -0.425071 -0.552735 -0.244478 -0.797661 -0.670880 -0.550152 -0.650878 -0.653390 -0.598874 -0.199750 -0.082358 -0.186839 -0.060351 -0.604071 -0.089989 -0.141747 -0.049831 -0.030259 -0.350268 0.226812 -0.196370 -0.097666 0.219452 0.069554 0.171399 0.214406 -0.329413 -0.435772 0.381802 -0.362376 -0.245611 -0.431462 -0.423969 -0.242564 -0.242483 0.277733 0.218673 0.315576 0.263184 0.236936 0.276628 0.399883 0.291756 0.254105 0.339857 0.349714 0.338592 0.304391 0.409128 0.247368 0.246138 0.239843 0.233614 0.233082 0.418062 0.413246</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">-7.38196998e-01 -1.86787961e-02 -7.70752586e-01</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">-1.8763 -0.0475 -1.9591</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7131</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-192.2609 -217.7984 -250.1150</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">19.0819 -8.9063 8.5752</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">27.7972 2.2597 -30.0569 19.0819 -8.9063 8.5752</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-394.1352 84.2499 95.7585 49.1450 164.2394 -23.0897 -50.9553 132.1177 -45.1665 58.1248</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16986.6791 -9547.1314 -2562.7532 221.0044 112.8133 397.6299 -239.0987 502.6555 -988.1558 -5106.8454 -4207.4998 -2219.1224 -168.4852 -101.0430 289.4901</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">-2594.1040946</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.805E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.215E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">20.6665356,1.6800642,-22.3465998,14.1868887,-6.6216119,6.3754765</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H21N5O11P2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.738197 -0.0186788 -0.7707526</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="2.19305111"
                        y3="-4.64851321"
                        z3="0.10672102">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000717 -0.000009943 0.000037361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000125557 -0.000139471 -0.000045981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000037344 -0.000005487 0.000004655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000062919 0.000043526 0.000011480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000026392 0.000002150 0.000008136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000045238 -0.000066497 -0.000023223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001001 -0.000002499 0.000046061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000046734 0.000087200 -0.000083167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000021537 0.000019753 0.000037644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000006138 0.000057854 -0.000015455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000048431 0.000117799 0.000141321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000049702 -0.000015112 -0.000092268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000065660 -0.000017179 0.000022316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000031846 -0.000007517 0.000032440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000896 -0.000003379 -0.000017311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000009700 -0.000024264 -0.000004214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006187 -0.000007477 -0.000001405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002635 -0.000000797 -0.000007345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000067062 -0.000035575 0.000048289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006591 -0.000004542 -0.000009657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000035910 -0.000005731 -0.000039535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000050425 0.000027409 -0.000016516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000120611 0.000022901 0.000009148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000010112 0.000034189 -0.000010090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002956 -0.000022152 0.000000452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000008525 0.000003567 -0.000017582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001823 0.000011222 -0.000077270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006107 -0.000005510 0.000020790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001364 -0.000007356 -0.000004811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000009906 -0.000010901 0.000001227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000006054 0.000001966 -0.000008447</array>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H21N5O11P2/c22-18-15-19(24-9-23-18)26(10-25-15)20-16(27)17(14(35-20)8-34-39(32,33)37-38(29,30)31)36-21(28)13-7-3-5-11-4-1-2-6-12(11)13/h1-7,9-10,14,16-17,20,27,29-30,32H,8,22H2">
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               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
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               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000130410</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Jul-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>
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            </parameterList>
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         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H21N5O11P2)]</scalar>
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               <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>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
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            </parameterList>
            <molecule cmlx:templateRef="mol"
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                      id="zmat"
                      spinMultiplicity="1">
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                        x3="1.2918"
                        y3="-5.54223"
                        z3="-1.05859"/>
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                        id="a10"
                        x3="2.75207"
                        y3="-5.48436"
                        z3="1.32141"/>
                  <atom elementType="O"
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                        x3="4.01593"
                        y3="-1.34474"
                        z3="-0.43106"/>
                  <atom elementType="O"
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                        x3="4.89314"
                        y3="-2.74359"
                        z3="-2.59718"/>
                  <atom elementType="O"
                        id="a13"
                        x3="2.26766"
                        y3="-1.92033"
                        z3="-2.55237"/>
                  <atom elementType="N"
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                        x3="-3.88831"
                        y3="-0.49017"
                        z3="-0.6000"/>
                  <atom elementType="N"
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                        x3="-6.06613"
                        y3="-1.10094"
                        z3="-0.99768"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-4.30253"
                        y3="1.57231"
                        z3="0.75053"/>
                  <atom elementType="N"
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                        x3="-6.6938"
                        y3="2.0192"
                        z3="1.04275"/>
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                        x3="-8.37608"
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                        y3="-0.73551"
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                        y3="-0.04578"
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                        y3="-0.48324"
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                        y3="0.88358"
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                        z3="-0.0954"/>
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                        z3="-1.75678"/>
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                        x3="-5.13431"
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                        z3="1.80327"/>
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                        y3="2.45257"
                        z3="2.71781"/>
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                        y3="-6.51178"
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                        z3="-3.17492"/>
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                        z3="-2.07637"/>
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                        z3="-0.10279"/>
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                        x3="3.99539"
                        y3="4.18297"
                        z3="3.73418"/>
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                        id="a58"
                        x3="5.70243"
                        y3="5.39433"
                        z3="2.34047"/>
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                        id="a59"
                        x3="3.71237"
                        y3="-0.39316"
                        z3="-0.5142"/>
                  <atom elementType="H"
                        id="a60"
                        x3="5.55424"
                        y3="-3.32302"
                        z3="-2.1369"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a46" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a9 a53" order="S"/>
                  <bond atomRefs2="a11 a59" order="S"/>
                  <bond atomRefs2="a12 a60" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a54" order="S"/>
                  <bond atomRefs2="a36 a55" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a56" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a39 a58" order="S"/>
               </bondArray>
               <formula concise="C 21 H 21 N 5 O 11 P 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">560.1991220000001</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/C21H21N5O11P2/c22-18-15-19(24-9-23-18)26(10-25-15)20-16(27)17(14(35-20)8-34-39(32,33)37-38(29,30)31)36-21(28)13-7-3-5-11-4-1-2-6-12(11)13/h1-7,9-10,14,16-17,20,27,29-30,32H,8,22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:39,38,35,37,36,34,32,23,31,25,33,30,28,21,26,20,19,29,24,22,27,18,17,16,15,14,5,7,11,12,13,9,10,6,3,4,8,2,1/E:(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,18.3,19.3,21.3,23.2,24.2,25.2,28.1,31.1,33.1,38.4,39.4/rA:60P4P4OOOOO1OOO1OOO1NN2N2N2NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s2;s1;s1;s2;s2;s2;;;;;;s4;s5s19;s3s19;s3s14s20;s6s21;s14s16;s14s15;s15s24;s4s7;s27;s17s18s26;s28;s16s17;s28;s30;s30;s32;s33s35;s33;s34;s37s38;s19;s20;s21;s22;s23;s23;s5;s25;s31;s32;s18;s18;s34;s9;s35;s36;s37;s38;s39;s11;s12;/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-13613.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=000130410-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=3GB</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">000130410</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">31 31 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">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 14.0030740 14.0030740 14.0030740 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 1 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /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">0.000396 0.000081 0.093506 0.022277</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.217910e-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">4954.2321023722</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">448</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">1044</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">448</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </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">C21H21N5O11P2</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>
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                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                              </property>
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                                 id="a18"
                                 x3="8.653642"
                                 y3="0.517551"
                                 z3="0.27624">
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                           </atom>
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                                 x3="0.580776"
                                 y3="-0.265188"
                                 z3="-0.661757">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.006605"
                                 y3="0.353423"
                                 z3="-0.591336">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.685786"
                                 y3="-1.62439"
                                 z3="0.079995">
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                              </property>
                           </atom>
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                                 id="a22"
                                 x3="2.619741"
                                 y3="-0.394913"
                                 z3="0.631079">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.39142"
                                 y3="-2.852159"
                                 z3="-0.782097">
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                              </property>
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                                 id="a24"
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                                 y3="-1.542903"
                                 z3="1.027188">
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                                 id="a26"
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                                 y3="0.035729"
                                 z3="0.433913">
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                                 id="a27"
                                 x3="-1.134681"
                                 y3="1.479687"
                                 z3="-0.649494">
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                                 id="a28"
                                 x3="-2.156564"
                                 y3="2.149302"
                                 z3="0.219279">
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                                 id="a29"
                                 x3="7.352518"
                                 y3="0.898419"
                                 z3="0.116343">
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                              </property>
                           </atom>
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                                 id="a30"
                                 x3="-2.914736"
                                 y3="3.298135"
                                 z3="-0.245881">
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                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.786961"
                                 y3="2.53903"
                                 z3="-0.52734">
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                                 id="a32"
                                 x3="-2.387914"
                                 y3="1.629668"
                                 z3="1.512232">
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                                 id="a33"
                                 x3="-3.899674"
                                 y3="3.876279"
                                 z3="0.655128">
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                                 id="a34"
                                 x3="-2.740717"
                                 y3="3.906937"
                                 z3="-1.535231">
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                                 id="a35"
                                 x3="-3.363588"
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                                 z3="2.377464">
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                                 id="a36"
                                 x3="-4.104546"
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                                 y3="5.017038"
                                 z3="0.237952">
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                                 x3="-3.498611"
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                                 z3="-1.907827">
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                                 id="a39"
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                                 id="a43"
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                                 id="a54"
                                 x3="-3.52044"
                                 y3="1.770704"
                                 z3="3.370157">
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                                 id="a55"
                                 x3="-4.856103"
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                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
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                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
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                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
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                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a9 a53" order="S"/>
                           <bond atomRefs2="a11 a59" order="S"/>
                           <bond atomRefs2="a12 a60" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a51" order="S"/>
                           <bond atomRefs2="a18 a50" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a49" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
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                           <bond atomRefs2="a37 a39" order="S"/>
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                           <bond atomRefs2="a38 a57" order="S"/>
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                        </bondArray>
                        <formula concise="C 21 H 21 N 5 O 11 P 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">560.1991220000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21N5O11P2/c22-18-15-19(24-9-23-18)26(10-25-15)20-16(27)17(14(35-20)8-34-39(32,33)37-38(29,30)31)36-21(28)13-7-3-5-11-4-1-2-6-12(11)13/h1-7,9-10,14,16-17,20,27,29-30,32H,8,22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:39,38,35,37,36,34,32,23,31,25,33,30,28,21,26,20,19,29,24,22,27,18,17,16,15,14,5,7,11,12,13,9,10,6,3,4,8,2,1/E:(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,18.3,19.3,21.3,23.2,24.2,25.2,28.1,31.1,33.1,38.4,39.4/rA:60P4P4OOOOO1OOO1OOO1NN2N2N2NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s2;s1;s1;s2;s2;s2;;;;;;s4;s5s19;s3s19;s3s14s20;s6s21;s14s16;s14s15;s15s24;s4s7;s27;s17s18s26;s28;s16s17;s28;s30;s30;s32;s33s35;s33;s34;s37s38;s19;s20;s21;s22;s23;s23;s5;s25;s31;s32;s18;s18;s34;s9;s35;s36;s37;s38;s39;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0979868 0.0537024 0.0385735</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= 40470 NPrTT= 207283 LenC2= 29092 LenP2D= 83442.</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= 448 RedAO= T EigKep= 3.88D-04 NBF= 448</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 448 1.00D-06 EigRej= -1.00D+00 NBFU= 448</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= 404 404 404 404 404 MxSgAt= 60 MxSgA2= 60.</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">-2593.05847297441</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2592.28238079625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.776092178161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2593.27400393633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.991623140082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2593.83801524187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.564011305536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2594.07043516400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.232419922128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2594.08834735533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017912191335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2594.10268240527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014335049935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2594.10396761730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001285212032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2594.10427391607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000306298768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2594.10431144641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037530343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2594.10399709005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000314356354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2594.10405104806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053958006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2594.10402877370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022274361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2594.10405372762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024953921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2594.10405493188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001204263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2594.10405495262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2594.10405495360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2594.10405495393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2594.10405495394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-2594.10405495</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.583488449129e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.600436427374e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.872539667288e+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=      626890 IEndB=      626890 NGot=   402653184 MDV=   402244087</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402244087 LenY=   402042935</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=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 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=1111111111</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= 402652132 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= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 750000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</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= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 4.47D-14 1.00D-09 XBig12= 7.71D+02 1.39D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 4.47D-14 1.00D-09 XBig12= 3.57D+02 3.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 4.47D-14 1.00D-09 XBig12= 1.04D+00 1.08D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 4.47D-14 1.00D-09 XBig12= 9.44D-04 3.45D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">164 vectors produced by pass 4 Test12= 4.47D-14 1.00D-09 XBig12= 2.77D-07 3.36D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">41 vectors produced by pass 5 Test12= 4.47D-14 1.00D-09 XBig12= 3.79D-11 4.78D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 4.47D-14 1.00D-09 XBig12= 9.36D-15 1.04D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.39D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 931 with 183 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 360.47 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">423.656 -39.748 383.711 -14.093 -35.626 274.038</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">720.514 -95.971 686.841 -25.074 -118.513 638.903</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">PT14165S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-18T08:27:17.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="150">-76.56059 -76.55801 -18.83065 -18.82887 -18.82625 -18.81881 -18.81421 -18.80929 -18.80153 -18.78152 -18.77811 -18.76338 -18.74283 -14.08711 -14.04112 -14.03047 -14.02012 -14.01424 -10.03560 -10.01428 -10.01325 -9.99766 -9.98465 -9.98432 -9.98256 -9.97738 -9.97650 -9.97170 -9.95453 -9.94325 -9.93665 -9.93305 -9.92804 -9.92648 -9.92390 -9.91789 -9.91749 -9.91537 -9.90724 -6.52790 -6.52527 -4.74456 -4.74412 -4.74376 -4.74213 -4.74137 -4.74111 -1.02700 -1.01470 -1.00524 -0.99312 -0.96862 -0.96442 -0.96035 -0.95143 -0.93774 -0.92303 -0.92060 -0.91601 -0.90985 -0.88051 -0.84167 -0.81188 -0.81113 -0.76353 -0.74383 -0.72605 -0.71936 -0.71286 -0.68649 -0.67549 -0.66628 -0.64085 -0.62844 -0.61495 -0.60401 -0.59430 -0.58340 -0.57250 -0.56478 -0.55879 -0.54642 -0.53589 -0.53353 -0.52555 -0.52167 -0.51200 -0.49817 -0.48849 -0.48364 -0.47994 -0.47601 -0.47134 -0.45753 -0.45588 -0.44485 -0.44036 -0.43219 -0.43050 -0.42606 -0.42227 -0.41794 -0.41573 -0.41140 -0.40877 -0.40250 -0.40041 -0.39415 -0.38542 -0.38406 -0.37986 -0.37601 -0.37267 -0.36865 -0.36757 -0.36303 -0.35521 -0.35043 -0.34730 -0.34337 -0.34070 -0.33552 -0.33314 -0.32972 -0.31998 -0.31627 -0.31299 -0.31085 -0.30772 -0.30528 -0.29938 -0.29602 -0.29183 -0.27907 -0.27397 -0.27348 -0.27186 -0.27088 -0.26924 -0.26698 -0.26015 -0.25744 -0.24724 -0.24374 -0.23833 -0.22950 -0.22361 -0.21603 -0.21249 -0.21069</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="298">-0.11139 -0.10643 -0.08000 -0.06928 -0.05822 -0.05590 -0.04849 -0.02918 -0.02558 -0.02035 -0.00265 0.00093 0.01668 0.02585 0.03177 0.04043 0.04400 0.04981 0.05808 0.06586 0.06845 0.07371 0.08083 0.08278 0.08824 0.09132 0.09488 0.09861 0.10113 0.10329 0.10939 0.11567 0.11848 0.12027 0.12348 0.12591 0.12845 0.13259 0.13907 0.14297 0.14896 0.15229 0.15407 0.16154 0.16468 0.17265 0.17737 0.18313 0.18582 0.18977 0.19509 0.19689 0.20582 0.20888 0.21577 0.21825 0.22332 0.22697 0.22922 0.23236 0.23392 0.23837 0.24362 0.24863 0.25445 0.25864 0.26044 0.26588 0.27215 0.27682 0.27984 0.28413 0.28596 0.29337 0.29779 0.30025 0.30410 0.30911 0.31635 0.31840 0.32006 0.32251 0.32627 0.32968 0.33336 0.33846 0.34289 0.34796 0.35291 0.35663 0.35816 0.36125 0.36434 0.36947 0.37334 0.37450 0.37509 0.37878 0.38295 0.38523 0.38860 0.38927 0.39074 0.39511 0.39803 0.40320 0.40422 0.41607 0.41979 0.42477 0.42809 0.42985 0.43236 0.43564 0.44054 0.44522 0.44946 0.45727 0.46233 0.46851 0.47407 0.48485 0.48802 0.49532 0.49931 0.50316 0.50522 0.51402 0.52122 0.53505 0.53917 0.55030 0.55202 0.56022 0.56705 0.57020 0.57927 0.58341 0.58678 0.58987 0.59345 0.59917 0.60719 0.61090 0.61222 0.61710 0.62059 0.62535 0.62863 0.63100 0.64013 0.64475 0.65707 0.67364 0.67460 0.67892 0.68836 0.69531 0.70232 0.70973 0.71418 0.71783 0.72747 0.73129 0.73708 0.74355 0.75533 0.76275 0.77109 0.77359 0.77955 0.78480 0.79430 0.79836 0.80733 0.81125 0.81468 0.82410 0.83266 0.84052 0.84100 0.85961 0.86156 0.86778 0.87942 0.88998 0.89825 0.90055 0.91023 0.92567 0.92795 0.93912 0.94525 0.95464 0.96317 0.97053 0.97924 0.98346 0.99286 0.99899 1.01273 1.02077 1.02445 1.02552 1.04095 1.04815 1.05288 1.06595 1.07338 1.08344 1.08697 1.09674 1.11020 1.12431 1.12888 1.14627 1.14898 1.16641 1.17053 1.19560 1.20541 1.21093 1.23064 1.23524 1.24048 1.24566 1.25190 1.28282 1.29127 1.31513 1.33757 1.35077 1.35896 1.36723 1.37487 1.43440 1.44504 1.45514 1.45970 1.46784 1.47208 1.50909 1.53093 1.54513 1.57767 1.67602 1.74676 1.75774 1.78239 1.80464 1.86893 4.54131 4.57827 4.60007 4.61886 4.65845 4.69482 6.04893 6.16876 22.27444 22.33112 22.43530 22.44868 22.46511 22.48646 22.50514 22.51993 22.54715 22.56246 22.56617 22.58758 22.61448 22.61785 22.65004 22.66442 22.68659 22.69394 22.72602 22.75695 22.78002 31.43351 31.46570 31.50467 31.52902 31.54588 41.35317 41.37075 41.39499 41.44490 41.44634 41.48915 41.52874 41.53737 41.55222 41.56649 41.58784 166.37334 166.51116</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="60">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">P P O O O O O O O O O O O N N N N N C C C C C C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">1.480885 1.470765 -0.299107 -0.296260 -0.425029 -0.552802 -0.244531 -0.797714 -0.670928 -0.550167 -0.650855 -0.653397 -0.598952 -0.199743 -0.082394 -0.186920 -0.060431 -0.604098 -0.090193 -0.141740 -0.049538 -0.030424 -0.350024 0.226850 -0.196292 -0.097751 0.219629 0.069571 0.171468 0.214630 -0.329226 -0.435566 0.381603 -0.362525 -0.245720 -0.431495 -0.423980 -0.242592 -0.242401 0.277773 0.218693 0.315486 0.263232 0.236892 0.276524 0.399906 0.291725 0.254102 0.339793 0.349710 0.338587 0.304414 0.409151 0.247400 0.246153 0.239849 0.233630 0.233061 0.418084 0.413233</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">P P O O O O O O O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">1.480885 1.470765 -0.299107 -0.296260 -0.025123 -0.552802 -0.244531 -0.797714 -0.261778 -0.550167 -0.232771 -0.240164 -0.598952 -0.199743 -0.082394 -0.186920 -0.060431 0.084199 0.187580 0.076953 0.265948 0.232807 0.163392 0.226850 0.095433 -0.097751 0.219629 0.069571 0.171468 0.214630 -0.075124 -0.095773 0.381603 -0.058111 0.001680 -0.185343 -0.184132 -0.008962 -0.009340</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">7.00363238e-01 -2.24787011e-01 7.73312548e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.23656469e+02 -3.97484112e+01 3.83710825e+02 -1.40933324e+01 -3.56257706e+01 2.74038173e+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">-5.2188 0.0002 0.0009 0.0010 0.4579 3.9900 10.4568 15.2381 18.8100</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="174">10.2893 15.1905 18.6543 21.6915 24.8224 33.9024 42.5488 46.2798 53.1403 59.9306 71.3955 79.8968 81.7218 96.3847 115.9667 123.4194 131.6562 135.6640 156.9909 166.9362 180.1427 184.2789 186.3573 202.5076 208.9115 209.2864 222.1040 228.8872 238.4275 244.2461 259.4120 271.4502 288.2208 297.8739 309.1903 312.9882 321.4607 333.5813 342.1043 361.9015 367.2434 379.0833 392.4726 400.5406 406.3536 426.4858 445.2981 455.1178 475.2678 484.3443 509.9068 514.4567 520.3146 530.1255 535.9800 539.1195 548.0515 554.0466 557.2406 576.9664 596.5740 621.8453 628.1550 641.5785 647.8462 661.5113 666.3459 684.4747 705.6117 715.1251 718.4604 725.2836 743.9580 758.4429 775.7143 787.6082 791.1584 791.5533 817.0208 819.2372 832.3173 839.2127 850.8022 863.4477 866.0924 875.4406 893.6060 924.4419 930.8842 936.0254 956.8563 959.4576 961.8933 964.7412 977.0737 981.7608 992.2333 998.2298 1003.4971 1009.6427 1014.2309 1033.0157 1047.9126 1055.2570 1065.4425 1083.0136 1085.8407 1091.0483 1097.5232 1102.3623 1120.3843 1138.8086 1149.5768 1154.8030 1176.9571 1185.3381 1190.7989 1193.6429 1223.1087 1235.1573 1236.1785 1243.2661 1251.1155 1274.7802 1277.9044 1278.9409 1291.0572 1298.7260 1321.6402 1331.1405 1335.3805 1352.5721 1361.4869 1373.7728 1375.2178 1385.6160 1390.2152 1403.0763 1410.8542 1436.4153 1439.2483 1451.8130 1474.7039 1478.5315 1484.9356 1515.2717 1540.9082 1576.8267 1581.7203 1588.1801 1622.1051 1632.4622 1637.3243 2908.6516 2944.3825 2980.6732 3022.2546 3031.9472 3068.7866 3110.7413 3125.9433 3129.6448 3140.7530 3154.7359 3161.4722 3171.3884 3173.9511 3190.1024 3259.6789 3365.0745 3536.0692 3578.6084 3603.5938 3690.1894</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="174">7.0199 7.4229 7.4003 7.6972 6.9150 7.8804 8.4660 8.1678 9.3874 6.8271 6.4459 9.2243 8.1773 6.1472 5.4050 5.2850 3.0016 6.5029 6.2062 3.8665 7.1806 5.3679 5.9589 3.8936 2.6904 4.5955 5.1050 4.2606 5.0828 5.2884 3.2712 3.8169 5.5600 4.8411 6.9501 6.0505 3.8066 4.9430 6.7036 7.4895 7.7062 6.1179 4.1894 4.0478 6.4502 6.0164 4.0734 1.3962 2.6637 4.7280 3.6147 6.8914 8.7811 7.3628 6.4610 1.3749 4.9555 2.3828 1.2249 5.1448 6.1725 4.5629 5.8076 4.8172 6.2390 9.4802 9.6270 6.5297 9.7550 5.5964 5.5011 6.9270 6.1273 1.5454 9.7506 4.4188 2.4262 7.1388 8.7810 4.9706 1.5368 1.6682 3.6331 2.4635 3.3217 1.9104 1.5840 2.4719 1.4285 4.5109 2.4054 2.0305 3.3670 3.4477 1.5279 1.4733 6.1412 1.4042 1.3865 1.3405 5.6193 2.5133 4.7668 4.0681 1.4128 2.5360 2.4607 6.3781 3.6656 3.6299 2.3630 2.4738 4.5461 1.4177 1.1262 1.7951 1.2441 1.3684 2.1347 1.7363 1.5048 1.8621 1.5120 1.3511 1.8268 2.3044 1.2387 4.3125 1.5746 1.8526 1.6243 1.3441 1.2877 1.9570 2.5107 5.5477 1.6709 2.7433 6.1672 3.2073 2.3675 2.3518 3.8837 1.0939 1.2993 3.8115 8.2831 6.4835 1.8157 5.9575 7.4509 8.1320 2.8661 1.0713 1.0804 1.0851 1.0783 1.0653 1.0867 1.1099 1.0870 1.0883 1.0911 1.0917 1.0982 1.0975 1.0927 1.0952 1.0992 1.0679 1.0445 1.0661 1.0665 1.1056</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="174">0.0004 0.0010 0.0015 0.0021 0.0025 0.0053 0.0090 0.0103 0.0156 0.0144 0.0194 0.0347 0.0322 0.0336 0.0428 0.0474 0.0307 0.0705 0.0901 0.0635 0.1373 0.1074 0.1219 0.0941 0.0692 0.1186 0.1484 0.1315 0.1702 0.1859 0.1297 0.1657 0.2721 0.2531 0.3915 0.3492 0.2318 0.3241 0.4623 0.5779 0.6124 0.5180 0.3802 0.3826 0.6275 0.6448 0.4759 0.1704 0.3545 0.6535 0.5537 1.0746 1.4007 1.2191 1.0936 0.2355 0.8770 0.4310 0.2241 1.0091 1.2943 1.0396 1.3501 1.1683 1.5428 2.4442 2.5185 1.8024 2.8616 1.6862 1.6730 2.1469 1.9981 0.5238 3.4569 1.6150 0.8947 2.6353 3.4535 1.9655 0.6273 0.6922 1.5495 1.0821 1.4681 0.8627 0.7452 1.2446 0.7293 2.3286 1.2976 1.1013 1.8355 1.8906 0.8594 0.8367 3.5623 0.8244 0.8226 0.8051 3.4057 1.5802 3.0841 2.6690 0.9449 1.7525 1.7094 4.4733 2.6015 2.5989 1.7476 1.8902 3.5397 1.1139 0.9192 1.4860 1.0394 1.1487 1.8816 1.5607 1.3549 1.6958 1.3944 1.2936 1.7577 2.2208 1.2165 4.2856 1.6205 1.9341 1.7066 1.4488 1.4063 2.1760 2.7976 6.2755 1.9027 3.1819 7.2327 3.8990 2.8894 2.9206 4.9763 1.4089 1.6881 5.1561 11.5876 9.4979 2.6765 8.8534 11.5510 12.7684 4.5270 5.3403 5.5186 5.6798 5.8033 5.7699 6.0295 6.3280 6.2581 6.2803 6.3411 6.4013 6.4671 6.5035 6.4857 6.5668 6.8817 7.1245 7.6947 8.0442 8.1599 8.8707</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="174">0.2381 0.4493 0.9539 0.2783 0.5159 0.3250 0.2265 1.9594 3.9633 1.7863 0.3750 2.3811 11.4791 2.8161 7.6837 6.6697 37.4086 3.8118 6.9835 14.5490 4.0444 10.9302 3.9302 0.9780 17.6954 13.0087 11.0745 26.2125 0.6142 25.9422 51.1473 8.7380 4.2565 5.3551 5.5039 14.2273 2.0837 38.7217 146.7352 1.5892 20.5615 26.2853 15.3523 6.4113 19.9611 32.5638 16.3187 20.1872 7.0875 34.2871 24.9068 16.4565 8.7828 21.8879 36.3768 203.5088 8.3362 18.5677 16.1770 5.2333 20.0988 12.8008 18.8013 31.9945 7.2684 21.6158 90.0052 28.3853 134.2242 7.1915 40.9987 42.6144 13.3601 12.0428 360.8072 13.2925 56.7607 6.6190 430.3720 180.5891 100.1078 23.7341 3.8475 40.3243 22.9968 70.0016 5.9380 4.1118 6.6187 20.2913 28.3018 97.2717 32.8522 60.1464 59.5705 20.1792 270.6770 36.4750 38.4718 3.3009 149.6060 7.2616 41.6995 25.5406 6.7431 14.4917 55.1562 209.3327 14.7440 365.1122 193.8086 2.5417 23.3563 38.8936 24.5318 69.1216 6.0832 50.6822 26.9679 85.3232 17.7556 108.2007 57.9591 52.7895 43.7486 84.3997 4.0500 28.5706 4.5714 19.4342 42.4316 37.4622 11.0465 41.5132 2.7175 13.1639 16.6142 2.3149 7.6816 61.1812 7.2184 7.2381 43.1498 21.7672 156.9864 45.0315 44.1807 7.3228 34.1061 38.9419 59.9249 53.3628 702.6682 1161.5471 201.9496 37.1828 6.1833 24.3965 14.4132 4.6126 0.2756 5.0512 19.9279 10.4794 30.1326 8.7852 8.2877 16.7828 3.7379 954.7650 159.0035 93.1315 108.5200 53.5285</array>
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                        y3="4.869457"
                        z3="-0.10279"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.995386"
                        y3="4.182967"
                        z3="3.734182"/>
                  <atom elementType="H"
                        id="a58"
                        x3="5.702428"
                        y3="5.394333"
                        z3="2.34047"/>
                  <atom elementType="H"
                        id="a59"
                        x3="3.712368"
                        y3="-0.393157"
                        z3="-0.514204"/>
                  <atom elementType="H"
                        id="a60"
                        x3="5.554237"
                        y3="-3.323019"
                        z3="-2.136898"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a46" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a9 a53" order="S"/>
                  <bond atomRefs2="a11 a59" order="S"/>
                  <bond atomRefs2="a12 a60" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a54" order="S"/>
                  <bond atomRefs2="a36 a55" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a56" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a39 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">560.1991220000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H21N5O11P2/c22-18-15-19(24-9-23-18)26(10-25-15)20-16(27)17(14(35-20)8-34-39(32,33)37-38(29,30)31)36-21(28)13-7-3-5-11-4-1-2-6-12(11)13/h1-7,9-10,14,16-17,20,27,29-30,32H,8,22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:39,38,35,37,36,34,32,23,31,25,33,30,28,21,26,20,19,29,24,22,27,18,17,16,15,14,5,7,11,12,13,9,10,6,3,4,8,2,1/E:(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,18.3,19.3,21.3,23.2,24.2,25.2,28.1,31.1,33.1,38.4,39.4/rA:60P4P4OOOOO1OOO1OOO1NN2N2N2NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s2;s1;s1;s2;s2;s2;;;;;;s4;s5s19;s3s19;s3s14s20;s6s21;s14s16;s14s15;s15s24;s4s7;s27;s17s18s26;s28;s16s17;s28;s30;s30;s32;s33s35;s33;s34;s37s38;s19;s20;s21;s22;s23;s23;s5;s25;s31;s32;s18;s18;s34;s9;s35;s36;s37;s38;s39;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
