<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131881</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-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="O" id="a1" x3="2.5123" y3="1.4731" z3="0.2649"/>
                  <atom elementType="O" id="a2" x3="4.6063" y3="1.2770" z3="2.7669"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.2886"
                        y3="-3.1773"
                        z3="-2.7047"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.0759"
                        y3="-0.9325"
                        z3="2.8064"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.8584"
                        y3="-0.9459"
                        z3="-2.6812"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-7.0377"
                        y3="2.1773"
                        z3="-1.0052"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-8.5180"
                        y3="0.6605"
                        z3="-0.1840"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.8600"
                        y3="4.5336"
                        z3="-1.5724"/>
                  <atom elementType="O" id="a9" x3="3.8703" y3="3.8332" z3="0.3449"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.4502"
                        y3="0.1755"
                        z3="-0.2070"/>
                  <atom elementType="N"
                        id="a11"
                        x3="3.9224"
                        y3="-0.9538"
                        z3="0.0644"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.7171"
                        y3="-0.8709"
                        z3="0.2847"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.2755"
                        y3="-0.8881"
                        z3="0.2290"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.5120"
                        y3="-0.9217"
                        z3="0.1203"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.7946"
                        y3="-0.0615"
                        z3="-0.0296"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.9135"
                        y3="-1.3040"
                        z3="0.5970"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.5947"
                        y3="-1.8025"
                        z3="0.7897"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.8325"
                        y3="0.2924"
                        z3="0.2196"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.4387"
                        y3="0.3092"
                        z3="0.2738"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.4040"
                        y3="-2.1022"
                        z3="0.1298"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.7977"
                        y3="-2.1190"
                        z3="0.0752"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.9032"
                        y3="0.7207"
                        z3="-0.3722"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.7047"
                        y3="0.0799"
                        z3="0.7113"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.6032"
                        y3="-2.0127"
                        z3="-0.6521"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.2010"
                        y3="-1.7920"
                        z3="0.8965"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.1701"
                        y3="0.2165"
                        z3="-0.0647"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.3191"
                        y3="-1.0202"
                        z3="0.5598"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.4218"
                        y3="0.0646"
                        z3="2.1862"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.2060"
                        y3="-1.9656"
                        z3="-2.0996"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.2431"
                        y3="2.4152"
                        z3="-0.7710"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-7.3503"
                        y3="0.9974"
                        z3="-0.4033"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.0871"
                        y3="3.6437"
                        z3="-0.5735"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.0745"
                        y3="1.0016"
                        z3="-0.6524"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.3310"
                        y3="-2.7436"
                        z3="1.2544"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.0774"
                        y3="1.2595"
                        z3="0.3858"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.1277"
                        y3="-3.0497"
                        z3="0.0890"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.2824"
                        y3="-3.0878"
                        z3="0.0150"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.6235"
                        y3="1.0651"
                        z3="0.2533"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.7750"
                        y3="-0.1541"
                        z3="0.6334"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.3869"
                        y3="-2.9944"
                        z3="-0.2192"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.6922"
                        y3="-1.8919"
                        z3="-0.6197"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.7468"
                        y3="1.6781"
                        z3="-0.8577"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.3312"
                        y3="-2.7543"
                        z3="1.3834"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.3058"
                        y3="-1.4106"
                        z3="0.7980"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.4941"
                        y3="1.9694"
                        z3="-1.7400"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.1942"
                        y3="2.7276"
                        z3="-0.7482"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.4244"
                        y3="1.2525"
                        z3="3.7306"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.0328"
                        y3="-3.1320"
                        z3="-3.6506"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.8393"
                        y3="2.6966"
                        z3="-1.2291"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.3994"
                        y3="5.3462"
                        z3="-1.4683"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a47" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a48" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a49" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a50" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
               </bondArray>
               <formula concise="C 21 H 18 N 2 O 9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">424.2326999999997</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/C21H18N2O9/c24-18(25)8-23(9-19(26)27)16-4-3-12(7-17(16)32-10-20(28)29)14-5-11-1-2-13(21(30)31)6-15(11)22-14/h1-7,22,24,26,28,30H,8-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,27,20,21,17,22,19,23,24,30,16,13,26,12,15,14,18,28,29,32,31,10,11,2,4,3,5,8,9,6,7,1/E:(8,9)(18,19)(24,26)(25,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,27.1,29.1,31.1/rA:50OOOO1O1OO1OO1NNC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s11;s10;s15;s12s16;s1s14;s13s18;s13;s14s20;s15;s11;s11;s16;s22;s25s26;s2s4s23;s3s5s24;s1;s6s7s26;s8s9s30;s10;s17;s19;s20;s21;s23;s23;s24;s24;s22;s25;s27;s30;s30;s2;s3;s6;s8;/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-16154.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=000131881.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000131881</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 3 3 4 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 21 22 22 23 23 23 24 24 24 25 25 26 26 27 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">18 30 28 47 29 48 28 29 31 49 31 32 50 32 12 15 33 14 23 24 13 17 19 20 18 21 16 22 17 25 34 19 35 21 36 37 26 42 28 38 39 29 40 41 27 43 27 31 44 32 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.3632 1.4259 1.3569 0.981 1.3569 0.9809 1.2241 1.2243 1.3609 0.981 1.235 1.3569 0.9809 1.2218 1.369 1.3766 1.0109 1.4119 1.4488 1.4485 1.4428 1.3759 1.3949 1.3948 1.3949 1.3949 1.3966 1.3994 1.423 1.4091 1.0822 1.395 1.0872 1.3949 1.0873 1.085 1.3978 1.0848 1.5019 1.0895 1.0983 1.5017 1.0945 1.0962 1.3997 1.0863 1.3934 1.4551 1.0875 1.5035 1.0958 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">18 28 29 31 32 12 12 15 14 14 23 10 10 13 12 12 19 11 11 18 10 10 16 15 15 17 12 12 16 1 1 14 13 13 18 13 13 21 14 14 20 15 15 26 11 11 11 28 28 38 11 11 11 29 29 40 16 16 27 22 22 27 25 25 26 2 2 4 3 3 5 1 1 1 32 32 45 6 6 7 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 2 3 6 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">30 47 48 49 50 15 33 33 23 24 24 13 17 17 19 20 20 18 21 21 16 22 22 17 25 25 16 34 34 14 19 19 18 35 35 21 36 36 20 37 37 26 42 42 28 38 39 38 39 39 29 40 41 40 41 41 27 43 43 27 31 31 26 44 44 4 23 23 5 24 24 32 45 46 45 46 46 7 26 26 9 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">116.9995 111.8933 111.8949 111.8508 111.9096 110.1875 125.721 124.084 120.3647 120.3792 119.2529 122.0264 107.9265 130.0471 120.0089 119.9917 119.9994 120.6137 119.3896 119.9967 107.1048 130.2332 122.6619 107.0686 118.7674 134.164 107.7125 126.2273 126.0596 120.886 119.1144 119.9995 120.001 120.6997 119.2649 120.0006 121.5318 118.4671 120.0027 122.6472 117.3418 117.5518 119.2538 123.1944 109.2392 114.6609 110.0294 114.0798 104.5389 103.6191 109.2411 111.5409 111.8238 110.9221 106.7262 106.4686 119.1956 120.769 120.0354 121.0412 119.3639 119.5948 120.782 118.3019 120.9161 123.3253 112.6787 123.9916 123.3124 112.6888 123.9943 109.7825 109.2933 110.7523 108.6629 107.5755 110.7328 122.1565 112.4506 125.3928 123.9805 110.1945 125.825</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="119">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">30 30 18 18 18 47 47 48 48 49 49 50 50 15 15 33 33 12 12 33 33 23 23 24 24 14 14 14 24 24 24 14 14 14 23 23 23 10 10 17 17 10 10 13 13 12 12 20 20 12 12 19 19 11 11 21 21 11 11 18 18 10 10 22 22 10 10 16 16 15 15 25 25 15 15 17 17 1 1 14 14 13 13 36 36 15 15 42 42 11 11 38 38 39 39 11 11 40 40 41 41 16 16 43 43 22 22 31 31 22 22 27 27 1 1 45 45 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">1 1 1 1 1 2 2 3 3 6 6 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">18 18 30 30 30 28 28 29 29 31 31 32 32 12 12 12 12 15 15 15 15 14 14 14 14 23 23 23 23 23 23 24 24 24 24 24 24 13 13 13 13 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 16 16 16 16 22 22 22 22 17 17 17 17 25 25 25 25 19 19 19 19 21 21 21 21 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 27 27 27 27 27 27 27 27 31 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">14 19 32 45 46 4 23 5 24 7 26 9 30 13 17 13 17 16 22 16 22 18 21 18 21 28 38 39 28 38 39 29 40 41 29 40 41 19 20 19 20 16 34 16 34 18 35 18 35 21 36 21 36 1 19 1 19 20 37 20 37 17 25 17 25 26 42 26 42 12 34 12 34 27 43 27 43 13 35 13 35 14 37 14 37 27 31 27 31 2 4 2 4 2 4 3 5 3 5 3 5 26 44 26 44 25 44 25 44 6 7 6 7 8 9 8 9 8 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">119.9981 -59.9964 -179.324 -60.2319 62.0266 -0.3408 -179.6109 -0.3477 -179.6007 -0.017 -179.9692 -0.0152 -179.9716 179.9462 -0.0134 0.9126 -179.0471 -0.0192 179.9787 179.0335 -0.9686 29.3579 -150.6488 -149.9936 29.9998 61.125 -68.3505 175.3444 -119.5163 111.0082 -5.2969 61.1171 -61.8669 179.0303 -118.2415 118.7745 -0.3283 30.0308 -149.9437 -150.0194 30.0062 0.0401 -179.7012 -179.9152 0.3435 -179.9841 2.1632 -0.0096 -177.8624 179.965 0.2251 -0.0095 -179.7494 -0.0011 179.9933 -179.9945 0.0 179.9875 1.0603 -0.0191 -178.9463 0.0431 -179.9611 -179.955 0.0407 179.9949 -0.0064 -0.0075 179.9913 -0.0516 179.6902 179.9535 -0.3046 -0.0514 179.9981 179.943 -0.0075 -179.9911 -2.1075 0.0144 177.8979 0.0238 179.0069 179.7717 -1.2453 -0.0148 179.9912 179.9865 -0.0075 -152.8223 27.9133 -23.0291 157.7066 89.4497 -89.8146 -152.8204 27.9326 -29.4685 151.2844 86.113 -93.134 0.0307 -179.9743 179.9815 -0.0235 0.003 -179.9919 179.9971 0.0022 -0.0617 179.988 179.9441 -0.0062 178.6034 -1.352 59.1248 -120.8306 -60.805 119.2396</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">264</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 26106 NPrTT= 136186 LenC2= 19348 LenP2D= 58583.</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= 356 RedAO= T EigKep= 3.34D-04 NBF= 356</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356</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 42 out of a maximum of 264</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="144">0.00162 0.00206 0.00387 0.00541 0.00580 0.00786 0.01125 0.01334 0.01405 0.01590 0.01837 0.01893 0.01909 0.01941 0.01970 0.02000 0.02034 0.02049 0.02058 0.02081 0.02098 0.02107 0.02123 0.02129 0.02147 0.02160 0.02175 0.02196 0.02199 0.02232 0.02245 0.02249 0.02266 0.02269 0.03473 0.03852 0.03929 0.04121 0.04420 0.05187 0.05500 0.05916 0.06345 0.06676 0.07033 0.07126 0.07874 0.09928 0.10245 0.11474 0.13527 0.13688 0.14313 0.14585 0.15237 0.15829 0.15890 0.15969 0.15995 0.15998 0.16006 0.16026 0.16103 0.16195 0.16250 0.21816 0.22316 0.22403 0.22491 0.22652 0.22945 0.23466 0.23609 0.23875 0.23951 0.23964 0.24085 0.24266 0.24600 0.24735 0.24905 0.24962 0.24993 0.25087 0.25121 0.25653 0.25906 0.26371 0.27929 0.28532 0.30994 0.32350 0.32819 0.33345 0.33894 0.34051 0.34217 0.34361 0.34511 0.35075 0.35118 0.35205 0.35251 0.35286 0.35413 0.35504 0.35746 0.37382 0.38043 0.39021 0.39488 0.39730 0.40712 0.41146 0.41507 0.42019 0.43053 0.43387 0.44022 0.44419 0.45492 0.45804 0.45946 0.46168 0.46255 0.46461 0.46840 0.47416 0.47997 0.50167 0.50728 0.51185 0.51251 0.51325 0.51507 0.52784 0.53078 0.53622 0.54546 0.70914 0.87027 0.89645 0.93577 0.94061</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.43775163D-08.</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">0.00151773 0.00000154 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000082 0.00000022 0.00000022</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="254">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000029 0.000007 0.009142 0.001518</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">-1.440706e-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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 3 3 4 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 21 22 22 23 23 23 24 24 24 25 25 26 26 27 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">18 30 28 47 29 48 28 29 31 49 31 32 50 32 12 15 33 14 23 24 13 17 19 20 18 21 16 22 17 25 34 19 35 21 36 37 26 42 28 38 39 29 40 41 27 43 27 31 44 32 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4216 1.4769 1.3974 0.996 1.3968 0.9957 1.2507 1.2487 1.4124 0.9943 1.2575 1.4002 0.9957 1.2472 1.4072 1.3994 1.0178 1.4266 1.4675 1.4605 1.4667 1.4071 1.4224 1.4221 1.4299 1.4209 1.4454 1.4041 1.438 1.4239 1.0884 1.4031 1.0958 1.4053 1.0948 1.0939 1.4172 1.0935 1.5322 1.1033 1.1058 1.5302 1.1075 1.1066 1.4012 1.0949 1.4339 1.4791 1.0945 1.5177 1.11 1.1048</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">18 28 29 31 32 12 12 15 14 14 23 10 10 13 12 12 19 11 11 18 10 10 16 15 15 17 12 12 16 1 1 14 13 13 18 13 13 21 14 14 20 15 15 26 11 11 11 28 28 38 11 11 11 29 29 40 16 16 27 22 22 27 25 25 26 2 2 4 3 3 5 1 1 1 32 32 45 6 6 7 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 2 3 6 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">30 47 48 49 50 15 33 33 23 24 24 13 17 17 19 20 20 18 21 21 16 22 22 17 25 25 16 34 34 14 19 19 18 35 35 21 36 36 20 37 37 26 42 42 28 38 39 38 39 39 29 40 41 40 41 41 27 43 43 27 31 31 26 44 44 4 23 23 5 24 24 32 45 46 45 46 46 7 26 26 9 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">113.4262 109.7392 109.8196 108.0059 109.5144 109.8186 124.8088 125.0867 117.9653 118.771 117.0505 121.8755 108.0914 130.0311 121.6712 120.6952 117.631 119.8358 123.0884 117.0712 107.0581 130.2156 122.7261 107.0613 118.7405 134.1978 107.9685 125.482 126.5053 120.4589 117.9872 121.5462 120.9683 121.8631 117.0536 121.2975 119.4324 119.2057 121.361 119.7219 118.8342 117.2655 122.9335 119.8009 112.3 110.1228 110.9908 109.894 108.3612 104.8991 111.5018 114.7482 108.9697 109.18 106.6336 105.3237 119.0498 120.4947 120.4553 121.0318 121.199 117.7692 121.1829 121.1318 117.6853 122.7373 110.6627 126.5935 122.6703 110.1071 127.2065 108.6855 111.0959 109.6828 108.4007 109.8245 109.1309 120.7208 112.8763 126.4029 122.7996 109.5583 127.6049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="118">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">30 30 18 18 18 47 47 48 48 49 49 50 50 15 15 33 33 12 12 33 33 23 23 24 24 14 14 14 24 24 24 14 14 14 23 23 23 10 10 17 17 10 10 13 13 12 12 20 20 12 12 19 19 11 11 21 21 11 11 18 18 10 10 22 22 10 10 16 16 15 15 25 25 15 15 17 17 1 1 14 14 13 13 36 36 15 15 42 42 11 11 38 38 39 39 11 11 40 40 41 41 16 16 43 43 22 22 31 31 22 22 27 27 1 1 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 1 1 1 1 2 2 3 3 6 6 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">18 18 30 30 30 28 28 29 29 31 31 32 32 12 12 12 12 15 15 15 15 14 14 14 14 23 23 23 23 23 23 24 24 24 24 24 24 13 13 13 13 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 16 16 16 16 22 22 22 22 17 17 17 17 25 25 25 25 19 19 19 19 21 21 21 21 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 27 27 27 27 27 27 27 27 31 31 31 31 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">14 19 32 45 46 4 23 5 24 7 26 9 30 13 17 13 17 16 22 16 22 18 21 18 21 28 38 39 28 38 39 29 40 41 29 40 41 19 20 19 20 16 34 16 34 18 35 18 35 21 36 21 36 1 19 1 19 20 37 20 37 17 25 17 25 26 42 26 42 12 34 12 34 27 43 27 43 13 35 13 35 14 37 14 37 27 31 27 31 2 4 2 4 2 4 3 5 3 5 3 5 26 44 26 44 25 44 25 44 6 7 6 7 8 9 8 9 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">71.4822 -109.5068 -151.3086 -32.1233 88.6117 -0.5416 -179.6672 1.147 -177.493 -0.0038 179.9814 2.3183 -175.6175 179.9627 0.4309 -5.9267 174.5415 -0.4859 179.3102 -174.5764 5.2196 57.5282 -123.2783 -150.9559 28.2376 81.486 -41.3318 -157.0456 -70.5194 166.6628 50.949 68.9324 -55.8471 -173.6325 -139.2947 95.9259 -21.8595 -19.7392 160.8616 159.6796 -19.7196 -0.1971 177.5085 -179.6779 -1.9723 179.771 -4.2415 -0.8121 175.1754 -178.5126 -1.4544 2.0645 179.1228 2.2741 -176.7011 -176.9671 4.0577 177.9879 1.3385 -2.7978 -179.4471 0.3543 -179.4512 -179.4606 0.734 179.7987 -0.0698 -0.433 179.6984 -0.0971 -177.7727 179.665 1.9894 -0.5524 179.621 179.707 -0.1196 178.6938 2.52 -2.3066 -178.4803 -0.2205 176.4579 -177.2852 -0.6069 -0.0294 -179.9419 179.8435 -0.069 -175.9989 4.9171 -53.0523 127.8638 61.0402 -118.0438 -165.601 15.8364 -37.7637 143.6737 75.5611 -103.0016 0.1158 -179.8509 179.9425 -0.0242 0.1872 -179.845 -179.8973 0.0705 -0.1523 179.8319 179.9324 -0.0834 -152.6803 29.5098 86.4598 -91.35 -32.6886</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="2.5123" y3="1.4731" z3="0.2649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="4.6063" y3="1.2770" z3="2.7669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.2886"
                                 y3="-3.1773"
                                 z3="-2.7047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.0759"
                                 y3="-0.9325"
                                 z3="2.8064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.8584"
                                 y3="-0.9459"
                                 z3="-2.6812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-7.0377"
                                 y3="2.1773"
                                 z3="-1.0052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-8.5180"
                                 y3="0.6605"
                                 z3="-0.1840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.8600"
                                 y3="4.5336"
                                 z3="-1.5724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a9" x3="3.8703" y3="3.8332" z3="0.3449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.4502"
                                 y3="0.1755"
                                 z3="-0.2070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="3.9224"
                                 y3="-0.9538"
                                 z3="0.0644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.7171"
                                 y3="-0.8709"
                                 z3="0.2847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.2755"
                                 y3="-0.8881"
                                 z3="0.2290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.5120"
                                 y3="-0.9217"
                                 z3="0.1203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.7946"
                                 y3="-0.0615"
                                 z3="-0.0296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.9135"
                                 y3="-1.3040"
                                 z3="0.5970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.5947"
                                 y3="-1.8025"
                                 z3="0.7897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.8325"
                                 y3="0.2924"
                                 z3="0.2196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.4387"
                                 y3="0.3092"
                                 z3="0.2738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.4040"
                                 y3="-2.1022"
                                 z3="0.1298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.7977"
                                 y3="-2.1190"
                                 z3="0.0752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.9032"
                                 y3="0.7207"
                                 z3="-0.3722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.7047"
                                 y3="0.0799"
                                 z3="0.7113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.6032"
                                 y3="-2.0127"
                                 z3="-0.6521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.2010"
                                 y3="-1.7920"
                                 z3="0.8965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.1701"
                                 y3="0.2165"
                                 z3="-0.0647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.3191"
                                 y3="-1.0202"
                                 z3="0.5598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.4218"
                                 y3="0.0646"
                                 z3="2.1862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.2060"
                                 y3="-1.9656"
                                 z3="-2.0996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.2431"
                                 y3="2.4152"
                                 z3="-0.7710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.3503"
                                 y3="0.9974"
                                 z3="-0.4033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.0871"
                                 y3="3.6437"
                                 z3="-0.5735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.0745"
                                 y3="1.0016"
                                 z3="-0.6524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.3310"
                                 y3="-2.7436"
                                 z3="1.2544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.0774"
                                 y3="1.2595"
                                 z3="0.3858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.1277"
                                 y3="-3.0497"
                                 z3="0.0890">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.2824"
                                 y3="-3.0878"
                                 z3="0.0150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.6235"
                                 y3="1.0651"
                                 z3="0.2533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.7750"
                                 y3="-0.1541"
                                 z3="0.6334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.3869"
                                 y3="-2.9944"
                                 z3="-0.2192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.6922"
                                 y3="-1.8919"
                                 z3="-0.6197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.7468"
                                 y3="1.6781"
                                 z3="-0.8577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.3312"
                                 y3="-2.7543"
                                 z3="1.3834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.3058"
                                 y3="-1.4106"
                                 z3="0.7980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.4941"
                                 y3="1.9694"
                                 z3="-1.7400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.1942"
                                 y3="2.7276"
                                 z3="-0.7482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.4244"
                                 y3="1.2525"
                                 z3="3.7306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.0328"
                                 y3="-3.1320"
                                 z3="-3.6506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.8393"
                                 y3="2.6966"
                                 z3="-1.2291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.3994"
                                 y3="5.3462"
                                 z3="-1.4683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a47" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a48" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a49" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a50" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 N 2 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">424.2326999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18N2O9/c24-18(25)8-23(9-19(26)27)16-4-3-12(7-17(16)32-10-20(28)29)14-5-11-1-2-13(21(30)31)6-15(11)22-14/h1-7,22,24,26,28,30H,8-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,27,20,21,17,22,19,23,24,30,16,13,26,12,15,14,18,28,29,32,31,10,11,2,4,3,5,8,9,6,7,1/E:(8,9)(18,19)(24,26)(25,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,27.1,29.1,31.1/rA:50OOOO1O1OO1OO1NNC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s11;s10;s15;s12s16;s1s14;s13s18;s13;s14s20;s15;s11;s11;s16;s22;s25s26;s2s4s23;s3s5s24;s1;s6s7s26;s8s9s30;s10;s17;s19;s20;s21;s23;s23;s24;s24;s22;s25;s27;s30;s30;s2;s3;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="356">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</array>
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                            dictRef="cc:occupation"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.937198"
                                 y3="0.397708"
                                 z3="4.387449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.036543"
                                 y3="-3.124772"
                                 z3="-3.06357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.544969"
                                 y3="2.579905"
                                 z3="0.873346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.001455"
                                 y3="4.263948"
                                 z3="-2.682393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a47" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a48" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a49" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a50" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 N 2 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">424.2326999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18N2O9/c24-18(25)8-23(9-19(26)27)16-4-3-12(7-17(16)32-10-20(28)29)14-5-11-1-2-13(21(30)31)6-15(11)22-14/h1-7,22,24,26,28,30H,8-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,27,20,21,17,22,19,23,24,30,16,13,26,12,15,14,18,28,29,32,31,10,11,2,4,3,5,8,9,6,7,1/E:(8,9)(18,19)(24,26)(25,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,27.1,29.1,31.1/rA:50OOOO1O1OO1OO1NNC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s11;s10;s15;s12s16;s1s14;s13s18;s13;s14s20;s15;s11;s11;s16;s22;s25s26;s2s4s23;s3s5s24;s1;s6s7s26;s8s9s30;s10;s17;s19;s20;s21;s23;s23;s24;s24;s22;s25;s27;s30;s30;s2;s3;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 4.832587 0.000000 5.974059 6.756014 0.000000 4.943729 2.325350 5.279025 0.000000 4.161423 6.424744 2.322321 5.475543 0.000000 9.866779 12.891504 14.002469 12.470994 12.611340 0.000000 11.273737 14.216642 14.623192 13.459158 13.468293 2.321826 0.000000 3.609419 6.892200 6.740722 7.462147 4.617298 12.457198 13.961249 0.000000 2.846198 4.702030 6.502996 5.689906 4.792094 12.408548 13.975662 2.325500 0.000000 5.228450 8.333144 8.853856 7.585462 7.587395 5.202596 6.186492 8.313678 8.036177 0.000000 2.860699 3.709795 3.674233 2.858355 2.861955 11.726021 12.784044 4.983712 3.822035 6.619903 0.000000 4.943346 7.840450 7.673214 6.761343 6.627790 6.424382 7.092420 8.095985 7.784123 1.407197 5.775414 0.000000 3.738558 6.578193 6.392999 5.480892 5.324007 7.711319 8.529341 6.980028 6.525153 2.512231 4.309222 1.466716 0.000000 2.475122 4.434234 4.260509 3.372466 3.250554 10.384292 11.377429 5.361246 4.467226 5.233902 1.426616 4.349975 2.883526 0.000000 6.613190 9.632623 9.934877 8.790541 8.760748 4.167142 4.851833 9.595470 9.417905 1.399446 7.933727 2.296520 3.690492 6.525804 0.000000 7.170015 9.992190 9.570794 8.827332 8.660895 5.071504 5.129270 10.163854 10.015632 2.287862 8.033498 2.301297 3.743171 6.608575 1.445392 0.000000 6.253855 8.942956 8.164919 7.617642 7.374512 6.373471 6.566497 9.294538 9.076911 2.278111 6.773007 1.407073 2.604989 5.362090 2.318729 1.437967 0.000000 1.421594 4.925006 5.418712 4.401535 3.905163 9.368597 10.552013 4.785210 4.081267 4.378379 2.471729 3.808346 2.458839 1.429856 5.746301 6.097773 5.044259 0.000000 2.421094 5.966358 6.369102 5.325257 4.904778 8.011949 9.151353 5.721912 5.261448 2.985304 3.764851 2.522954 1.422415 2.472339 4.350876 4.772957 3.846819 1.403103 0.000000 4.225364 6.243882 5.401674 4.714174 4.808049 8.906052 9.515638 7.352801 6.758546 3.781966 3.785054 2.510617 1.422118 2.464164 4.787900 4.492387 3.125930 2.804574 2.433510 0.000000 3.744713 5.240372 4.256879 3.621559 3.803282 10.142878 10.870675 6.658040 5.886134 4.957094 2.503492 3.804656 2.464463 1.420897 6.085767 5.885379 4.525352 2.431596 2.812794 1.405281 0.000000 7.588431 10.640547 11.290564 9.974594 10.018790 2.763694 3.702202 10.439081 10.310534 2.543069 9.160224 3.672381 5.008962 7.776661 1.404066 2.500973 3.664709 6.880556 5.487382 6.162886 7.431005 0.000000 2.995611 2.410657 4.848123 2.489281 4.082809 12.108951 13.350568 5.002211 3.228809 7.195995 1.467550 6.551774 5.131191 2.480423 8.556436 8.833323 7.671920 3.078885 4.388851 4.794416 3.625713 9.680450 0.000000 4.220444 4.415498 2.400385 3.130902 2.492252 12.839056 13.727979 5.743404 4.802893 7.656406 1.460507 6.638302 5.202582 2.484756 8.892814 8.791487 7.434775 3.744966 4.923440 4.357782 2.968415 10.191128 2.497255 0.000000 8.584272 11.339123 10.697405 10.096588 9.893806 4.879440 4.305581 11.505739 11.428448 3.625419 9.386888 3.711154 5.129462 7.967242 2.468983 1.423897 2.636292 7.507603 6.190438 5.749959 7.153798 2.889959 10.220106 10.070155 0.000000 8.917815 11.892885 12.231391 11.087107 11.076648 2.409720 2.444745 11.735442 11.671854 3.763540 10.342350 4.654096 6.085342 8.933673 2.408910 2.835053 4.241319 8.133027 6.732676 7.100063 8.441212 1.417162 10.937700 11.285558 2.469770 0.000000 9.349174 12.203363 11.957174 11.136019 11.013967 3.724842 2.904791 12.213969 12.171251 4.176703 10.436302 4.664479 6.129410 9.010394 2.799624 2.434822 3.839345 8.397720 7.023053 6.920327 8.315484 2.481802 11.172439 11.224965 1.401184 1.433856 0.000000 4.198724 1.397395 5.491811 1.250698 5.257586 12.414750 13.588898 6.500959 4.568409 7.583346 2.491525 6.910251 5.572104 3.233496 8.878780 9.092602 7.938562 4.003220 5.094246 5.063690 3.948800 9.999093 1.532172 3.135725 10.432331 11.207192 11.395585 0.000000 4.596991 5.857877 1.396775 4.635466 1.248684 13.035293 13.827760 5.497581 5.197216 7.886011 2.472387 6.818980 5.457869 3.105466 9.058894 8.869295 7.505958 4.152219 5.212014 4.664751 3.457298 10.372081 3.712908 1.530154 10.092807 11.408810 11.277078 4.611926 0.000000 1.476909 5.672951 5.539517 5.750234 3.412416 10.749891 12.105287 2.384700 2.483790 6.180661 3.171008 5.817982 4.624496 3.125245 7.507207 7.977904 7.024019 2.423144 3.406901 4.988882 4.384879 8.489490 3.533507 4.217471 9.351919 9.773734 10.150524 4.982745 4.164009 0.000000 10.076138 13.062610 13.665700 12.391064 12.434979 1.412382 1.257530 12.781079 12.754877 5.054778 11.673504 6.069600 7.471047 10.281034 3.782315 4.312770 5.719795 9.400753 8.005258 8.536558 9.857757 2.523430 12.194228 12.671611 3.794906 1.479095 2.493969 12.462186 12.807751 10.933172 0.000000 2.433319 5.556768 6.170281 6.146582 4.162347 11.868796 13.367279 1.400169 1.247207 7.494855 3.809303 7.228111 6.021322 4.211239 8.840903 9.402982 8.479481 3.667603 4.746761 6.339755 5.582466 9.744566 3.685446 4.765095 10.789806 11.072765 11.537373 5.161764 4.831526 1.517732 12.167529 0.000000 4.738707 7.915502 9.030376 7.448828 7.611164 5.273368 6.599807 7.808679 7.454713 1.017836 6.464592 2.156714 2.794976 5.157821 2.152204 3.270386 3.254864 4.114141 2.786104 4.160472 5.143850 2.902232 6.866242 7.637144 4.551524 4.273589 4.932214 7.296787 7.951232 5.773976 5.394009 6.973909 0.000000 6.669767 9.123439 7.701803 7.563996 7.176116 7.325416 7.288899 9.623525 9.420593 3.327623 6.766804 2.223120 2.991801 5.415822 3.374639 2.261509 1.088382 5.364407 4.350059 3.023483 4.368008 4.675038 7.793171 7.221938 3.081730 5.084356 4.436172 8.015880 7.212788 7.338183 6.555895 8.815002 4.269805 0.000000 2.584219 6.559214 7.278685 6.215107 5.604399 7.366264 8.697101 5.623740 5.350989 2.731583 4.608556 2.790238 2.206704 3.440178 4.083343 4.793814 4.155247 2.137278 1.095765 3.445004 3.906168 5.024027 5.066044 5.843139 6.186423 6.346582 6.831741 5.848442 6.066782 3.519924 7.507923 4.772847 2.256592 4.849311 0.000000 5.320134 6.983791 5.776072 5.235190 5.522736 8.969779 9.322287 8.400439 7.825279 4.092362 4.662084 2.726386 2.179727 3.446535 4.832935 4.233936 2.829683 3.899194 3.429797 1.094817 2.162146 6.222749 5.692814 5.012307 5.327044 6.978088 6.594684 5.786023 5.271140 6.051855 8.442209 7.410636 4.667806 2.414338 4.363674 0.000000 4.646012 5.335458 3.739949 3.369520 3.919328 11.036265 11.635565 7.317057 6.471638 5.896244 2.753139 4.666146 3.443391 2.181010 6.937026 6.580144 5.176872 3.431516 3.905947 2.157356 1.093902 8.304981 3.886670 2.693269 7.757164 9.234326 8.988788 3.972674 3.255630 5.169137 10.673339 6.253099 6.151157 4.824419 4.999848 2.467078 0.000000 2.269267 2.630302 5.695840 3.225351 4.553547 11.423734 12.806104 4.550625 2.658996 6.698590 2.117787 6.252131 4.905994 2.651669 8.086228 8.532609 7.489849 2.696288 3.938766 4.881033 3.938430 9.113704 1.103290 3.419665 9.945589 10.427832 10.792460 2.171461 4.443034 3.059801 11.615548 3.158178 6.237986 7.762654 4.423353 5.869538 4.453234 0.000000 3.584096 2.667623 4.876151 3.161844 4.149315 13.071119 14.358876 4.709301 2.871221 8.191076 2.130551 7.561999 6.128098 3.385834 9.564118 9.855075 8.684298 3.941440 5.310971 5.783241 4.552385 10.673728 1.105834 2.730551 11.245574 11.947522 12.198652 2.153570 3.803778 3.761607 13.191883 3.514463 7.830183 8.782284 5.914866 6.676725 4.714431 1.751431 0.000000 4.958481 4.607707 2.506417 2.817213 3.282876 12.913152 13.663907 6.817351 5.801155 7.724596 2.171182 6.603154 5.235008 2.824793 8.883247 8.646002 7.252423 4.232816 5.234636 4.159210 2.799115 10.219778 3.115696 1.107534 9.861896 11.238085 11.071884 3.261436 2.163687 5.146369 12.654417 5.798560 7.808333 6.927653 6.248566 4.607519 2.145164 4.075669 3.506571 0.000000 4.763975 4.172432 2.750736 3.243801 3.059123 13.779526 14.742857 5.813325 4.702378 8.627520 2.099640 7.666586 6.215627 3.397743 9.896841 9.849778 8.506961 4.547176 5.822031 5.415066 4.015350 11.169066 2.540258 1.106630 11.143073 12.298470 12.280119 3.091071 2.129654 4.665867 13.665713 4.873956 8.536471 8.313361 6.679939 6.071305 3.699129 3.567689 2.345328 1.760414 0.000000 7.502099 10.600390 11.721019 10.172716 10.306644 2.394705 4.002333 10.248115 10.101793 2.906032 9.338695 4.234657 5.409949 8.009378 2.199179 3.504387 4.515457 6.977609 5.628617 6.673261 7.843589 1.093450 9.724795 10.475187 3.983122 2.178128 3.468458 10.077895 10.708867 8.430820 2.745069 9.577563 2.879881 5.573278 4.995234 6.877557 8.781252 9.052477 10.684963 10.587552 11.400546 0.000000 9.179984 11.786472 10.678180 10.362753 10.072593 5.853204 4.967217 12.073129 12.013980 4.480687 9.706472 4.277675 5.587031 8.312660 3.469971 2.192864 2.983270 8.015896 6.773633 5.971021 7.356778 3.984861 10.631903 10.247079 1.094923 3.463170 2.171964 10.803149 10.208841 9.888289 4.665582 11.360427 5.457298 3.037400 6.902829 5.376433 7.831172 10.460845 11.650987 9.952651 11.335274 5.077953 0.000000 10.434219 13.245347 12.858489 12.125922 11.981002 4.044694 2.550829 13.261841 13.257617 5.271040 11.470956 5.713398 7.172117 10.045584 3.893120 3.439064 4.786894 9.469255 8.100961 7.893749 9.296410 3.451477 12.231698 12.214636 2.178797 2.170785 1.094541 12.428394 12.235589 11.212397 2.653335 12.609036 6.019330 5.249297 7.918645 7.489274 9.920262 11.871887 13.261211 12.024542 13.279550 4.341644 2.522059 0.000000 2.143247 5.716563 4.464246 5.443629 2.302596 11.287460 12.474944 2.852956 3.007871 6.490352 2.636807 5.894702 4.608642 2.749424 7.787588 8.063165 6.973327 2.539164 3.634588 4.680666 3.904613 8.885294 3.368622 3.393822 9.410306 10.102700 10.329359 4.825328 3.110355 1.110008 11.343260 2.144578 6.240740 7.122930 4.015184 5.679506 4.538733 3.249771 3.552028 4.347747 3.899982 8.953760 9.833143 11.369228 0.000000 2.121550 6.710176 6.171672 6.736358 3.919436 10.258422 11.619935 2.467344 3.296532 5.953070 4.137831 5.718400 4.719693 3.844254 7.199662 7.721878 6.887318 2.923389 3.508227 5.292328 4.935369 8.099930 4.607433 5.122710 9.048778 9.357033 9.772823 6.020673 4.854091 1.104794 10.462916 2.159029 5.551714 7.264180 3.365520 6.322116 5.797465 4.080934 4.866096 6.010054 5.650244 8.014841 9.618887 10.814833 1.804576 0.000000 5.697202 0.995958 7.298798 2.412873 7.194902 13.212300 14.481805 7.887031 5.693567 8.752159 4.451153 8.246796 7.052909 5.086180 9.993287 10.307401 9.276032 5.652667 6.586709 6.639405 5.694347 10.988559 3.285545 5.020861 11.609496 12.196248 12.473039 1.970974 6.521112 6.608175 13.355873 6.547014 8.371908 9.426243 7.213773 7.267134 5.679319 3.560728 3.577686 5.018804 4.776045 10.972722 12.026075 13.489173 6.623167 7.632344 0.000000 6.429064 7.658898 0.995668 6.243263 2.411211 14.266933 14.831308 6.847119 6.935676 9.198682 4.422589 8.021887 6.813561 4.897373 10.230088 9.826819 8.446994 5.919115 6.793458 5.895545 4.882674 11.574208 5.640720 3.277303 10.904981 12.474200 12.164540 6.406023 1.971145 5.814904 13.901378 6.464119 9.411497 7.952471 7.641501 6.240862 4.454087 6.409606 5.626112 3.470619 3.618565 12.025939 10.851200 13.038452 4.707088 6.308163 8.242295 0.000000 10.788621 13.792774 14.991406 13.421849 13.580230 0.994303 2.366033 13.304223 13.281476 6.194672 12.698808 7.417702 8.704422 11.365020 5.154717 6.007641 7.337011 10.331392 8.983457 9.899008 11.135492 3.752972 13.055060 13.824247 5.697658 3.254890 4.446515 13.353663 14.019562 11.661051 1.962566 12.747215 6.237972 8.267936 8.310650 9.951477 12.027926 12.347473 14.009682 13.903459 14.758380 3.360429 6.613324 4.568869 12.225078 11.145477 14.102473 15.247955 0.000000 4.358641 7.065784 7.277021 7.866028 5.291937 13.275789 14.845059 0.995723 2.411236 9.204501 5.558856 9.012647 7.872009 6.100995 10.501021 11.103613 10.234987 5.595730 6.592933 8.210008 7.439393 11.317023 5.381635 6.256631 12.456316 12.633683 13.148489 6.829625 6.084942 3.259498 13.652268 1.970627 8.654608 10.567854 6.491829 9.263554 8.043797 4.948150 4.914549 7.350261 6.161606 11.080547 13.036240 14.202447 3.690806 3.442350 8.058201 7.398630 14.106200 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2323796 0.0493087 0.0472403</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= 332 332 332 333 333 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 26106 NPrTT= 136186 LenC2= 18883 LenP2D= 57064.</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= 356 RedAO= T EigKep= 3.70D-04 NBF= 356</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356</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= 329 330 330 330 330 MxSgAt= 50 MxSgA2= 50.</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">-1594.94731136050</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.75677202438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.190539336116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.37467198171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.617899957325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.29061386142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.084058120289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.53305195076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.242438089347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.60457801422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071526063455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.60600414311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001426128890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.60635702632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000352883206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.60647817657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121150250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.60634958902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000128587550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.60636375958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014170567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.60635369789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010061691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.60636688717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013189281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.60636730464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000417471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.60636731213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.60636731286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.60636731308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.60636731313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-1595.60636731</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.590770044523e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.916714974314e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.639854069484e+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=      403130 IEndB=      403130 NGot=   939524096 MDV=   939264699</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939264699 LenY=   939137522</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">2.46950612e+00 6.49803309e-01 -1.39599398e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023796335 0.023149623 0.014749056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009325272 0.025468734 -0.002208934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005770732 -0.029049959 0.000991233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011726357 -0.034056970 0.024176270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011849685 0.032279242 -0.023045385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015173092 0.027665930 -0.014487854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035599365 -0.008188634 0.005605218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014648250 0.009670926 -0.026327939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025506441 0.007822917 0.027283145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000116312 0.030434083 -0.011972411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006944647 0.006844237 -0.003293562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013271542 -0.007092156 0.001554928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014966934 0.000931305 0.000949038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040690814 -0.009166413 -0.001283113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013840030 0.024939455 -0.010801917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007538852 -0.026263405 0.012836904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005982553 -0.025699535 0.009887827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031762278 -0.004607179 -0.002685255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004429107 0.002618860 0.000660896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010021050 -0.013287815 -0.000776552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016390672 -0.012223042 -0.000204474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020314774 0.002072541 -0.002233233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015886828 -0.001236971 -0.007880426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006926650 -0.002835979 0.012627937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006979317 -0.002556495 0.001980500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003902251 0.017446496 -0.008954573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000864442 -0.029293790 0.014542333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001582356 0.015339196 -0.011726038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004480897 -0.004701413 0.008824820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004085316 0.001491431 -0.007877582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007816742 -0.011523426 0.005490632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006985776 -0.017372302 0.002991679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003655752 0.003494002 -0.003589017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002170832 -0.002913325 0.002620628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002369209 0.005062962 0.001894811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005303198 -0.002173699 -0.000450320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006252515 -0.002602477 -0.000267498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005460601 0.007030634 0.004850683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006415189 -0.006403271 -0.002059838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000902284 -0.009225898 -0.000445552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004599238 0.002683291 0.003781613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005634406 0.005873534 -0.002656758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000482571 -0.005228983 0.002683093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006138861 0.002659874 -0.001064657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002823658 -0.001467170 -0.009935836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008497842 0.002325958 -0.005547063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002120348 -0.001801870 0.011355481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002560329 0.001610423 -0.011511241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009558090 0.003207504 -0.001179885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006574326 0.008849018 0.002128190</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040690814</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012738692</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">-1595.65482461109</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.65484073931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016128220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.65484058204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000157272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.65484083396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000251916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.65484085977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.65484086948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.65484086969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.65484086972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-1595.65484087</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.588466892519e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.771682966275e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.568620312605e+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=      403130 IEndB=      403130 NGot=   939524096 MDV=   939264699</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939264699 LenY=   939137522</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="356">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="356">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="356">-18.834550 -18.825920 -18.822760 -18.798344 -18.798054 -18.792655 -18.783129 -18.781190 -18.751949 -14.052406 -14.039781 -10.062017 -10.053408 -10.048561 -10.025025 -9.973794 -9.972219 -9.969359 -9.962095 -9.957190 -9.956097 -9.948402 -9.935564 -9.923141 -9.920972 -9.920804 -9.920030 -9.916747 -9.916348 -9.907759 -9.904269 -9.902313 -1.041647 -1.032929 -1.029628 -1.001630 -0.974824 -0.961969 -0.952062 -0.950605 -0.920523 -0.910011 -0.887459 -0.794507 -0.776253 -0.731073 -0.722142 -0.718129 -0.711107 -0.681801 -0.676523 -0.672460 -0.649404 -0.607764 -0.587641 -0.582771 -0.573826 -0.568311 -0.558221 -0.548148 -0.526232 -0.524774 -0.499078 -0.486802 -0.479318 -0.472648 -0.470890 -0.463819 -0.455167 -0.451421 -0.440445 -0.436912 -0.433522 -0.430670 -0.425531 -0.421000 -0.417524 -0.411303 -0.407150 -0.402179 -0.398304 -0.393139 -0.391177 -0.389201 -0.381381 -0.378932 -0.374553 -0.368470 -0.365095 -0.361430 -0.353523 -0.349364 -0.347409 -0.341571 -0.335773 -0.333635 -0.323340 -0.314193 -0.306263 -0.303319 -0.299932 -0.291197 -0.289205 -0.272186 -0.263287 -0.261890 -0.255558 -0.251507 -0.250175 -0.245473 -0.228018 -0.222638 -0.214016 -0.199601 -0.180655 -0.088249 -0.076668 -0.068272 -0.063109 -0.055143 -0.050315 -0.028856 0.011032 0.016036 0.021242 0.027382 0.035307 0.042737 0.047729 0.049104 0.063668 0.079125 0.091609 0.098150 0.102751 0.109100 0.110344 0.113808 0.118160 0.119895 0.127762 0.130298 0.134295 0.138582 0.145690 0.146508 0.150784 0.154914 0.156558 0.159760 0.162749 0.171031 0.173391 0.179812 0.189077 0.192436 0.197145 0.202413 0.212025 0.216767 0.219508 0.223802 0.224962 0.232203 0.239018 0.239900 0.246264 0.248686 0.257499 0.258574 0.270968 0.276300 0.276694 0.281286 0.283318 0.291655 0.296729 0.299514 0.304801 0.314148 0.315901 0.325026 0.326332 0.329507 0.334123 0.335811 0.341009 0.350922 0.351808 0.356993 0.359216 0.362925 0.364995 0.369899 0.374173 0.376894 0.379175 0.384505 0.391593 0.394830 0.399590 0.406854 0.410100 0.414858 0.416448 0.417671 0.419902 0.429212 0.433893 0.439202 0.443596 0.452564 0.454630 0.457232 0.459669 0.470069 0.472010 0.473686 0.478568 0.491970 0.497044 0.513240 0.516788 0.521244 0.527328 0.539376 0.560515 0.570827 0.581463 0.584324 0.585740 0.589683 0.596224 0.600990 0.605400 0.610810 0.620640 0.625705 0.628738 0.634135 0.639612 0.646113 0.652224 0.666241 0.668145 0.669663 0.681528 0.684462 0.702799 0.711180 0.725018 0.727866 0.746571 0.751731 0.757669 0.764717 0.779578 0.788079 0.794310 0.801977 0.805891 0.817772 0.821992 0.827183 0.836140 0.840372 0.848436 0.850591 0.857537 0.865604 0.866654 0.893920 0.898144 0.905558 0.911615 0.914049 0.926028 0.942777 0.949878 0.957311 0.962710 0.972852 0.984084 1.001297 1.008197 1.010568 1.011817 1.027469 1.038211 1.050337 1.064563 1.072579 1.083633 1.089135 1.102891 1.111475 1.122603 1.156768 1.162057 1.186699 1.205470 1.212597 1.223252 1.229008 1.276267 1.309331 1.321013 1.351808 1.361256 1.373782 1.403448 1.441009 1.460770 1.498234 1.537689 1.555759 1.560125 1.599732 1.611316 1.681803 1.691260 1.705540 1.736597 1.765850 22.260779 22.344288 22.377478 22.397520 22.399523 22.482401 22.506918 22.561796 22.566451 22.571765 22.581541 22.594897 22.605554 22.641929 22.645540 22.688970 22.727359 22.742570 22.745892 22.782116 22.795863 31.513046 31.554328 41.430877 41.432228 41.438949 41.473431 41.510542 41.515211 41.522602 41.555625 41.557007</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="356">29.116030 29.116130 29.116073 29.116399 29.117037 29.116902 29.117052 29.117101 29.117275 22.044725 22.047561 15.957405 15.957570 15.957244 15.956667 15.954816 15.956502 15.956354 15.955102 15.955067 15.955826 15.953434 15.953653 15.952840 15.953540 15.954432 15.953973 15.953291 15.953773 15.954832 15.954873 15.953561 2.514136 2.507845 2.511367 2.501071 2.494904 2.851362 2.859103 2.840885 2.847384 1.810333 1.884826 1.547294 1.571260 1.674267 1.602344 1.610193 1.676157 1.699384 1.699202 1.716493 1.774419 1.724625 1.803846 1.810535 1.744994 1.725555 1.622895 1.612778 1.645632 1.652566 1.452188 1.514707 1.518551 1.470899 1.519158 1.666930 1.504528 1.729168 1.650639 1.598655 1.551104 1.935425 1.970295 1.965597 1.816147 1.878921 1.783729 1.391687 1.581211 1.387917 1.796033 1.377799 1.428678 1.610529 1.576108 1.650053 1.803158 1.943757 1.943536 1.999882 2.012258 1.472868 1.761099 1.467113 1.979784 1.814743 1.483597 1.554073 2.172919 2.409110 2.376780 1.469253 2.288514 2.340454 1.450862 2.250383 2.267957 2.090697 1.784520 2.466247 1.518806 1.496852 1.552872 1.716091 2.215439 2.290218 2.245751 1.774355 1.585997 1.537232 1.888422 1.637296 1.821291 1.633340 1.708391 1.491888 1.765654 1.629733 1.407620 1.597098 1.685343 1.613980 1.288238 2.082978 1.631888 1.724800 1.626680 1.782480 1.976324 1.253357 1.978390 1.839293 1.716878 1.857817 1.572881 2.083625 1.776591 2.145859 1.765889 1.748698 1.600789 1.404698 1.844068 1.450793 1.731717 1.704844 1.670780 1.512950 1.707861 1.449206 1.740449 1.428359 1.351095 1.630761 1.676348 1.974221 1.598827 1.496267 1.491695 1.628580 1.674301 1.658170 1.487645 1.626773 1.715009 2.209196 1.719391 1.611822 1.771383 1.609916 1.768614 1.835840 1.712231 1.687819 2.020751 2.244490 1.545879 1.730892 2.009913 1.822183 1.833812 1.967512 1.775782 2.180321 1.774054 1.913209 1.787061 2.087834 1.865599 2.074063 2.209907 2.121921 1.749583 1.836004 2.031540 2.111579 2.045818 1.744916 1.837282 2.596059 2.366522 2.508736 1.898528 2.817517 2.441604 2.273567 2.815579 2.339834 2.224264 2.172992 2.244378 2.097884 1.828047 2.213935 2.212472 2.336722 2.727840 2.478653 2.459431 2.520731 2.500546 2.613450 2.391299 2.610548 2.958918 2.421271 2.591939 2.518245 2.432491 2.441457 2.322876 2.506249 2.589815 2.536546 2.707282 2.396988 2.487100 2.381033 2.262500 2.679602 2.418605 2.741625 2.852411 2.435375 2.464428 2.518157 2.691713 2.595324 2.560382 2.838814 2.619282 3.000243 2.910567 2.749526 2.727737 2.774708 2.701790 2.683975 2.819558 2.811248 2.848381 2.757668 2.821810 2.850805 2.862053 2.825907 2.801394 2.731225 2.737342 2.811182 2.971223 2.875831 2.864247 2.865053 2.945481 2.882115 2.877169 2.841682 2.894277 2.806291 2.818772 2.981565 2.845695 2.921528 2.859429 2.996323 3.027271 2.808676 3.000920 2.699519 2.709942 2.826887 2.769938 2.926514 2.869343 2.888282 2.849717 2.888808 2.985574 2.967438 3.335561 3.924107 4.263823 4.743359 4.827958 4.839587 4.549731 5.173116 5.158940 5.194016 5.180480 5.424751 57.410460 57.406625 57.404484 57.403323 57.407623 57.407935 57.410663 57.403217 57.393673 57.398672 57.393483 57.407849 57.391153 57.406334 57.396527 57.394943 57.400203 57.398684 57.395416 57.382885 57.381319 80.071925 80.070604 105.854854 105.854554 105.854649 105.853342 105.842386 105.842412 105.841683 105.840909 105.841215</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.588466892519D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT38054.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T01:26:41.000+02:00</scalar>
               </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="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.296092 -0.372012 -0.391739 -0.217916 -0.215485 -0.440034 -0.252715 -0.399316 -0.190213 -0.473386 -0.186110 0.310675 0.445221 0.354240 0.215885 0.329644 -0.547694 0.287723 -0.601897 -0.469999 -0.374464 -0.485713 -0.486234 -0.514156 -0.431938 0.290065 -0.406685 0.182006 0.196121 -0.337486 0.092940 0.156761 0.314514 0.265121 0.237968 0.250256 0.249038 0.317368 0.234526 0.269977 0.260822 0.276032 0.245563 0.268961 0.269417 0.232988 0.377562 0.384635 0.383115 0.392140</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="110">-18.79265 -18.78313 -18.78119 -18.75195 -14.05241 -14.03978 -10.06202 -10.05341 -10.04856 -10.02502 -9.97379 -9.97222 -9.96936 -9.96210 -9.95719 -9.95610 -9.94840 -9.93556 -9.92314 -9.92097 -9.92080 -9.92003 -9.91675 -9.91635 -9.90776 -9.90427 -9.90231 -1.04165 -1.03293 -1.02963 -1.00163 -0.97482 -0.96197 -0.95206 -0.95061 -0.92052 -0.91001 -0.88746 -0.79451 -0.77625 -0.73107 -0.72214 -0.71813 -0.71111 -0.68180 -0.67652 -0.67246 -0.64940 -0.60776 -0.58764 -0.58277 -0.57383 -0.56831 -0.55822 -0.54815 -0.52623 -0.52477 -0.49908 -0.48680 -0.47932 -0.47265 -0.47089 -0.46382 -0.45517 -0.45142 -0.44044 -0.43691 -0.43352 -0.43067 -0.42553 -0.42100 -0.41752 -0.41130 -0.40715 -0.40218 -0.39830 -0.39314 -0.39118 -0.38920 -0.38138 -0.37893 -0.37455 -0.36847 -0.36510 -0.36143 -0.35352 -0.34936 -0.34741 -0.34157 -0.33577 -0.33364 -0.32334 -0.31419 -0.30626 -0.30332 -0.29993 -0.29120 -0.28921 -0.27219 -0.26329 -0.26189 -0.25556 -0.25151 -0.25018 -0.24547 -0.22802 -0.22264 -0.21402 -0.19960 -0.18066</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="241">-0.08825 -0.07667 -0.06827 -0.06311 -0.05514 -0.05031 -0.02886 0.01103 0.01604 0.02124 0.02738 0.03531 0.04274 0.04773 0.04910 0.06367 0.07913 0.09161 0.09815 0.10275 0.10910 0.11034 0.11381 0.11816 0.11990 0.12776 0.13030 0.13430 0.13858 0.14569 0.14651 0.15078 0.15491 0.15656 0.15976 0.16275 0.17103 0.17339 0.17981 0.18908 0.19244 0.19715 0.20241 0.21203 0.21677 0.21951 0.22380 0.22496 0.23220 0.23902 0.23990 0.24626 0.24869 0.25750 0.25857 0.27097 0.27630 0.27669 0.28129 0.28332 0.29166 0.29673 0.29951 0.30480 0.31415 0.31590 0.32503 0.32633 0.32951 0.33412 0.33581 0.34101 0.35092 0.35181 0.35699 0.35922 0.36292 0.36499 0.36990 0.37417 0.37689 0.37917 0.38451 0.39159 0.39483 0.39959 0.40685 0.41010 0.41486 0.41645 0.41767 0.41990 0.42921 0.43389 0.43920 0.44360 0.45256 0.45463 0.45723 0.45967 0.47007 0.47201 0.47369 0.47857 0.49197 0.49704 0.51324 0.51679 0.52124 0.52733 0.53938 0.56052 0.57083 0.58146 0.58432 0.58574 0.58968 0.59622 0.60099 0.60540 0.61081 0.62064 0.62571 0.62874 0.63414 0.63961 0.64611 0.65222 0.66624 0.66815 0.66966 0.68153 0.68446 0.70280 0.71118 0.72502 0.72787 0.74657 0.75173 0.75767 0.76472 0.77958 0.78808 0.79431 0.80198 0.80589 0.81777 0.82199 0.82718 0.83614 0.84037 0.84844 0.85059 0.85754 0.86560 0.86665 0.89392 0.89814 0.90556 0.91161 0.91405 0.92603 0.94278 0.94988 0.95731 0.96271 0.97285 0.98408 1.00130 1.00820 1.01057 1.01182 1.02747 1.03821 1.05034 1.06456 1.07258 1.08363 1.08913 1.10289 1.11147 1.12260 1.15677 1.16206 1.18670 1.20547 1.21260 1.22325 1.22901 1.27627 1.30933 1.32101 1.35181 1.36126 1.37378 1.40345 1.44101 1.46077 1.49823 1.53769 1.55576 1.56012 1.59973 1.61132 1.68180 1.69126 1.70554 1.73660 1.76585 22.26078 22.34429 22.37748 22.39752 22.39952 22.48240 22.50692 22.56180 22.56645 22.57177 22.58154 22.59490 22.60555 22.64193 22.64554 22.68897 22.72736 22.74257 22.74589 22.78212 22.79586 31.51305 31.55433 41.43088 41.43223 41.43895 41.47343 41.51054 41.51521 41.52260 41.55562 41.55701</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="356">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="356">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="356">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  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  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="356">1.13233 0.85940 0.93910 0.92870 1.25422 1.10017 1.07262 0.39750 0.31766 0.29931 1.13237 0.85937 0.95506 0.88799 1.24504 1.19074 1.00869 0.48991 0.41486 0.21743 1.13237 0.85937 0.95513 0.88758 1.24069 1.11402 1.09041 0.48596 0.34290 0.29835 1.13254 0.85916 0.97595 0.86036 1.03448 1.05565 1.28465 0.37388 0.23118 0.43237 1.13254 0.85915 0.97659 0.85624 1.03599 1.15581 1.18446 0.35849 0.35389 0.31872 1.13236 0.85939 0.95140 0.89542 1.14425 1.03791 1.26248 0.37390 0.28252 0.51395 1.13253 0.85917 0.97467 0.85770 1.08605 1.24892 1.03984 0.24016 0.43304 0.38772 1.13238 0.85936 0.95552 0.88892 1.15191 1.15245 1.13799 0.37892 0.38815 0.36886 1.13254 0.85915 0.97809 0.85495 1.11147 1.14293 1.11965 0.33819 0.39811 0.29080 1.15911 0.83112 0.82223 0.75351 0.97241 1.00311 1.14761 0.16590 0.20499 0.44260 1.15909 0.83117 0.80135 0.75470 0.92648 1.03521 1.12882 0.05331 0.15025 0.35201 1.17437 0.81393 0.76195 0.34981 0.90976 0.84228 0.82139 -0.13297 -0.04304 0.20575 1.17430 0.81386 0.74993 0.45394 0.90199 0.91926 0.80099 -0.09370 -0.34127 0.20046 1.17435 0.81393 0.75708 0.35982 0.82427 0.93759 0.81893 -0.11575 -0.10883 0.19910 1.17431 0.81389 0.75868 0.31678 0.84272 0.92152 0.83330 -0.03078 -0.06365 0.19574 1.17434 0.81391 0.75562 0.42083 0.93118 0.89031 0.79445 -0.13509 -0.16048 0.20224 1.17425 0.81406 0.73493 0.59085 0.88895 0.92744 0.83595 0.06910 0.20921 0.26699 1.17439 0.81381 0.76138 0.36726 0.92411 0.77963 0.83920 -0.01766 -0.01534 0.18937 1.17432 0.81392 0.74398 0.58452 0.91556 0.92867 0.79016 0.18924 0.15440 0.25242 1.17435 0.81396 0.74781 0.59475 0.92104 0.92958 0.76847 0.11133 0.14009 0.23502 1.17433 0.81395 0.74767 0.55708 0.92741 0.92466 0.77695 0.04950 0.12041 0.24371 1.17431 0.81399 0.74309 0.59861 0.90746 0.94581 0.77871 0.08096 0.20726 0.23246 1.17425 0.81412 0.73097 0.69762 0.95598 0.90607 0.80448 0.23919 0.13589 0.06793 1.17424 0.81419 0.73256 0.66861 0.90701 0.89680 0.86453 0.17943 0.15647 0.09379 1.17435 0.81405 0.74755 0.56823 0.90829 0.93518 0.77655 0.04866 0.19782 0.24701 1.17432 0.81402 0.75212 0.44003 0.88772 0.90978 0.82136 -0.17635 -0.14557 0.22696 1.17438 0.81403 0.75133 0.56341 0.95318 0.89709 0.75882 0.17051 0.07931 0.22436 1.17473 0.81389 0.81507 0.23589 0.70731 0.82698 0.87550 0.16906 0.07378 0.10588 1.17472 0.81390 0.81392 0.23476 0.71877 0.76962 0.92296 0.15487 0.07386 0.11664 1.17434 0.81407 0.74346 0.67127 0.87785 0.97014 0.76716 0.12088 0.15445 0.06919 1.17464 0.81382 0.80393 0.25437 0.91763 0.79061 0.73054 0.13456 0.11412 0.17956 1.17469 0.81398 0.81495 0.22316 0.84020 0.78813 0.79229 0.14539 0.14098 0.06234 0.49245 0.18538 0.51351 0.23052 0.51301 0.24814 0.51583 0.24709 0.51535 0.24660 0.49732 0.15892 0.50576 0.22517 0.50579 0.21556 0.50670 0.22529 0.51003 0.20953 0.51517 0.24100 0.51074 0.22274 0.49485 0.18969 0.50835 0.24052 0.47195 0.14740 0.47089 0.14218 0.47338 0.14562 0.47181 0.14516</matrix>
                     </module>
                  </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="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.301006 -0.401468 -0.406774 -0.240209 -0.231886 -0.453574 -0.259783 -0.414464 -0.225887 -0.502589 -0.192407 0.296755 0.420248 0.339522 0.237499 0.312703 -0.511735 0.183853 -0.547197 -0.436418 -0.335681 -0.482665 -0.526517 -0.487634 -0.417686 0.295618 -0.386429 0.201906 0.205990 -0.362817 0.086218 0.203884 0.322173 0.255972 0.238850 0.237084 0.238057 0.343762 0.269068 0.278657 0.268016 0.280444 0.243828 0.266514 0.315460 0.251130 0.380647 0.386933 0.381006 0.383030</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.80505779e+00 3.81462619e-02 -4.73545450e-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">7.1297 0.0970 -1.2036</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.2313</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-203.0889 -167.8222 -177.1140</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.0937 -8.6963 4.4310</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.4138 14.8528 5.5610 -13.0937 -8.6963 4.4310</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">579.6933 2.6306 59.5270 -45.3643 88.8334 -33.8994 83.8668 3.9161 -63.8340 -23.0869</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-25740.2203 -2965.8221 -1849.5351 -1160.4612 87.1559 -163.8192 40.1656 641.1512 253.4539 -3673.1989 -3755.5124 -809.8758 134.0442 -243.5017 -141.3660</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">-1595.6548409</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.855E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.096E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-15.1771862,11.0427056,4.1344806,-9.7348576,-6.4654523,3.2943498</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C21H18N2O9)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.8050578 0.0381463 -0.4735455</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.15584025"
                        y3="1.93677568"
                        z3="-0.34049268">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003856 0.000004487 0.000007016</array>
                     </property>
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
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                  <bond atomRefs2="a26 a27" order="S"/>
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                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">424.2326999999997</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H18N2O9/c24-18(25)8-23(9-19(26)27)16-4-3-12(7-17(16)32-10-20(28)29)14-5-11-1-2-13(21(30)31)6-15(11)22-14/h1-7,22,24,26,28,30H,8-10H2">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131881</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-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">
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                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H18N2O9)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        x3="4.88349"
                        y3="0.83155"
                        z3="3.49256"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.05783"
                        y3="-2.98768"
                        z3="-2.07762"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.15972"
                        y3="-1.27839"
                        z3="2.83561"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.09223"
                        y3="-0.94903"
                        z3="-2.6296"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-7.64569"
                        y3="2.16893"
                        z3="0.76827"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-8.97678"
                        y3="0.30805"
                        z3="0.37301"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.20915"
                        y3="3.66512"
                        z3="-2.75393"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.6455"
                        y3="3.30705"
                        z3="-0.49797"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.79123"
                        y3="0.36259"
                        z3="0.28009"/>
                  <atom elementType="N"
                        id="a11"
                        x3="3.78793"
                        y3="-0.35994"
                        z3="0.15449"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.97269"
                        y3="-0.75579"
                        z3="0.0363"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.50922"
                        y3="-0.65843"
                        z3="0.03261"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.36894"
                        y3="-0.49158"
                        z3="0.08833"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.13794"
                        y3="-0.01373"
                        z3="0.22352"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.1710"
                        y3="-1.42658"
                        z3="-0.07967"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.80642"
                        y3="-1.8664"
                        z3="-0.19022"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.55697"
                        y3="0.6639"
                        z3="-0.13536"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.15597"
                        y3="0.5871"
                        z3="-0.1390"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.29602"
                        y3="-1.82006"
                        z3="0.18952"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.69857"
                        y3="-1.73759"
                        z3="0.21883"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.30121"
                        y3="0.74948"
                        z3="0.41256"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.34842"
                        y3="0.55166"
                        z3="1.15876"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.61852"
                        y3="-1.48958"
                        z3="-0.25428"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.43478"
                        y3="-2.07004"
                        z3="-0.20742"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.5442"
                        y3="0.08076"
                        z3="0.28556"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.60277"
                        y3="-1.31803"
                        z3="-0.02414"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.43118"
                        y3="-0.0922"
                        z3="2.54662"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.5318"
                        y3="-1.7327"
                        z3="-1.76251"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.82835"
                        y3="2.06525"
                        z3="-1.64911"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-7.82355"
                        y3="0.80085"
                        z3="0.46571"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.96733"
                        y3="3.05935"
                        z3="-1.51496"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.45181"
                        y3="1.28273"
                        z3="0.55233"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.46789"
                        y3="-2.86907"
                        z3="-0.44442"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.39338"
                        y3="1.51294"
                        z3="-0.34327"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.18518"
                        y3="-2.79218"
                        z3="0.33811"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.27692"
                        y3="-2.64825"
                        z3="0.4000"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.7485"
                        y3="1.47623"
                        z3="1.20899"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.3619"
                        y3="0.88574"
                        z3="0.86874"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.40825"
                        y3="-2.43685"
                        z3="0.27966"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.6772"
                        y3="-1.25695"
                        z3="-0.03127"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.28006"
                        y3="1.81735"
                        z3="0.64674"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.49338"
                        y3="-3.13779"
                        z3="-0.44266"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.59187"
                        y3="-1.77846"
                        z3="-0.11196"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.24925"
                        y3="1.09262"
                        z3="-1.9792"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.10627"
                        y3="2.42255"
                        z3="-2.40508"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.9372"
                        y3="0.39771"
                        z3="4.38745"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.03654"
                        y3="-3.12477"
                        z3="-3.06357"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-8.54497"
                        y3="2.57991"
                        z3="0.87335"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.00145"
                        y3="4.26395"
                        z3="-2.68239"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a47" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a48" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a49" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a50" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
               </bondArray>
               <formula concise="C 21 H 18 N 2 O 9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">424.2326999999997</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/C21H18N2O9/c24-18(25)8-23(9-19(26)27)16-4-3-12(7-17(16)32-10-20(28)29)14-5-11-1-2-13(21(30)31)6-15(11)22-14/h1-7,22,24,26,28,30H,8-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,27,20,21,17,22,19,23,24,30,16,13,26,12,15,14,18,28,29,32,31,10,11,2,4,3,5,8,9,6,7,1/E:(8,9)(18,19)(24,26)(25,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,27.1,29.1,31.1/rA:50OOOO1O1OO1OO1NNC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s11;s10;s15;s12s16;s1s14;s13s18;s13;s14s20;s15;s11;s11;s16;s22;s25s26;s2s4s23;s3s5s24;s1;s6s7s26;s8s9s30;s10;s17;s19;s20;s21;s23;s23;s24;s24;s22;s25;s27;s30;s30;s2;s3;s6;s8;/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-32558.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=000131881-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000131881</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000178 0.000045 0.099132 0.024465</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">-1.309385e-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">3018.9409524767</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">356</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">840</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">356</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">115</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">115</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.15584"
                                 y3="1.936776"
                                 z3="-0.340493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.883493"
                                 y3="0.831549"
                                 z3="3.492558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.057828"
                                 y3="-2.987679"
                                 z3="-2.077616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.159719"
                                 y3="-1.278387"
                                 z3="2.835614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.092225"
                                 y3="-0.949027"
                                 z3="-2.629597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-7.645695"
                                 y3="2.168927"
                                 z3="0.768269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-8.976784"
                                 y3="0.308054"
                                 z3="0.37301">
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                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a47" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a48" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a49" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a50" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 N 2 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">424.2326999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18N2O9/c24-18(25)8-23(9-19(26)27)16-4-3-12(7-17(16)32-10-20(28)29)14-5-11-1-2-13(21(30)31)6-15(11)22-14/h1-7,22,24,26,28,30H,8-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,27,20,21,17,22,19,23,24,30,16,13,26,12,15,14,18,28,29,32,31,10,11,2,4,3,5,8,9,6,7,1/E:(8,9)(18,19)(24,26)(25,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,27.1,29.1,31.1/rA:50OOOO1O1OO1OO1NNC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s11;s10;s15;s12s16;s1s14;s13s18;s13;s14s20;s15;s11;s11;s16;s22;s25s26;s2s4s23;s3s5s24;s1;s6s7s26;s8s9s30;s10;s17;s19;s20;s21;s23;s23;s24;s24;s22;s25;s27;s30;s30;s2;s3;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.744713 5.240372 4.256880 3.621559 3.803282 10.142878 10.870674 6.658040 5.886135 4.957094 2.503493 3.804656 2.464463 1.420897 6.085767 5.885379 4.525352 2.431596 2.812793 1.405281 0.000000 7.588431 10.640546 11.290565 9.974594 10.018789 2.763694 3.702202 10.439081 10.310534 2.543069 9.160224 3.672380 5.008963 7.776661 1.404065 2.500973 3.664708 6.880556 5.487382 6.162886 7.431005 0.000000 2.995611 2.410657 4.848123 2.489281 4.082809 12.108952 13.350568 5.002211 3.228809 7.195996 1.467550 6.551774 5.131191 2.480423 8.556437 8.833323 7.671920 3.078885 4.388851 4.794416 3.625713 9.680450 0.000000 4.220444 4.415499 2.400386 3.130902 2.492251 12.839056 13.727979 5.743403 4.802893 7.656406 1.460506 6.638302 5.202581 2.484755 8.892814 8.791487 7.434775 3.744965 4.923439 4.357782 2.968415 10.191127 2.497255 0.000000 8.584272 11.339123 10.697405 10.096588 9.893806 4.879440 4.305581 11.505739 11.428448 3.625419 9.386888 3.711154 5.129463 7.967243 2.468984 1.423898 2.636292 7.507603 6.190438 5.749959 7.153798 2.889959 10.220106 10.070154 0.000000 8.917816 11.892885 12.231392 11.087107 11.076647 2.409719 2.444745 11.735443 11.671855 3.763540 10.342351 4.654096 6.085343 8.933673 2.408911 2.835053 4.241319 8.133027 6.732677 7.100064 8.441212 1.417162 10.937700 11.285558 2.469770 0.000000 9.349174 12.203362 11.957175 11.136019 11.013967 3.724842 2.904791 12.213969 12.171251 4.176702 10.436301 4.664478 6.129410 9.010394 2.799623 2.434822 3.839345 8.397719 7.023053 6.920327 8.315483 2.481802 11.172439 11.224965 1.401184 1.433856 0.000000 4.198725 1.397395 5.491812 1.250698 5.257586 12.414750 13.588898 6.500959 4.568410 7.583347 2.491526 6.910252 5.572103 3.233496 8.878780 9.092603 7.938563 4.003221 5.094247 5.063690 3.948800 9.999094 1.532172 3.135725 10.432332 11.207193 11.395586 0.000000 4.596991 5.857877 1.396776 4.635465 1.248684 13.035293 13.827759 5.497581 5.197216 7.886011 2.472387 6.818980 5.457868 3.105466 9.058895 8.869295 7.505958 4.152219 5.212014 4.664750 3.457299 10.372081 3.712908 1.530154 10.092807 11.408810 11.277078 4.611926 0.000000 1.476909 5.672951 5.539517 5.750234 3.412415 10.749891 12.105287 2.384700 2.483791 6.180661 3.171007 5.817982 4.624495 3.125244 7.507208 7.977904 7.024019 2.423144 3.406901 4.988881 4.384879 8.489490 3.533507 4.217470 9.351919 9.773735 10.150524 4.982745 4.164009 0.000000 10.076138 13.062610 13.665700 12.391064 12.434979 1.412382 1.257530 12.781080 12.754878 5.054778 11.673504 6.069600 7.471048 10.281034 3.782315 4.312769 5.719794 9.400753 8.005258 8.536558 9.857756 2.523430 12.194228 12.671610 3.794906 1.479094 2.493968 12.462186 12.807751 10.933172 0.000000 2.433319 5.556768 6.170281 6.146582 4.162347 11.868796 13.367279 1.400169 1.247208 7.494855 3.809303 7.228111 6.021322 4.211239 8.840904 9.402982 8.479481 3.667603 4.746761 6.339754 5.582466 9.744566 3.685445 4.765094 10.789806 11.072766 11.537373 5.161765 4.831526 1.517732 12.167530 0.000000 4.738707 7.915502 9.030377 7.448828 7.611164 5.273368 6.599806 7.808679 7.454714 1.017836 6.464592 2.156714 2.794976 5.157821 2.152204 3.270386 3.254864 4.114141 2.786104 4.160472 5.143850 2.902232 6.866242 7.637144 4.551525 4.273590 4.932214 7.296788 7.951232 5.773975 5.394009 6.973909 0.000000 6.669767 9.123438 7.701803 7.563995 7.176115 7.325416 7.288899 9.623524 9.420593 3.327622 6.766803 2.223119 2.991800 5.415822 3.374639 2.261509 1.088382 5.364406 4.350058 3.023482 4.368008 4.675037 7.793171 7.221937 3.081731 5.084357 4.436172 8.015880 7.212787 7.338182 6.555895 8.815001 4.269805 0.000000 2.584219 6.559213 7.278686 6.215107 5.604399 7.366264 8.697101 5.623740 5.350989 2.731584 4.608556 2.790239 2.206705 3.440179 4.083343 4.793814 4.155248 2.137278 1.095765 3.445004 3.906168 5.024028 5.066044 5.843139 6.186424 6.346582 6.831741 5.848443 6.066782 3.519923 7.507923 4.772847 2.256592 4.849310 0.000000 5.320134 6.983791 5.776073 5.235189 5.522735 8.969779 9.322287 8.400439 7.825280 4.092362 4.662084 2.726386 2.179727 3.446535 4.832935 4.233936 2.829683 3.899193 3.429797 1.094817 2.162145 6.222749 5.692814 5.012306 5.327044 6.978088 6.594683 5.786024 5.271140 6.051854 8.442209 7.410636 4.667806 2.414338 4.363674 0.000000 4.646013 5.335458 3.739949 3.369519 3.919327 11.036265 11.635565 7.317056 6.471639 5.896245 2.753139 4.666146 3.443390 2.181010 6.937027 6.580144 5.176872 3.431516 3.905947 2.157356 1.093902 8.304981 3.886669 2.693269 7.757164 9.234327 8.988788 3.972674 3.255630 5.169136 10.673339 6.253099 6.151158 4.824419 4.999849 2.467078 0.000000 2.269268 2.630302 5.695840 3.225351 4.553546 11.423734 12.806104 4.550624 2.658997 6.698591 2.117786 6.252131 4.905994 2.651669 8.086228 8.532609 7.489849 2.696289 3.938766 4.881033 3.938429 9.113704 1.103290 3.419664 9.945589 10.427833 10.792460 2.171461 4.443034 3.059800 11.615548 3.158178 6.237986 7.762654 4.423353 5.869538 4.453234 0.000000 3.584096 2.667623 4.876151 3.161844 4.149315 13.071120 14.358875 4.709300 2.871221 8.191076 2.130551 7.561999 6.128097 3.385834 9.564118 9.855075 8.684298 3.941440 5.310971 5.783241 4.552385 10.673728 1.105833 2.730551 11.245574 11.947522 12.198651 2.153570 3.803778 3.761607 13.191882 3.514463 7.830183 8.782283 5.914866 6.676724 4.714430 1.751431 0.000000 4.958481 4.607707 2.506418 2.817212 3.282876 12.913153 13.663907 6.817351 5.801156 7.724596 2.171183 6.603154 5.235008 2.824793 8.883247 8.646002 7.252424 4.232816 5.234636 4.159210 2.799116 10.219778 3.115696 1.107534 9.861896 11.238085 11.071884 3.261436 2.163688 5.146369 12.654417 5.798560 7.808334 6.927652 6.248566 4.607519 2.145164 4.075669 3.506571 0.000000 4.763976 4.172432 2.750736 3.243801 3.059123 13.779526 14.742857 5.813325 4.702378 8.627521 2.099640 7.666586 6.215627 3.397743 9.896842 9.849778 8.506961 4.547177 5.822031 5.415066 4.015351 11.169066 2.540258 1.106630 11.143073 12.298470 12.280119 3.091071 2.129654 4.665867 13.665713 4.873956 8.536471 8.313361 6.679940 6.071305 3.699129 3.567689 2.345328 1.760414 0.000000 7.502099 10.600390 11.721019 10.172716 10.306644 2.394705 4.002333 10.248115 10.101793 2.906031 9.338695 4.234657 5.409949 8.009379 2.199178 3.504387 4.515457 6.977609 5.628617 6.673261 7.843589 1.093450 9.724795 10.475187 3.983123 2.178127 3.468458 10.077896 10.708867 8.430820 2.745069 9.577563 2.879881 5.573278 4.995234 6.877556 8.781252 9.052477 10.684964 10.587552 11.400546 0.000000 9.179984 11.786472 10.678180 10.362753 10.072593 5.853205 4.967217 12.073129 12.013981 4.480687 9.706472 4.277675 5.587032 8.312660 3.469972 2.192865 2.983270 8.015896 6.773633 5.971021 7.356778 3.984861 10.631903 10.247078 1.094923 3.463170 2.171965 10.803150 10.208841 9.888289 4.665582 11.360427 5.457299 3.037400 6.902830 5.376433 7.831172 10.460845 11.650987 9.952652 11.335274 5.077953 0.000000 10.434220 13.245348 12.858490 12.125922 11.981002 4.044694 2.550829 13.261842 13.257618 5.271040 11.470957 5.713398 7.172117 10.045585 3.893120 3.439065 4.786895 9.469255 8.100961 7.893750 9.296410 3.451477 12.231699 12.214636 2.178798 2.170785 1.094541 12.428395 12.235589 11.212397 2.653335 12.609037 6.019331 5.249297 7.918645 7.489275 9.920263 11.871888 13.261211 12.024543 13.279550 4.341644 2.522060 0.000000 2.143247 5.716563 4.464246 5.443629 2.302595 11.287460 12.474944 2.852956 3.007871 6.490353 2.636807 5.894702 4.608642 2.749424 7.787588 8.063165 6.973328 2.539164 3.634588 4.680666 3.904614 8.885294 3.368622 3.393821 9.410306 10.102701 10.329359 4.825328 3.110355 1.110008 11.343260 2.144578 6.240740 7.122929 4.015184 5.679506 4.538733 3.249770 3.552028 4.347747 3.899982 8.953761 9.833144 11.369228 0.000000 2.121549 6.710176 6.171672 6.736358 3.919436 10.258422 11.619934 2.467344 3.296532 5.953070 4.137831 5.718401 4.719693 3.844254 7.199662 7.721878 6.887318 2.923389 3.508227 5.292328 4.935370 8.099931 4.607433 5.122709 9.048779 9.357034 9.772823 6.020673 4.854091 1.104795 10.462917 2.159029 5.551714 7.264179 3.365519 6.322116 5.797466 4.080933 4.866096 6.010054 5.650244 8.014841 9.618887 10.814833 1.804576 0.000000 5.697203 0.995958 7.298799 2.412874 7.194902 13.212300 14.481804 7.887031 5.693567 8.752159 4.451153 8.246796 7.052908 5.086179 9.993288 10.307401 9.276032 5.652667 6.586709 6.639405 5.694347 10.988559 3.285546 5.020861 11.609497 12.196248 12.473039 1.970974 6.521112 6.608175 13.355872 6.547014 8.371908 9.426242 7.213773 7.267134 5.679319 3.560728 3.577686 5.018804 4.776045 10.972722 12.026075 13.489173 6.623167 7.632344 0.000000 6.429064 7.658898 0.995667 6.243263 2.411210 14.266934 14.831308 6.847119 6.935676 9.198683 4.422589 8.021888 6.813561 4.897373 10.230089 9.826820 8.446994 5.919115 6.793457 5.895545 4.882675 11.574208 5.640720 3.277303 10.904982 12.474201 12.164541 6.406023 1.971145 5.814904 13.901378 6.464118 9.411497 7.952471 7.641502 6.240862 4.454087 6.409606 5.626112 3.470619 3.618564 12.025939 10.851201 13.038453 4.707088 6.308163 8.242295 0.000000 10.788621 13.792774 14.991406 13.421848 13.580230 0.994303 2.366032 13.304223 13.281477 6.194671 12.698808 7.417702 8.704422 11.365020 5.154716 6.007640 7.337011 10.331391 8.983457 9.899008 11.135491 3.752972 13.055060 13.824247 5.697658 3.254889 4.446514 13.353663 14.019562 11.661051 1.962566 12.747215 6.237972 8.267935 8.310650 9.951476 12.027925 12.347473 14.009682 13.903459 14.758380 3.360429 6.613324 4.568869 12.225078 11.145477 14.102473 15.247954 0.000000 4.358641 7.065784 7.277020 7.866028 5.291937 13.275789 14.845058 0.995723 2.411236 9.204501 5.558856 9.012647 7.872008 6.100994 10.501021 11.103612 10.234986 5.595729 6.592933 8.210008 7.439393 11.317023 5.381635 6.256630 12.456316 12.633683 13.148489 6.829625 6.084941 3.259498 13.652267 1.970627 8.654607 10.567853 6.491828 9.263553 8.043797 4.948150 4.914549 7.350261 6.161607 11.080547 13.036240 14.202447 3.690805 3.442350 8.058201 7.398629 14.106200 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H18N2O9</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.08009"
                                 y3="1.847001"
                                 z3="0.083131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.601054"
                                 y3="0.064105"
                                 z3="3.800646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.945961"
                                 y3="-2.822868"
                                 z3="-2.297728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.860388"
                                 y3="-1.891601"
                                 z3="2.783845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.053933"
                                 y3="-0.694272"
                                 z3="-2.555678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-7.754423"
                                 y3="2.193792"
                                 z3="0.801063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-9.108022"
                                 y3="0.460419"
                                 z3="0.056705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.282138"
                                 y3="3.875174"
                                 z3="-1.933154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.605098"
                                 y3="3.149499"
                                 z3="0.252491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.925188"
                                 y3="0.343323"
                                 z3="0.234273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="3.634442"
                                 y3="-0.547177"
                                 z3="0.271542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.122055"
                                 y3="-0.746027"
                                 z3="-0.151081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.658136"
                                 y3="-0.693302"
                                 z3="-0.077483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.217406"
                                 y3="-0.623947"
                                 z3="0.125426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.276093"
                                 y3="0.021418"
                                 z3="0.061412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.327407"
                                 y3="-1.323482"
                                 z3="-0.465624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.969596"
                                 y3="-1.780853"
                                 z3="-0.587732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.443355"
                                 y3="0.576267"
                                 z3="0.056008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.042645"
                                 y3="0.543119"
                                 z3="-0.018894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.112141"
                                 y3="-1.888746"
                                 z3="-0.075188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.513346"
                                 y3="-1.854135"
                                 z3="0.026005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.429085"
                                 y3="0.779359"
                                 z3="0.321285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.168493"
                                 y3="0.175619"
                                 z3="1.431738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.457012"
                                 y3="-1.62173"
                                 z3="-0.277814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.598304"
                                 y3="-1.900152"
                                 z3="-0.748035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.679843"
                                 y3="0.177022"
                                 z3="0.03643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.756009"
                                 y3="-1.1522"
                                 z3="-0.49584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.172047"
                                 y3="-0.683222"
                                 z3="2.700569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.434768"
                                 y3="-1.618858"
                                 z3="-1.807804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.815322"
                                 y3="2.161973"
                                 z3="-1.158435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.949345"
                                 y3="0.897314"
                                 z3="0.275731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.969321"
                                 y3="3.08738"
                                 z3="-0.818703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.577771"
                                 y3="1.197763"
                                 z3="0.664651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.642693"
                                 y3="-2.739957"
                                 z3="-0.985009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.475301"
                                 y3="1.505746"
                                 z3="-0.094937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.397559"
                                 y3="-2.857224"
                                 z3="-0.104869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.061671"
                                 y3="-2.798975"
                                 z3="0.082928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.588224"
                                 y3="1.097978"
                                 z3="1.604338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.201719"
                                 y3="0.521038"
                                 z3="1.242009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.200568"
                                 y3="-2.635195"
                                 z3="0.087916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.509254"
                                 y3="-1.459477"
                                 z3="0.023999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.39437"
                                 y3="1.795187"
                                 z3="0.724425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.67037"
                                 y3="-2.914568"
                                 z3="-1.153774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.750254"
                                 y3="-1.562866"
                                 z3="-0.697954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.228681"
                                 y3="1.242127"
                                 z3="-1.622263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.137435"
                                 y3="2.656615"
                                 z3="-1.877024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.603258"
                                 y3="-0.50812"
                                 z3="4.615807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.967281"
                                 y3="-2.800504"
                                 z3="-3.292915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.647954"
                                 y3="2.609604"
                                 z3="0.932749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.08378"
                                 y3="4.430912"
                                 z3="-1.733183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a47" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a48" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a49" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a50" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 N 2 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">424.2326999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18N2O9/c24-18(25)8-23(9-19(26)27)16-4-3-12(7-17(16)32-10-20(28)29)14-5-11-1-2-13(21(30)31)6-15(11)22-14/h1-7,22,24,26,28,30H,8-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,27,20,21,17,22,19,23,24,30,16,13,26,12,15,14,18,28,29,32,31,10,11,2,4,3,5,8,9,6,7,1/E:(8,9)(18,19)(24,26)(25,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,27.1,29.1,31.1/rA:50OOOO1O1OO1OO1NNC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s11;s10;s15;s12s16;s1s14;s13s18;s13;s14s20;s15;s11;s11;s16;s22;s25s26;s2s4s23;s3s5s24;s1;s6s7s26;s8s9s30;s10;s17;s19;s20;s21;s23;s23;s24;s24;s22;s25;s27;s30;s30;s2;s3;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2323796 0.0493087 0.0472403</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= 26106 NPrTT= 136186 LenC2= 18883 LenP2D= 57064.</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= 356 RedAO= T EigKep= 3.70D-04 NBF= 356</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356</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= 330 330 330 330 330 MxSgAt= 50 MxSgA2= 50.</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">-1595.02416903872</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.76865758179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.255511456928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.40895634646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.640298764675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.31832508194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.090631264522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.58143361564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.263108533697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.65188268139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070449065755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.65411601610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002233334702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.65460977810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000493761999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.65479241245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000182634355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.65479813404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005721591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.65481968514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021551094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.65483247226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012787125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.65482508829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007383967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.65483367639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008588098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.65483401068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000334287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.65483401470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.65483401524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.65483401520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1595.65483401526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</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">-1595.65483402</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">1.588467027971e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.771683450064e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.568620635601e+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=      403714 IEndB=      403714 NGot=   939524096 MDV=   939264115</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939264115 LenY=   939136938</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=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 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="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= 939523236 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 590000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 2.77D-14 1.00D-09 XBig12= 1.80D+03 3.64D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 2.77D-14 1.00D-09 XBig12= 4.27D+02 3.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 2.77D-14 1.00D-09 XBig12= 1.89D+00 9.35D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 2.77D-14 1.00D-09 XBig12= 1.71D-03 3.36D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 4 Test12= 2.77D-14 1.00D-09 XBig12= 6.66D-07 1.01D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 5 Test12= 2.77D-14 1.00D-09 XBig12= 5.34D-11 3.76D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.77D-14 1.00D-09 XBig12= 8.05D-15 5.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 768 with 153 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 334.47 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">558.337 -9.562 263.183 11.198 18.257 181.890</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">976.482 -5.152 564.096 47.829 55.976 309.570</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">PT9837.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T02:07:55.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="115">-18.83454 -18.82592 -18.82276 -18.79834 -18.79804 -18.79265 -18.78314 -18.78119 -18.75194 -14.05241 -14.03978 -10.06201 -10.05341 -10.04856 -10.02502 -9.97379 -9.97222 -9.96935 -9.96210 -9.95719 -9.95610 -9.94840 -9.93557 -9.92314 -9.92097 -9.92079 -9.92003 -9.91674 -9.91634 -9.90776 -9.90427 -9.90231 -1.04164 -1.03293 -1.02963 -1.00163 -0.97482 -0.96196 -0.95206 -0.95061 -0.92052 -0.91001 -0.88746 -0.79450 -0.77625 -0.73107 -0.72214 -0.71813 -0.71111 -0.68180 -0.67652 -0.67246 -0.64940 -0.60776 -0.58764 -0.58277 -0.57383 -0.56831 -0.55822 -0.54815 -0.52623 -0.52477 -0.49908 -0.48680 -0.47932 -0.47265 -0.47089 -0.46382 -0.45517 -0.45142 -0.44044 -0.43691 -0.43352 -0.43067 -0.42553 -0.42100 -0.41752 -0.41130 -0.40715 -0.40218 -0.39830 -0.39313 -0.39117 -0.38920 -0.38138 -0.37893 -0.37455 -0.36847 -0.36509 -0.36143 -0.35352 -0.34937 -0.34741 -0.34157 -0.33577 -0.33363 -0.32334 -0.31419 -0.30626 -0.30332 -0.29993 -0.29120 -0.28921 -0.27219 -0.26328 -0.26189 -0.25556 -0.25151 -0.25017 -0.24548 -0.22801 -0.22263 -0.21402 -0.19960 -0.18065</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="241">-0.08825 -0.07666 -0.06827 -0.06311 -0.05514 -0.05031 -0.02885 0.01104 0.01604 0.02124 0.02738 0.03531 0.04274 0.04773 0.04910 0.06369 0.07913 0.09161 0.09816 0.10275 0.10910 0.11034 0.11381 0.11816 0.11990 0.12778 0.13030 0.13430 0.13858 0.14568 0.14651 0.15079 0.15492 0.15656 0.15976 0.16276 0.17104 0.17341 0.17981 0.18909 0.19244 0.19717 0.20243 0.21203 0.21678 0.21951 0.22383 0.22498 0.23222 0.23905 0.23990 0.24627 0.24868 0.25752 0.25860 0.27100 0.27631 0.27670 0.28131 0.28334 0.29167 0.29676 0.29953 0.30482 0.31415 0.31593 0.32505 0.32631 0.32952 0.33407 0.33583 0.34102 0.35090 0.35179 0.35699 0.35925 0.36292 0.36500 0.36992 0.37420 0.37688 0.37919 0.38451 0.39160 0.39482 0.39960 0.40685 0.41010 0.41486 0.41645 0.41769 0.41991 0.42922 0.43388 0.43925 0.44358 0.45258 0.45465 0.45723 0.45969 0.47008 0.47202 0.47371 0.47856 0.49196 0.49706 0.51324 0.51679 0.52124 0.52730 0.53938 0.56049 0.57083 0.58144 0.58432 0.58574 0.58968 0.59621 0.60099 0.60539 0.61080 0.62064 0.62569 0.62874 0.63411 0.63963 0.64610 0.65222 0.66625 0.66813 0.66965 0.68154 0.68448 0.70277 0.71119 0.72507 0.72786 0.74656 0.75175 0.75767 0.76472 0.77954 0.78808 0.79434 0.80199 0.80588 0.81778 0.82198 0.82719 0.83614 0.84038 0.84843 0.85060 0.85753 0.86562 0.86666 0.89392 0.89815 0.90559 0.91161 0.91408 0.92603 0.94278 0.94988 0.95732 0.96271 0.97284 0.98408 1.00129 1.00819 1.01056 1.01183 1.02744 1.03822 1.05036 1.06460 1.07259 1.08361 1.08916 1.10291 1.11149 1.12266 1.15681 1.16207 1.18670 1.20547 1.21260 1.22328 1.22901 1.27629 1.30935 1.32103 1.35184 1.36126 1.37381 1.40345 1.44103 1.46078 1.49822 1.53770 1.55576 1.56012 1.59973 1.61132 1.68181 1.69127 1.70554 1.73661 1.76585 22.26078 22.34429 22.37748 22.39752 22.39953 22.48241 22.50692 22.56180 22.56646 22.57177 22.58155 22.59490 22.60556 22.64193 22.64554 22.68897 22.72736 22.74257 22.74589 22.78212 22.79587 31.51304 31.55433 41.43088 41.43223 41.43895 41.47344 41.51055 41.51521 41.52260 41.55563 41.55701</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">-0.300995 -0.401466 -0.406768 -0.240237 -0.231908 -0.453599 -0.259816 -0.414463 -0.225884 -0.502661 -0.192365 0.296688 0.419980 0.339346 0.237480 0.312765 -0.511792 0.184039 -0.547154 -0.436239 -0.335519 -0.482786 -0.526788 -0.487436 -0.417728 0.295826 -0.386490 0.201961 0.205993 -0.362945 0.086269 0.203916 0.322193 0.256017 0.238883 0.237051 0.238052 0.343873 0.269108 0.278647 0.267950 0.280470 0.243817 0.266495 0.315475 0.251142 0.380654 0.386921 0.380999 0.383029</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.300995 -0.020812 -0.019847 -0.240237 -0.231908 -0.072600 -0.259816 -0.031434 -0.225884 -0.180468 -0.192365 0.296688 0.419980 0.339346 0.237480 0.312765 -0.255775 0.184039 -0.308271 -0.199188 -0.097466 -0.202316 0.086193 0.059161 -0.173911 0.295826 -0.119995 0.201961 0.205993 0.203672 0.086269 0.203916</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.82413007e+00 2.89434115e-02 -3.42741588e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.58336806e+02 -9.56198000e+00 2.63183439e+02 1.11982951e+01 1.82566658e+01 1.81890149e+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">-4.5635 -0.5839 -0.0006 -0.0001 0.0004 4.4791 16.2265 20.0575 28.6227</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="144">16.2160 20.0404 28.5747 31.3399 38.4700 42.1131 49.8946 56.3843 57.7943 61.7965 66.8657 75.6309 77.6580 101.6498 138.5452 144.3996 159.1773 176.0341 185.3511 204.4743 215.0116 230.9709 271.2918 273.0197 294.2333 315.3012 322.9967 340.1947 366.6289 374.8275 399.0452 424.3321 438.1541 449.6357 461.7893 484.8148 489.2553 497.2734 505.6644 521.2030 526.0509 542.4253 546.0552 562.6234 570.6959 580.9706 604.9013 605.9330 606.2373 628.3677 634.9908 641.6517 647.2026 651.9067 660.1813 679.8441 723.2813 724.7489 729.7125 749.0930 759.6903 797.3703 806.9587 826.5198 826.9819 851.8317 855.1209 859.4250 864.4094 895.6252 909.1453 931.0248 943.3312 950.7441 954.8661 964.8423 981.5164 981.8002 991.6029 1002.8825 1037.5422 1043.3685 1053.8717 1064.9371 1067.9185 1117.0839 1126.1304 1142.1467 1165.0715 1178.5271 1203.2670 1215.4847 1227.6615 1231.2999 1242.4580 1248.9159 1261.9294 1263.1977 1282.2910 1287.5034 1305.9508 1313.6061 1339.1083 1343.2116 1351.3919 1356.6034 1372.7752 1383.5406 1389.9914 1404.9932 1420.9350 1434.5911 1447.5790 1468.1186 1473.5976 1491.0971 1497.1584 1553.7682 1560.1171 1581.6120 1619.8377 1629.9501 1640.4497 1659.4385 1666.7433 1679.4378 2963.7261 2988.1130 3014.7232 3040.5610 3052.6732 3073.7600 3139.4324 3143.0486 3143.2777 3165.9260 3166.3857 3169.3238 3220.3430 3510.0680 3517.2881 3518.7747 3535.4006 3606.4277</array>
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                        x3="-8.544969"
                        y3="2.579905"
                        z3="0.873346"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.001455"
                        y3="4.263948"
                        z3="-2.682393"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a47" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a48" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a49" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a50" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">424.2326999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H18N2O9/c24-18(25)8-23(9-19(26)27)16-4-3-12(7-17(16)32-10-20(28)29)14-5-11-1-2-13(21(30)31)6-15(11)22-14/h1-7,22,24,26,28,30H,8-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,27,20,21,17,22,19,23,24,30,16,13,26,12,15,14,18,28,29,32,31,10,11,2,4,3,5,8,9,6,7,1/E:(8,9)(18,19)(24,26)(25,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,27.1,29.1,31.1/rA:50OOOO1O1OO1OO1NNC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s11;s10;s15;s12s16;s1s14;s13s18;s13;s14s20;s15;s11;s11;s16;s22;s25s26;s2s4s23;s3s5s24;s1;s6s7s26;s8s9s30;s10;s17;s19;s20;s21;s23;s23;s24;s24;s22;s25;s27;s30;s30;s2;s3;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
