<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000249173</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.97429"
                        y3="-1.59712"
                        z3="3.17947"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.89539"
                        y3="-1.78447"
                        z3="2.60751"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.59127"
                        y3="-5.56723"
                        z3="-3.32293"/>
                  <atom elementType="O"
                        id="a4"
                        x3="7.57368"
                        y3="2.99637"
                        z3="-0.05996"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.71278"
                        y3="-3.53945"
                        z3="-4.06173"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.35219"
                        y3="4.06991"
                        z3="1.36526"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.46648"
                        y3="1.31077"
                        z3="-1.69412"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.73243"
                        y3="2.24978"
                        z3="0.54155"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.19271"
                        y3="-0.0184"
                        z3="-1.66601"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.50915"
                        y3="2.15389"
                        z3="-0.00712"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-3.98903"
                        y3="-1.24027"
                        z3="2.5596"/>
                  <atom elementType="N"
                        id="a12"
                        x3="1.37172"
                        y3="-4.36956"
                        z3="-3.2336"/>
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                        x3="6.49941"
                        y3="3.28489"
                        z3="0.4411"/>
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                        x3="-1.84718"
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                        z3="-0.48838"/>
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                        x3="-3.0733"
                        y3="1.5633"
                        z3="0.21895"/>
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                        id="a16"
                        x3="-2.96174"
                        y3="0.49532"
                        z3="1.11541"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.3427"
                        y3="2.08642"
                        z3="-0.0760"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.3386"
                        y3="1.62668"
                        z3="-2.87092"/>
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                        id="a19"
                        x3="-1.02025"
                        y3="3.34642"
                        z3="1.52087"/>
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                        id="a20"
                        x3="-4.12084"
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                        z3="1.6689"/>
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                        z3="0.50543"/>
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                        x3="-5.39196"
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                        z3="1.37862"/>
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                        y3="-0.66025"
                        z3="-0.63122"/>
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                        z3="0.52376"/>
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                        z3="-0.7983"/>
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                        y3="2.34309"
                        z3="-0.0738"/>
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                        x3="0.30916"
                        y3="-2.53326"
                        z3="-1.93937"/>
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                        id="a28"
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                        y3="2.94984"
                        z3="0.44749"/>
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                        x3="-0.70846"
                        y3="-2.99178"
                        z3="0.2214"/>
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                        x3="3.00516"
                        y3="1.4353"
                        z3="-1.14542"/>
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                        x3="0.64554"
                        y3="-3.89064"
                        z3="-2.03654"/>
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                        id="a32"
                        x3="5.28634"
                        y3="2.6396"
                        z3="-0.11014"/>
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                        x3="-0.37025"
                        y3="-4.34237"
                        z3="0.10246"/>
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                        x3="4.25778"
                        y3="1.13661"
                        z3="-1.68658"/>
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                        x3="0.31107"
                        y3="-4.8041"
                        z3="-1.0258"/>
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                        id="a36"
                        x3="5.4110"
                        y3="1.73524"
                        z3="-1.17476"/>
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                        id="a37"
                        x3="-2.07804"
                        y3="3.16528"
                        z3="-0.88718"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.97319"
                        y3="0.08984"
                        z3="1.38605"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.44328"
                        y3="2.92802"
                        z3="-0.76435"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.41005"
                        y3="1.4556"
                        z3="-2.6890"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.16475"
                        y3="2.67328"
                        z3="-3.16678"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.04191"
                        y3="0.99215"
                        z3="-3.73041"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.83117"
                        y3="4.35708"
                        z3="1.12783"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.06849"
                        y3="3.29145"
                        z3="1.85641"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.39832"
                        y3="3.19686"
                        z3="2.4211"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.47171"
                        y3="1.9554"
                        z3="0.27154"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.28326"
                        y3="0.00437"
                        z3="1.83164"/>
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                        id="a48"
                        x3="-0.57632"
                        y3="-0.2654"
                        z3="0.38672"/>
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                        id="a49"
                        x3="1.61774"
                        y3="3.36076"
                        z3="1.38532"/>
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                        id="a50"
                        x3="0.5694"
                        y3="-1.83853"
                        z3="-2.74688"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.98237"
                        y3="3.65963"
                        z3="1.27938"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.24831"
                        y3="-2.64381"
                        z3="1.10967"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.1035"
                        y3="0.96385"
                        z3="-1.55548"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.64075"
                        y3="-5.04094"
                        z3="0.89614"/>
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                        id="a55"
                        x3="4.33648"
                        y3="0.43002"
                        z3="-2.51552"/>
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                        id="a56"
                        x3="0.58367"
                        y3="-5.85915"
                        z3="-1.1301"/>
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                        id="a57"
                        x3="6.3990"
                        y3="1.50971"
                        z3="-1.58967"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
               </bondArray>
               <formula concise="C23H21N7O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">470.28939999999966</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/C23H21N7O6/c1-26(24-15-17-6-3-9-20(12-17)28(31)32)23(19-8-5-11-22(14-19)30(35)36)27(2)25-16-18-7-4-10-21(13-18)29(33)34/h3-16,23H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,33,34,21,29,30,17,35,36,22,27,28,16,23,24,25,26,15,31,32,20,14,9,10,7,8,12,13,11,3,5,4,6,1,2/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)(20,21)(24,25)(26,27)(28,29)(31,32,33,34)(35,36)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,31.1,32.1,33.1,34.1,35.1,36.1/rA:57O1O1O1O1O1O1NNN2N2NNNCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s2;s3s5;s4s6;s7s8;s14;s15;s15;s7;s8;s11s16;s17;s20s21;s9;s10;s23;s24;s25;s26;s25;s26;s12s27;s13s28;s29;s30;s31s33;s32s34;s14;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;s24;s27;s28;s29;s30;s33;s34;s35;s36;/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-17213.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=000249173.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000249173</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">16 16 16 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">0 0 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 33 34 34 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">11 11 12 13 12 13 9 14 18 10 14 19 23 24 20 31 32 15 37 16 17 20 38 21 39 40 41 42 43 44 45 22 22 46 47 25 48 26 49 27 29 28 30 31 50 32 51 33 52 34 53 35 36 35 54 36 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.2175 1.2225 1.2209 1.22 1.2212 1.2215 1.3574 1.5083 1.4984 1.3608 1.5222 1.4982 1.3028 1.305 1.4815 1.4797 1.4805 1.5259 1.1304 1.3988 1.4043 1.4009 1.1022 1.3989 1.0919 1.1002 1.1014 1.1088 1.1008 1.102 1.1043 1.4022 1.3967 1.0916 1.0955 1.4772 1.1025 1.4772 1.0979 1.4014 1.4077 1.4027 1.4095 1.4018 1.0966 1.4016 1.095 1.3974 1.0961 1.3968 1.097 1.4028 1.4024 1.3965 1.0914 1.3965 1.0921 1.0947 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">9 9 14 10 10 14 7 8 1 1 2 3 3 5 4 4 6 7 7 7 8 8 15 14 14 16 15 15 20 15 15 21 7 7 7 40 40 41 8 8 8 43 43 44 11 11 16 17 17 22 20 20 21 9 9 25 10 10 26 23 23 27 24 24 28 25 25 31 26 26 32 25 25 33 26 26 34 12 12 27 13 13 28 29 29 35 30 30 36 31 31 33 32 32 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">14 18 18 14 19 19 23 24 2 20 20 5 31 31 6 32 32 8 15 37 15 37 37 16 17 17 20 38 38 21 39 39 40 41 42 41 42 42 43 44 45 44 45 45 16 22 22 22 46 46 21 47 47 25 48 48 26 49 49 27 29 29 28 30 30 31 50 50 32 51 51 33 52 52 34 53 53 27 35 35 28 36 36 35 54 54 36 55 55 33 56 56 34 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">124.6248 109.8835 111.4681 112.9526 119.3684 110.9608 124.7915 123.7068 124.996 117.8302 117.172 124.5409 117.7061 117.7527 124.6709 117.7433 117.5858 113.4444 111.7062 105.5059 107.6656 108.5559 109.9006 121.2031 119.335 119.4135 119.4687 120.6476 119.8834 120.5557 120.1851 119.2591 113.8403 108.6288 109.414 110.2373 107.4442 107.0577 113.9331 110.1975 108.9972 108.5371 108.583 106.3038 118.7423 119.8218 121.4269 120.4447 119.8893 119.6649 118.6525 120.1029 121.2445 118.1343 127.3224 114.5412 117.9158 126.786 115.2979 121.3212 118.7399 119.9371 118.5484 121.9936 119.458 118.9261 120.7097 120.3636 119.1951 121.3766 119.4283 120.2625 120.0659 119.6696 120.5301 119.4459 120.0239 119.1584 119.2832 121.5584 119.0072 119.3988 121.5941 120.4239 119.7865 119.7896 120.4564 119.8055 119.738 118.8899 119.9711 121.139 118.7661 120.042 121.1919</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="130">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="130">14 18 9 9 9 18 18 18 9 9 9 14 14 14 14 19 10 10 10 19 19 19 10 10 10 14 14 14 7 7 8 8 1 1 2 2 3 3 5 5 4 4 6 6 7 7 8 8 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 11 11 16 16 17 17 46 46 9 9 48 48 10 10 49 49 23 23 29 29 23 23 27 27 24 24 30 30 24 24 28 28 25 25 50 50 26 26 51 51 25 25 52 52 26 26 53 53 12 12 27 27 13 13 28 28 29 29 54 54 30 30 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="130">7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="130">9 9 14 14 14 14 14 14 18 18 18 18 18 18 10 10 14 14 14 14 14 14 19 19 19 19 19 19 23 23 24 24 20 20 20 20 31 31 31 31 32 32 32 32 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 35 35 35 35 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="130">23 23 8 15 37 8 15 37 40 41 42 40 41 42 24 24 7 15 37 7 15 37 43 44 45 43 44 45 25 48 26 49 16 22 16 22 27 35 27 35 28 36 28 36 16 17 16 17 16 17 20 38 20 38 21 39 21 39 11 22 11 22 22 46 22 46 21 47 21 47 20 47 20 47 27 29 27 29 28 30 28 30 31 50 31 50 33 52 33 52 32 51 32 51 34 53 34 53 12 35 12 35 13 36 13 36 35 54 35 54 36 55 36 55 33 56 33 56 34 57 34 57 31 56 31 56 32 57 32 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="130">-27.2384 -163.5144 65.5331 -56.3803 -175.7633 -158.7686 79.3179 -40.065 83.5418 -153.2251 -36.6725 -58.7839 64.4492 -178.9982 154.218 21.0535 27.9613 152.0992 -88.9714 165.063 -70.799 48.1303 56.9044 179.1731 -64.5311 -77.1038 45.1649 161.4607 -174.5626 6.0017 171.626 -8.1515 169.8393 -11.2374 -10.634 168.2893 -176.3435 3.7139 3.84 -176.1026 179.8706 -0.1443 -0.1992 179.7859 81.6324 -95.8212 -43.5508 138.9956 -161.6163 20.9301 -175.3029 4.4985 2.1488 -178.0498 176.6988 -3.2633 -0.8009 179.2369 176.7644 -2.1409 -3.0386 178.0561 -0.622 179.7582 179.3405 -0.2793 -178.17 1.7319 0.7237 -179.3744 0.6612 -179.2396 -179.7182 0.381 41.7984 -138.6947 -138.6949 40.8119 177.1491 -2.7964 -3.048 177.0065 179.0197 -1.2526 -0.4813 179.2463 -179.3556 1.1709 0.1582 -179.3153 -179.9372 0.0476 0.0097 179.9945 -179.9468 0.1791 0.1082 -179.7659 -179.4546 0.4867 0.8168 -179.242 179.8527 -0.1321 -0.1323 179.8829 0.1767 -179.7905 179.6522 -0.3149 -0.1067 179.8818 179.7667 -0.2448 179.7832 -0.2614 -0.158 179.7974 -179.8506 0.1478 0.1341 -179.8674 -0.177 179.8683 179.7902 -0.1646 -0.0136 179.988 179.998 -0.0005</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="130">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">294</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">342</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="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">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </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= 33411 NPrTT= 173985 LenC2= 25311 LenP2D= 74730.</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= 402 RedAO= T EigKep= 5.95D-04 NBF= 402</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402</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 37 out of a maximum of 294</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="284">2.43820 2.43992 2.44051 2.43925 2.43885 2.44133 2.59855 2.81427 2.78847 2.58948 2.79691 2.78401 2.49609 2.50151 2.81119 2.81308 2.80821 2.91131 2.09325 2.66272 2.68198 2.66521 2.06403 2.66780 2.06996 2.08857 2.09570 2.07796 2.09659 2.08049 2.09489 2.66477 2.66584 2.06815 2.06533 2.77902 2.07494 2.77709 2.08310 2.68692 2.69290 2.68101 2.69693 2.65430 2.06421 2.66237 2.06833 2.66878 2.07324 2.66165 2.06651 2.67424 2.66679 2.66372 2.06880 2.67006 2.06921 2.06459 2.06491 2.22958 1.97790 2.03233 2.00900 2.14224 2.12818 2.16348 2.10792 2.16624 2.05795 2.05899 2.16237 2.05795 2.06286 2.16297 2.06018 2.06003 2.00600 1.96457 1.80839 1.99214 1.81994 1.84811 2.10826 2.08817 2.08245 2.07625 2.12410 2.08281 2.10735 2.07860 2.09718 1.92396 1.95572 1.88298 1.89999 1.90886 1.89163 1.94363 1.90842 1.94243 1.89518 1.88712 1.88553 2.06789 2.07556 2.13972 2.10267 2.09068 2.08983 2.05790 2.09029 2.13499 2.08197 2.15735 2.04336 2.09721 2.15200 2.03397 2.13198 2.08102 2.07018 2.07758 2.13493 2.07058 2.07789 2.09968 2.10561 2.08255 2.12311 2.07752 2.11399 2.08071 2.08847 2.10956 2.06928 2.10416 2.06943 2.06851 2.14524 2.06897 2.07507 2.13914 2.10341 2.09120 2.08856 2.10783 2.08834 2.08695 2.05565 2.09085 2.13667 2.05665 2.09065 2.13586 0.03090 2.84576 1.44651 -0.87419 -2.86267 -1.35966 2.60282 0.61434 2.55802 -1.60624 0.47468 -0.87095 1.24797 -2.95429 3.09144 0.04148 -1.07188 1.23587 -3.03910 1.97890 -1.99653 0.01167 1.01078 3.10521 -1.09629 -2.03302 0.06141 2.14309 3.07276 -0.10428 -3.11318 0.03003 -3.11343 0.03328 0.03072 -3.10576 3.13687 -0.00879 -0.00551 3.13201 3.13532 -0.00862 -0.00713 3.13212 2.58778 -0.65407 0.26033 -2.98153 -1.73129 1.31004 3.04752 -0.10051 0.00586 3.14102 -3.05136 0.10163 -0.00854 -3.13873 -3.13594 0.00034 0.01193 -3.13498 0.00496 -3.13346 3.13503 -0.00339 3.13235 -0.00777 -0.00390 3.13916 0.00122 3.14130 3.13964 -0.00346 -0.02580 3.11213 -3.13423 0.00370 -3.01369 0.14235 0.12639 -3.00075 3.13322 -0.00794 -0.00473 3.13730 -3.13437 0.01458 0.00368 -3.13055 -3.13760 0.00877 -0.00992 3.13645 3.13753 0.01614 0.01033 -3.11105 3.14010 0.00276 -0.00193 -3.13927 -3.14126 0.00277 -0.00432 3.13971 -0.00049 -3.13785 3.13371 -0.00365 -0.00338 -3.13376 3.11760 -0.01278 -3.13689 0.00059 0.00045 3.13793 -3.13492 -0.00076 0.00422 3.13839 -0.00159 -3.13896 3.13578 -0.00159 -0.00389 -3.13785 3.12650 -0.00746</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000084 0.000010 0.006806 0.001433</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">-8.083404e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 33 34 34 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">11 11 12 13 12 13 9 14 18 10 14 19 23 24 20 31 32 15 37 16 17 20 38 21 39 40 41 42 43 44 45 22 22 46 47 25 48 26 49 27 29 28 30 31 50 32 51 33 52 34 53 35 36 35 54 36 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.2902 1.2912 1.2915 1.2908 1.2906 1.2919 1.375 1.4892 1.4756 1.3703 1.4801 1.4732 1.3209 1.3237 1.4876 1.4887 1.4861 1.5406 1.1077 1.409 1.4192 1.4104 1.0922 1.4118 1.0954 1.1052 1.109 1.0996 1.1095 1.1009 1.1086 1.4101 1.4107 1.0944 1.0929 1.4706 1.098 1.4696 1.1023 1.4219 1.425 1.4187 1.4271 1.4046 1.0923 1.4089 1.0945 1.4123 1.0971 1.4085 1.0935 1.4151 1.4112 1.4096 1.0948 1.4129 1.095 1.0925 1.0927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">9 9 14 10 10 14 7 8 1 1 2 3 3 5 4 4 6 7 7 7 8 8 15 14 14 16 15 15 20 15 15 21 7 7 7 40 40 41 8 8 8 43 43 44 11 11 16 17 17 22 20 20 21 9 9 25 10 10 26 23 23 27 24 24 28 25 25 31 26 26 32 25 25 33 26 26 34 12 12 27 13 13 28 29 29 35 30 30 36 31 31 33 32 32 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">14 18 18 14 19 19 23 24 2 20 20 5 31 31 6 32 32 8 15 37 15 37 37 16 17 17 20 38 38 21 39 39 40 41 42 41 42 42 43 44 45 44 45 45 16 22 22 22 46 46 21 47 47 25 48 48 26 49 49 27 29 29 28 30 30 31 50 50 32 51 51 33 52 52 34 53 53 27 35 35 28 36 36 35 54 54 36 55 55 33 56 56 34 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">127.7424 113.3353 116.4394 115.1089 122.7423 121.9371 123.9504 120.7804 124.1173 117.9104 117.9721 123.8958 117.9115 118.1927 123.93 118.0393 118.0307 114.9348 112.567 103.6163 114.1361 104.2789 105.8812 120.7912 119.648 119.3142 118.9622 121.7058 119.331 120.7431 119.099 120.1547 110.2396 112.0553 107.8849 108.8604 109.3687 108.3807 111.3613 109.3415 111.2913 108.59 108.1253 108.0334 118.4813 118.9213 122.5967 120.4745 119.7862 119.739 117.9075 119.7668 122.3257 119.2887 123.6042 117.0783 120.1609 123.3004 116.5386 122.1548 119.2322 118.6126 119.0395 122.3205 118.6349 119.0538 120.3033 120.643 119.3207 121.6452 119.0336 121.1223 119.216 119.6603 120.87 118.5629 120.5568 118.5685 118.5164 122.9146 118.542 118.8922 122.5656 120.5167 119.8172 119.6657 120.7696 119.6524 119.5748 117.7795 119.7977 122.4223 117.8361 119.7868 122.3756</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="129">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="129">14 18 9 9 9 18 18 18 9 9 9 14 14 14 14 19 10 10 10 19 19 19 10 10 10 14 14 14 7 7 8 8 1 1 2 2 3 3 5 5 4 4 6 6 7 7 8 8 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 11 11 16 16 17 17 46 46 9 9 48 48 10 10 49 49 23 23 29 29 23 23 27 27 24 24 30 30 24 24 28 28 25 25 50 50 26 26 51 51 25 25 52 52 26 26 53 53 12 12 27 27 13 13 28 28 29 29 54 54 30 30 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="129">7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="129">9 9 14 14 14 14 14 14 18 18 18 18 18 18 10 10 14 14 14 14 14 14 19 19 19 19 19 19 23 23 24 24 20 20 20 20 31 31 31 31 32 32 32 32 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 35 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="129">23 23 8 15 37 8 15 37 40 41 42 40 41 42 24 24 7 15 37 7 15 37 43 44 45 43 44 45 25 48 26 49 16 22 16 22 27 35 27 35 28 36 28 36 16 17 16 17 16 17 20 38 20 38 21 39 21 39 11 22 11 22 22 46 22 46 21 47 21 47 20 47 20 47 27 29 27 29 28 30 28 30 31 50 31 50 33 52 33 52 32 51 32 51 34 53 34 53 12 35 12 35 13 36 13 36 35 54 35 54 36 55 36 55 33 56 33 56 34 57 34 57 31 56 31 56 32 57 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="129">1.7684 163.0582 82.8543 -50.1101 -164.0369 -77.9407 149.0949 35.1681 146.515 -92.0773 27.148 -49.942 71.4657 -169.309 177.1554 2.3542 -61.4423 70.7852 -174.1619 113.4051 -114.3674 0.6856 57.9536 177.9582 -62.7726 -116.4982 3.5065 122.7756 176.0225 -5.988 -178.3657 1.7342 -178.3752 1.9208 1.7799 -177.9241 179.7153 -0.5166 -0.3279 179.4402 179.6367 -0.4989 -0.4084 179.4559 148.3323 -37.4116 14.9791 -170.7648 -99.13 75.1261 174.6083 -5.7525 0.3332 179.9724 -174.8282 5.8219 -0.4868 -179.8367 -179.6718 0.0207 0.6803 -179.6273 0.2826 -179.5366 179.6257 -0.1935 179.4672 -0.4509 -0.224 179.8579 0.0705 179.9864 179.8898 -0.1944 -1.455 178.3365 -179.5744 0.217 -172.6181 8.2126 7.2885 -171.8808 179.5185 -0.4564 -0.2742 179.7509 -179.5845 0.8379 0.2144 -179.3632 -179.7698 0.5031 -0.5696 179.7032 179.7688 0.93 0.5963 -178.2425 179.9159 0.1586 -0.1093 -179.8666 -179.9848 0.1562 -0.2505 179.8905 -0.0282 -179.7863 179.5475 -0.2106 -0.1971 -179.5528 178.6186 -0.7372 -179.7294 0.0361 0.028 179.7935 -179.6134 -0.0409 0.2452 179.8176 -0.0934 -179.8524 179.665 -0.0939 -0.2229 -179.7835 179.1333</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                  </module>
                  <module cmlx:templateRef="l103.catchall">
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                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="-4.974288"
                                 y3="-1.597121"
                                 z3="3.179471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.895389"
                                 y3="-1.784472"
                                 z3="2.607509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.591271"
                                 y3="-5.567228"
                                 z3="-3.322929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.573675"
                                 y3="2.996367"
                                 z3="-0.059958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.712781"
                                 y3="-3.53945"
                                 z3="-4.061729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.352186"
                                 y3="4.069906"
                                 z3="1.365262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.466478"
                                 y3="1.310768"
                                 z3="-1.694124">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.732429"
                                 y3="2.249777"
                                 z3="0.541545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.192714"
                                 y3="-0.018404"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.509145"
                                 y3="2.153894"
                                 z3="-0.007123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N"
                                 id="a11"
                                 x3="-3.989025"
                                 y3="-1.24027"
                                 z3="2.5596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="1.371715"
                                 y3="-4.369562"
                                 z3="-3.233595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="6.499406"
                                 y3="3.284888"
                                 z3="0.4411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.847181"
                                 y3="2.133034"
                                 z3="-0.488377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.073297"
                                 y3="1.563299"
                                 z3="0.218953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.961739"
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                                 z3="1.11541">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.342702"
                                 y3="2.086417"
                                 z3="-0.075997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.338599"
                                 y3="1.626684"
                                 z3="-2.870915">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.020252"
                                 y3="3.346425"
                                 z3="1.520871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.120841"
                                 y3="-0.063809"
                                 z3="1.668898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.490696"
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                                 id="a22"
                                 x3="-5.391955"
                                 y3="0.452116"
                                 z3="1.378623">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.729533"
                                 y3="-0.660253"
                                 z3="-0.631223">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.57825"
                                 y3="2.681444"
                                 z3="0.523758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.368373"
                                 y3="-2.082818"
                                 z3="-0.798302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.886165"
                                 y3="2.343087"
                                 z3="-0.073803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.309163"
                                 y3="-2.533263"
                                 z3="-1.939369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.038442"
                                 y3="2.949839"
                                 z3="0.447487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.708464"
                                 y3="-2.991783"
                                 z3="0.221395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.005162"
                                 y3="1.435299"
                                 z3="-1.145424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="0.645535"
                                 y3="-3.890641"
                                 z3="-2.036539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.28634"
                                 y3="2.639601"
                                 z3="-0.110136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a33"
                                 x3="-0.370249"
                                 y3="-4.34237"
                                 z3="0.102462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="4.257776"
                                 y3="1.136609"
                                 z3="-1.686583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="0.31107"
                                 y3="-4.804095"
                                 z3="-1.025795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="5.411003"
                                 y3="1.735239"
                                 z3="-1.174762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.078041"
                                 y3="3.165276"
                                 z3="-0.887183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.973193"
                                 y3="0.089839"
                                 z3="1.386047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.443277"
                                 y3="2.928016"
                                 z3="-0.764348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.410052"
                                 y3="1.455599"
                                 z3="-2.688997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.164747"
                                 y3="2.673281"
                                 z3="-3.166783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.041915"
                                 y3="0.992147"
                                 z3="-3.730406">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.83117"
                                 y3="4.357083"
                                 z3="1.127834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.06849"
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                                 z3="1.856414">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 x3="-0.398318"
                                 y3="3.196855"
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                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="-6.471705"
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                           </atom>
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                                 x3="1.61774"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.982372"
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                                 z3="-1.589669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a55" order="S"/>
                           <bond atomRefs2="a35 a56" order="S"/>
                           <bond atomRefs2="a36 a57" order="S"/>
                        </bondArray>
                        <formula concise="C23H21N7O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">470.28939999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H21N7O6/c1-26(24-15-17-6-3-9-20(12-17)28(31)32)23(19-8-5-11-22(14-19)30(35)36)27(2)25-16-18-7-4-10-21(13-18)29(33)34/h3-16,23H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,33,34,21,29,30,17,35,36,22,27,28,16,23,24,25,26,15,31,32,20,14,9,10,7,8,12,13,11,3,5,4,6,1,2/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)(20,21)(24,25)(26,27)(28,29)(31,32,33,34)(35,36)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,31.1,32.1,33.1,34.1,35.1,36.1/rA:57O1O1O1O1O1O1NNN2N2NNNCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s2;s3s5;s4s6;s7s8;s14;s15;s15;s7;s8;s11s16;s17;s20s21;s9;s10;s23;s24;s25;s26;s25;s26;s12s27;s13s28;s29;s30;s31s33;s32s34;s14;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;s24;s27;s28;s29;s30;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1096913 0.0668349 0.0487213</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                                 y3="2.02466"
                                 z3="1.771346">
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                           <atom elementType="O"
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                                 y3="-3.430136"
                                 z3="-5.548155">
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                           <atom elementType="O"
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                                 y3="3.951012"
                                 z3="1.90837">
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                           </atom>
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                           </atom>
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                              </property>
                           </atom>
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.446861"
                                 y3="-0.61808"
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                           </atom>
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                              </property>
                           </atom>
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                                 id="a25"
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                                 y3="-1.884248"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.389038"
                                 y3="2.043737"
                                 z3="0.425193">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.41397"
                                 y3="-2.386719"
                                 z3="-2.980588">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.536552"
                                 y3="2.70671"
                                 z3="0.931664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.233671"
                                 y3="-2.675384"
                                 z3="-0.637454">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.493453"
                                 y3="0.662798"
                                 z3="0.080429">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="0.163075"
                                 y3="-3.638358"
                                 z3="-3.251322">
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                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.736184"
                                 y3="1.985255"
                                 z3="1.090657">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="0.804983"
                                 y3="-3.931454"
                                 z3="-0.938093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.705326"
                                 y3="-0.034724"
                                 z3="0.249794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="0.778781"
                                 y3="-4.432905"
                                 z3="-2.255212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="4.849339"
                                 y3="0.617574"
                                 z3="0.76179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.093939"
                                 y3="2.809318"
                                 z3="-0.899813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.75382"
                                 y3="2.05869"
                                 z3="2.052772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.11117"
                                 y3="0.026885"
                                 z3="-0.985203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.231608"
                                 y3="2.77147"
                                 z3="-3.157383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.445796"
                                 y3="2.896436"
                                 z3="-3.355162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.329576"
                                 y3="1.516729"
                                 z3="-4.078643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.513884"
                                 y3="4.832973"
                                 z3="-0.885559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.235083"
                                 y3="4.678946"
                                 z3="-0.40027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.95673"
                                 y3="4.69798"
                                 z3="0.849594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.194655"
                                 y3="-1.367871"
                                 z3="0.792183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.54675"
                                 y3="-1.038846"
                                 z3="3.224102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.876837"
                                 y3="-0.268974"
                                 z3="-0.24258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.202853"
                                 y3="3.891794"
                                 z3="0.421392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.881772"
                                 y3="-1.8051"
                                 z3="-3.778123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.513133"
                                 y3="3.765762"
                                 z3="1.20701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.255332"
                                 y3="-2.301964"
                                 z3="0.393925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.616482"
                                 y3="0.160388"
                                 z3="-0.337131">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.268658"
                                 y3="-4.523102"
                                 z3="-0.142184">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.765169"
                                 y3="-1.092145"
                                 z3="-0.028166">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="1.208974"
                                 y3="-5.401074"
                                 z3="-2.522064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.803251"
                                 y3="0.103014"
                                 z3="0.900615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a55" order="S"/>
                           <bond atomRefs2="a35 a56" order="S"/>
                           <bond atomRefs2="a36 a57" order="S"/>
                        </bondArray>
                        <formula concise="C23H21N7O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">470.28939999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H21N7O6/c1-26(24-15-17-6-3-9-20(12-17)28(31)32)23(19-8-5-11-22(14-19)30(35)36)27(2)25-16-18-7-4-10-21(13-18)29(33)34/h3-16,23H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,33,34,21,29,30,17,35,36,22,27,28,16,23,24,25,26,15,31,32,20,14,9,10,7,8,12,13,11,3,5,4,6,1,2/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)(20,21)(24,25)(26,27)(28,29)(31,32,33,34)(35,36)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,31.1,32.1,33.1,34.1,35.1,36.1/rA:57O1O1O1O1O1O1NNN2N2NNNCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s2;s3s5;s4s6;s7s8;s14;s15;s15;s7;s8;s11s16;s17;s20s21;s9;s10;s23;s24;s25;s26;s25;s26;s12s27;s13s28;s29;s30;s31s33;s32s34;s14;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;s24;s27;s28;s29;s30;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0894820 0.0761156 0.0525202</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= 370 370 370 370 370 MxSgAt= 57 MxSgA2= 57.</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </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= 33411 NPrTT= 173985 LenC2= 25559 LenP2D= 75322.</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= 402 RedAO= T EigKep= 6.59D-04 NBF= 402</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402</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= 374 375 376 376 376 MxSgAt= 57 MxSgA2= 57.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">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">-1720.25495018342</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1720.17268174519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.082268438227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.03227909850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.859597353305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.06299416901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030715070512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.09934810419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036353935180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.11115870061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011810596420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.11727676922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006118068608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.11832230142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001045532199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.11836723602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044934603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.11837379589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006559871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.11855991608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000186120185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.11857678771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016871631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.11853096886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000045818845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.11857954705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048578190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.11858300374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003456689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.11858301278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.11858301417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.11858301442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.11858301449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.11858301456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</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">-1721.11858301</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.715395869987e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.138854353673e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.266537086584e+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=      508300 IEndB=      508300 NGot=   939524096 MDV=   939194443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939194443 LenY=   939032398</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">-3.84937768e+00 2.53120019e+00 4.91454888e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">8 8 8 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.079633524 -0.027104092 0.048178517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.085359244 -0.041146427 0.003861678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016081559 -0.094339860 -0.004844806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.083571164 -0.024152667 -0.040949663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025432672 0.066888086 -0.063643848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013756182 0.061145183 0.072364219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020911828 0.016786393 -0.007658227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018471723 0.021459200 -0.007149913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009462470 -0.006352612 -0.006330843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003015973 -0.011650011 -0.007203922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004598553 0.056890959 -0.042282613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033653562 0.022319702 0.056023394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057166776 -0.030252943 -0.025655941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006766359 0.000301114 0.010737385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005180331 0.010657270 -0.008637603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011142795 -0.012077150 0.008612613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002464450 0.004625884 -0.005050055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013470466 0.003640208 -0.007957765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000122216 -0.011049004 0.010897733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000043606 0.009632582 -0.007427710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009912962 0.004003006 -0.002726570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009544748 -0.008843859 0.008592105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004973890 -0.011787162 0.011086319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013199815 0.000296789 -0.003035579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004279796 0.011025523 0.002718989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012884703 0.005942043 0.005999996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004235856 0.002157502 -0.012869565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005937357 0.006336117 0.006674372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002062624 0.001928403 0.010994153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008833687 -0.008294135 -0.008242529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005912488 0.004895342 0.007382515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008082849 -0.004055308 -0.003201339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002537237 -0.006210897 0.007574228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002752218 -0.006138732 -0.007062522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004882929 -0.014103587 -0.004388525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016704313 0.000241831 -0.002392369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002452963 -0.011574344 0.001741953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011194342 0.004622701 0.001851941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000754964 0.002766335 -0.001647017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004327216 -0.000716236 0.003383880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002433373 0.002963338 0.000581656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001492068 0.000690073 0.007849782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002900883 0.003668475 -0.005927393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000106964 -0.001788329 -0.002403173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000760646 0.000557797 -0.000298652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001902373 0.000645515 -0.000140948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001541463 -0.000136216 0.000057631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001790331 0.003275257 -0.006766679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004073410 0.001079985 0.004343278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000346544 -0.001406626 0.001975827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000523195 -0.000019850 -0.000082429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000135169 0.000568413 -0.000506693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000257838 0.001874125 0.002466997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000558590 -0.001686742 0.001399494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000268139 -0.001141207 -0.001275490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000460625 0.001080389 -0.000979970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000400865 0.001062459 0.001389698</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.094339860</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021170839</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">-1721.17786485930</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.17788151109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016651793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.17788132579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000185300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.17788151963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000193838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.17788159920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.17788163777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.17788163987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.17788163998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.17788164006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.17788164014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</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">-1721.17788164</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.713425749307e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.133658772379e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.241709068867e+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=      508300 IEndB=      508300 NGot=   939524096 MDV=   939194443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939194443 LenY=   939032398</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="402">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402</array>
                     <array dataType="xsd:string" dictRef="x:label" size="402">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="402">-18.815073 -18.814963 -18.802336 -18.802207 -18.801264 -18.801251 -14.225595 -14.212817 -14.211545 -14.087148 -14.080516 -14.064249 -14.056233 -10.024941 -9.994236 -9.979420 -9.977993 -9.969084 -9.967346 -9.956915 -9.956124 -9.955334 -9.953003 -9.952585 -9.951715 -9.951092 -9.948205 -9.947550 -9.941002 -9.940079 -9.938296 -9.938122 -9.937448 -9.937092 -9.935312 -9.934937 -1.124410 -1.111363 -1.110377 -0.976603 -0.969194 -0.955933 -0.954862 -0.948694 -0.843469 -0.830372 -0.823431 -0.814462 -0.791458 -0.764968 -0.746956 -0.743133 -0.737480 -0.720341 -0.714319 -0.698386 -0.670546 -0.657829 -0.649995 -0.644767 -0.643513 -0.603077 -0.594938 -0.579369 -0.569024 -0.565826 -0.547537 -0.538738 -0.522386 -0.512711 -0.506559 -0.504654 -0.492337 -0.486771 -0.483217 -0.478847 -0.474015 -0.470159 -0.469456 -0.468968 -0.460973 -0.459853 -0.457984 -0.451664 -0.448539 -0.442707 -0.437265 -0.430494 -0.425489 -0.423112 -0.420026 -0.416838 -0.411891 -0.407233 -0.404707 -0.400837 -0.395063 -0.383333 -0.373908 -0.371487 -0.367586 -0.363288 -0.353312 -0.352624 -0.349088 -0.344155 -0.339221 -0.338405 -0.334724 -0.284925 -0.279297 -0.277443 -0.277076 -0.273110 -0.270983 -0.270046 -0.268943 -0.261575 -0.260884 -0.259308 -0.258325 -0.257533 -0.252787 -0.244760 -0.240207 -0.238380 -0.213508 -0.197078 -0.153412 -0.140347 -0.138818 -0.097828 -0.093790 -0.086212 -0.068373 -0.057136 -0.052766 -0.015275 -0.013344 0.022335 0.037171 0.040335 0.046373 0.051298 0.056818 0.064375 0.066471 0.071295 0.075629 0.079306 0.083196 0.089421 0.092956 0.100271 0.102938 0.106963 0.108434 0.109787 0.116791 0.117797 0.123580 0.124438 0.129247 0.134649 0.135581 0.138392 0.139565 0.143675 0.149578 0.151374 0.156169 0.159953 0.167252 0.170659 0.177760 0.179740 0.181042 0.184826 0.192260 0.197465 0.201899 0.205911 0.207452 0.213001 0.217360 0.220976 0.225901 0.229733 0.233766 0.237723 0.240114 0.245999 0.250676 0.252307 0.259592 0.267533 0.276223 0.280427 0.281670 0.284428 0.288918 0.290622 0.293667 0.298302 0.302546 0.305809 0.306684 0.310638 0.315093 0.317365 0.319317 0.322052 0.330093 0.334225 0.334583 0.339603 0.341885 0.344236 0.350149 0.352428 0.354076 0.358658 0.360943 0.365312 0.367487 0.371099 0.373632 0.375801 0.377661 0.381457 0.384256 0.387985 0.391675 0.394152 0.401020 0.406063 0.413856 0.419261 0.421082 0.427649 0.435423 0.443452 0.447180 0.454157 0.457032 0.465728 0.475893 0.477612 0.484169 0.489268 0.496351 0.499912 0.510944 0.516213 0.523023 0.524736 0.527810 0.531023 0.534507 0.541085 0.546794 0.550159 0.556921 0.562235 0.566665 0.571459 0.583916 0.586773 0.590399 0.602706 0.609403 0.617346 0.621261 0.626835 0.634819 0.635837 0.644072 0.645535 0.654211 0.655277 0.660712 0.666048 0.669997 0.673275 0.680528 0.683484 0.691829 0.696183 0.706246 0.714293 0.723154 0.727422 0.734382 0.738294 0.750708 0.768281 0.778229 0.803701 0.808802 0.817199 0.820291 0.822531 0.832559 0.838525 0.856968 0.863857 0.884537 0.886450 0.889844 0.902368 0.913448 0.922930 0.932508 0.934165 0.938287 0.942765 0.952806 0.966854 0.973582 0.982051 0.987586 1.004193 1.016328 1.026992 1.034217 1.046937 1.050051 1.058720 1.062404 1.081703 1.083792 1.096308 1.104945 1.109740 1.123793 1.147902 1.152025 1.168010 1.176967 1.192936 1.212532 1.221740 1.238297 1.252002 1.268680 1.284309 1.311824 1.324180 1.347112 1.358545 1.366183 1.371778 1.388225 1.437352 1.449707 1.459447 1.474681 1.534497 1.537854 1.544644 1.551221 1.558067 1.588513 1.735019 1.740984 1.745712 22.256459 22.260605 22.300172 22.495545 22.507962 22.509254 22.519570 22.522382 22.530703 22.543690 22.554447 22.600897 22.604062 22.615531 22.642265 22.647475 22.666141 22.672726 22.691416 22.697066 22.741363 22.756197 22.759222 31.330515 31.340733 31.341952 31.414008 31.442600 31.526389 31.538957 41.434136 41.446225 41.447826 41.540395 41.551098 41.553672</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="402">29.116689 29.116849 29.116752 29.116917 29.116167 29.117450 22.046773 22.046858 22.046856 22.047455 22.048292 22.045991 22.046257 15.958356 15.954029 15.954460 15.954279 15.957177 15.953904 15.953741 15.954096 15.952601 15.954002 15.955243 15.956875 15.954270 15.954353 15.952904 15.953143 15.954465 15.954373 15.954268 15.955621 15.955206 15.952894 15.953898 2.498810 2.498061 2.499215 1.934827 2.819738 2.820206 2.821602 2.042230 1.644878 1.662586 1.595012 1.695963 1.878261 1.786542 1.800621 1.832512 1.672546 1.631697 1.662961 1.601660 1.745250 1.899536 1.807847 1.920470 1.818912 1.620289 1.594460 1.600035 1.621002 1.591837 1.782784 1.812328 1.928951 1.818084 1.894677 1.393288 1.654518 1.333151 1.705407 1.667812 1.654545 1.708884 1.533746 1.710670 1.779724 1.651612 1.655031 1.960890 2.109673 1.552480 1.776470 1.587948 1.375011 1.425992 1.656326 1.329921 1.294571 1.491562 1.319848 1.379217 1.255223 1.175528 1.146082 1.114485 1.162908 1.350773 1.420204 1.439124 1.463882 1.321987 1.413766 1.407645 1.434052 2.123375 1.389114 1.553099 1.395913 1.664123 2.379097 2.287763 2.094601 1.418435 1.423953 1.949116 2.182516 2.293394 2.586391 1.868651 2.588504 2.529321 1.630165 1.701534 2.425075 2.423888 2.451886 1.727272 1.723518 1.463514 1.780407 1.611737 1.724043 1.800614 1.757574 1.440138 2.090515 2.153572 2.037615 2.278950 2.664392 1.490522 1.792649 1.718913 1.568357 1.750814 1.540432 1.666847 1.612765 1.727479 1.400550 1.772557 1.749334 1.453161 1.507889 1.520410 1.917514 1.447175 1.392639 1.556724 1.458552 1.625489 1.643265 1.604561 2.062117 2.047687 1.649211 2.054688 2.141609 1.727918 1.751977 1.626747 2.237069 1.642524 2.147016 1.666245 1.767585 1.876135 1.817405 1.686056 1.966410 1.501460 1.804040 1.808741 1.439530 1.819289 1.793989 1.338648 1.575259 1.995166 1.597280 1.670117 1.573486 1.613336 1.498508 1.276381 1.683690 1.369034 1.679043 1.442086 1.870717 1.941085 1.895089 1.716830 1.567385 1.707493 1.919641 1.812226 1.837764 1.892326 1.809777 1.939944 1.856040 1.998235 1.958898 1.673213 1.762600 1.875308 2.037623 1.815458 1.877792 1.759934 2.057751 2.211254 1.854835 2.010988 2.219420 1.879677 2.018335 2.095491 1.837941 2.391320 1.860992 1.750691 2.046927 2.054536 2.159761 2.080175 1.975877 1.906713 1.813052 2.276153 2.036913 2.183439 2.032536 2.014459 2.060934 1.934181 2.192944 2.243015 2.317517 2.362236 2.145133 2.280662 2.560637 2.329747 2.347842 2.497229 2.303545 2.519465 2.113563 2.591330 2.900801 2.465315 2.867698 2.935963 2.592630 2.287816 2.289491 2.382906 2.336431 2.408015 2.255747 2.385281 2.383620 2.447192 2.303254 2.348874 2.509298 2.493158 2.580330 2.461901 2.272663 2.302768 2.463715 2.410506 2.275530 2.331596 2.282963 2.314301 2.362841 2.385449 2.303144 2.542868 2.586528 2.450968 2.238437 2.363900 2.653899 2.536346 2.726458 2.803877 2.642530 2.618185 2.698492 2.793931 2.770280 2.794755 2.803979 2.854398 2.890848 2.772134 2.839378 2.803057 2.858663 2.877628 2.795196 2.674142 2.670060 2.862243 2.847350 2.775698 2.812553 2.844514 2.980503 2.899867 2.865771 2.914284 2.955120 2.934927 2.838143 2.667062 2.630596 2.760162 2.682872 2.772753 2.952835 2.947593 2.729105 2.924669 3.125255 2.758815 2.892660 2.911120 3.181049 3.475099 3.671981 3.789079 3.664090 3.685143 3.058860 3.334328 3.123235 4.375092 4.695502 4.600327 3.742744 4.420609 3.897113 5.344250 5.355377 5.358548 57.410910 57.409083 57.406930 57.395690 57.405451 57.407141 57.405617 57.412019 57.407668 57.406373 57.405219 57.401256 57.403079 57.402582 57.392739 57.394622 57.397751 57.400645 57.396035 57.397073 57.383942 57.381981 57.382305 80.066745 80.066719 80.066803 80.090496 80.090021 80.048398 80.048067 105.851710 105.851819 105.851723 105.838437 105.838626 105.838461</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.713425749307D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT52731.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 02:56:39 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="402">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="402">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  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  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|37  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|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="402">1.13260 0.85892 0.98349 0.90743 1.05667 1.22607 1.06495 0.24822 0.37771 0.31164 1.13258 0.85894 0.97855 0.91513 0.99076 1.17186 1.19195 0.20371 0.35455 0.39246 1.13260 0.85894 0.98176 0.90697 1.11352 0.93584 1.30083 0.36615 0.17536 0.41450 1.13260 0.85893 0.98217 0.90707 1.02541 1.16530 1.15911 0.22530 0.37311 0.35374 1.13259 0.85894 0.98170 0.90495 1.09185 1.16310 1.09605 0.35464 0.30934 0.29505 1.13259 0.85894 0.98154 0.90590 1.36943 1.00466 0.97686 0.43088 0.28055 0.24819 1.15941 0.83079 0.84173 0.74908 1.13924 0.91518 0.94110 0.32266 0.06218 0.10534 1.15943 0.83076 0.83556 0.79797 0.88268 1.11604 0.99177 0.05880 0.32117 0.18858 1.15980 0.83021 0.89387 0.74388 0.88664 0.87755 1.14312 0.25008 -0.00930 0.21269 1.15975 0.83020 0.88969 0.76055 0.87587 0.97731 1.06086 -0.10549 0.26724 0.24689 1.15949 0.83051 0.90031 0.56707 0.96815 1.01588 0.99971 0.06642 0.22616 0.23683 1.15950 0.83051 0.90113 0.56415 0.99390 0.97333 1.01504 0.26835 0.06498 0.19892 1.15950 0.83052 0.90112 0.56282 1.01299 0.98778 0.98204 0.14406 0.21431 0.17314 1.17445 0.81386 0.72960 0.69886 0.83051 0.90811 0.80388 0.05276 0.17791 0.04287 1.17434 0.81391 0.75503 0.36389 0.91499 0.86611 0.83118 -0.15430 -0.12356 0.03335 1.17433 0.81380 0.75405 0.56840 0.95761 0.85553 0.81908 0.11198 0.14610 0.17532 1.17438 0.81398 0.75492 0.56236 0.92582 0.86905 0.82793 0.07212 0.22845 0.23044 1.17427 0.81427 0.73696 0.70055 0.89824 0.95402 0.82846 0.16796 0.21307 0.13683 1.17423 0.81432 0.73323 0.72164 0.96027 0.85673 0.87831 0.22664 0.14858 0.16627 1.17435 0.81384 0.76478 0.38496 0.96444 0.80543 0.82131 -0.23630 0.06757 0.12246 1.17437 0.81409 0.75553 0.52870 0.94789 0.85516 0.82229 0.10499 0.07348 0.11348 1.17436 0.81400 0.75457 0.58265 0.93901 0.85961 0.82561 0.13019 0.13984 0.17386 1.17428 0.81403 0.76063 0.51601 0.81368 0.89935 0.91052 0.22353 0.04099 0.20257 1.17429 0.81412 0.75835 0.53436 0.88264 0.85561 0.88844 0.01449 0.23471 0.24227 1.17434 0.81385 0.75646 0.43380 0.80510 0.91230 0.89793 0.10523 -0.15400 -0.20298 1.17436 0.81387 0.75903 0.41885 0.91272 0.83907 0.86119 -0.16365 -0.01739 -0.07524 1.17434 0.81390 0.75247 0.57940 0.79192 0.92252 0.91334 0.19752 0.17554 0.20114 1.17432 0.81395 0.74929 0.59174 0.91599 0.84473 0.87506 0.14172 0.21384 0.21106 1.17438 0.81390 0.75452 0.59443 0.78881 0.92117 0.90845 0.22282 0.07958 0.18601 1.17438 0.81395 0.75660 0.57430 0.95589 0.81803 0.84069 0.12880 0.16283 0.14035 1.17436 0.81390 0.76795 0.35052 0.83042 0.94144 0.81718 0.16778 -0.19347 -0.01206 1.17436 0.81393 0.76853 0.34816 0.83785 0.86278 0.88872 -0.08756 0.06160 -0.01334 1.17438 0.81410 0.75630 0.51530 0.79323 0.93122 0.90006 0.17335 0.02996 0.10247 1.17438 0.81409 0.75592 0.52292 0.91737 0.83807 0.86858 -0.08909 0.19526 0.18579 1.17436 0.81404 0.75465 0.55652 0.79235 0.95221 0.88139 0.18224 0.16200 0.10612 1.17436 0.81405 0.75575 0.55219 0.96577 0.81630 0.84290 0.15354 0.15371 0.14456 0.50658 0.24533 0.50255 0.23644 0.51702 0.22592 0.51559 0.24776 0.51341 0.26505 0.50415 0.22509 0.51024 0.25036 0.50923 0.22927 0.51008 0.23920 0.51516 0.23920 0.50621 0.20576 0.51470 0.24808 0.51643 0.25627 0.50421 0.19611 0.50749 0.21622 0.51166 0.20153 0.50901 0.20888 0.51578 0.24121 0.51491 0.23785 0.50736 0.20931 0.50679 0.20812</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">-0.167701 -0.190486 -0.186472 -0.182751 -0.188215 -0.189555 -0.066702 -0.182742 0.011452 0.037119 0.029468 0.030191 0.031739 -0.232799 0.525050 -0.376202 -0.459447 -0.624632 -0.680208 0.317150 -0.189990 -0.393700 -0.355601 -0.399284 0.457971 0.477172 -0.522084 -0.531691 -0.444057 -0.365815 0.341990 0.344972 -0.190362 -0.183267 -0.375893 -0.373125 0.248091 0.261010 0.257063 0.236647 0.221535 0.270767 0.239400 0.261499 0.250725 0.245643 0.288037 0.237220 0.227307 0.299688 0.276291 0.286812 0.282114 0.243008 0.247232 0.283328 0.285090</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                             dictRef="g:totaloccup"
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">-0.199387 -0.201770 -0.206786 -0.204588 -0.205044 -0.209258 -0.101475 -0.120792 -0.040119 -0.004197 0.019586 0.019670 0.020416 -0.165238 0.444996 -0.511782 -0.336683 -0.595118 -0.642457 0.367007 -0.204051 -0.379670 -0.317211 -0.392880 0.454234 0.484740 -0.507641 -0.521039 -0.419326 -0.357584 0.380318 0.380902 -0.198638 -0.194629 -0.376849 -0.370713 0.212659 0.302544 0.272865 0.212774 0.232438 0.265523 0.246334 0.228304 0.250561 0.245985 0.292666 0.255323 0.228887 0.316510 0.279792 0.239454 0.272542 0.240264 0.241445 0.288458 0.287725</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">-3.07552992e+00 1.39739872e+00 -5.33064866e-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">-7.8172 3.5518 -1.3549</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.6925</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-230.1774 -204.3874 -271.8453</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-30.5997 -0.2642 -43.5839</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.2926 31.0826 -36.3753 -30.5997 -0.2642 -43.5839</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-431.9623 -12.2808 138.0873 -114.7198 -210.8251 -96.0514 8.9922 89.8635 115.5507 -26.9216</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13469.3815 -8290.2501 -9854.3148 -1781.3864 -719.3577 -1167.4195 -2845.4072 383.4359 -3213.2152 -3661.3980 -3509.5144 -3467.6503 -1110.5264 -94.1886 -312.4105</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">-1721.1778816</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.712E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.37E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.9349404,23.1091809,-27.0441213,-22.7501023,-0.1964574,-32.4035408</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C23H21N7O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.0755299 1.3973987 -0.5330649</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="-3.29946144"
                        y3="-0.01889791"
                        z3="5.04817985">
                     <property dictRef="cc:force">
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,33,34,21,29,30,17,35,36,22,27,28,16,23,24,25,26,15,31,32,20,14,9,10,7,8,12,13,11,3,5,4,6,1,2/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)(20,21)(24,25)(26,27)(28,29)(31,32,33,34)(35,36)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,31.1,32.1,33.1,34.1,35.1,36.1/rA:57O1O1O1O1O1O1NNN2N2NNNCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s2;s3s5;s4s6;s7s8;s14;s15;s15;s7;s8;s11s16;s17;s20s21;s9;s10;s23;s24;s25;s26;s25;s26;s12s27;s13s28;s29;s30;s31s33;s32s34;s14;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;s24;s27;s28;s29;s30;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000249173</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H21N7O6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.29946"
                        y3="-0.0189"
                        z3="5.04818"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.88732"
                        y3="1.66123"
                        z3="4.4288"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.66005"
                        y3="-5.30445"
                        z3="-4.8826"/>
                  <atom elementType="O"
                        id="a4"
                        x3="7.01942"
                        y3="2.02466"
                        z3="1.77135"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.45195"
                        y3="-3.43014"
                        z3="-5.54816"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.80813"
                        y3="3.95101"
                        z3="1.90837"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.12752"
                        y3="1.36826"
                        z3="-2.00014"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.13953"
                        y3="2.87933"
                        z3="-0.2660"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.49528"
                        y3="0.1705"
                        z3="-2.23762"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.02268"
                        y3="2.17946"
                        z3="-0.07341"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-2.74645"
                        y3="0.73573"
                        z3="4.15967"/>
                  <atom elementType="N"
                        id="a12"
                        x3="0.12076"
                        y3="-4.15489"
                        z3="-4.64685"/>
                  <atom elementType="N"
                        id="a13"
                        x3="5.92741"
                        y3="2.69671"
                        z3="1.62287"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.29884"
                        y3="2.06562"
                        z3="-0.69553"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.85933"
                        y3="1.1396"
                        z3="0.40074"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.50265"
                        y3="1.32283"
                        z3="1.75152"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.83852"
                        y3="0.16828"
                        z3="0.06624"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.29136"
                        y3="2.19318"
                        z3="-3.21257"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.21041"
                        y3="4.3478"
                        z3="-0.17118"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.12565"
                        y3="0.52822"
                        z3="2.73622"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.44686"
                        y3="-0.61808"
                        z3="1.06854"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.09506"
                        y3="-0.44709"
                        z3="2.42394"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.95479"
                        y3="-0.57833"
                        z3="-1.29322"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.14237"
                        y3="2.80346"
                        z3="0.25704"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.38097"
                        y3="-1.88425"
                        z3="-1.65088"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.38904"
                        y3="2.04374"
                        z3="0.42519"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.41397"
                        y3="-2.38672"
                        z3="-2.98059"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.53655"
                        y3="2.70671"
                        z3="0.93166"/>
                  <atom elementType="C"
                        id="a29"
                        x3="0.23367"
                        y3="-2.67538"
                        z3="-0.63745"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.49345"
                        y3="0.6628"
                        z3="0.08043"/>
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                        x3="0.16308"
                        y3="-3.63836"
                        z3="-3.25132"/>
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                        id="a32"
                        x3="4.73618"
                        y3="1.98526"
                        z3="1.09066"/>
                  <atom elementType="C"
                        id="a33"
                        x3="0.80498"
                        y3="-3.93145"
                        z3="-0.93809"/>
                  <atom elementType="C"
                        id="a34"
                        x3="3.70533"
                        y3="-0.03472"
                        z3="0.24979"/>
                  <atom elementType="C"
                        id="a35"
                        x3="0.77878"
                        y3="-4.4329"
                        z3="-2.25521"/>
                  <atom elementType="C"
                        id="a36"
                        x3="4.84934"
                        y3="0.61757"
                        z3="0.76179"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.09394"
                        y3="2.80932"
                        z3="-0.89981"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.75382"
                        y3="2.05869"
                        z3="2.05277"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.11117"
                        y3="0.02689"
                        z3="-0.9852"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.23161"
                        y3="2.77147"
                        z3="-3.15738"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.4458"
                        y3="2.89644"
                        z3="-3.35516"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.32958"
                        y3="1.51673"
                        z3="-4.07864"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.51388"
                        y3="4.83297"
                        z3="-0.88556"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.23508"
                        y3="4.67895"
                        z3="-0.40027"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.95673"
                        y3="4.69798"
                        z3="0.84959"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.19466"
                        y3="-1.36787"
                        z3="0.79218"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.54675"
                        y3="-1.03885"
                        z3="3.2241"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.87684"
                        y3="-0.26897"
                        z3="-0.24258"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.20285"
                        y3="3.89179"
                        z3="0.42139"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.88177"
                        y3="-1.8051"
                        z3="-3.77812"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.51313"
                        y3="3.76576"
                        z3="1.20701"/>
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                        id="a52"
                        x3="0.25533"
                        y3="-2.30196"
                        z3="0.39393"/>
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                        id="a53"
                        x3="1.61648"
                        y3="0.16039"
                        z3="-0.33713"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.26866"
                        y3="-4.5231"
                        z3="-0.14218"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.76517"
                        y3="-1.09214"
                        z3="-0.02817"/>
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                        id="a56"
                        x3="1.20897"
                        y3="-5.40107"
                        z3="-2.52206"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.80325"
                        y3="0.10301"
                        z3="0.90062"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
               </bondArray>
               <formula concise="C23H21N7O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">470.28939999999966</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/C23H21N7O6/c1-26(24-15-17-6-3-9-20(12-17)28(31)32)23(19-8-5-11-22(14-19)30(35)36)27(2)25-16-18-7-4-10-21(13-18)29(33)34/h3-16,23H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,33,34,21,29,30,17,35,36,22,27,28,16,23,24,25,26,15,31,32,20,14,9,10,7,8,12,13,11,3,5,4,6,1,2/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)(20,21)(24,25)(26,27)(28,29)(31,32,33,34)(35,36)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,31.1,32.1,33.1,34.1,35.1,36.1/rA:57O1O1O1O1O1O1NNN2N2NNNCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s2;s3s5;s4s6;s7s8;s14;s15;s15;s7;s8;s11s16;s17;s20s21;s9;s10;s23;s24;s25;s26;s25;s26;s12s27;s13s28;s29;s30;s31s33;s32s34;s14;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;s24;s27;s28;s29;s30;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
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            <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-29063.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=000249173-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">000249173</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">16 16 16 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">0 0 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /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">0.000175 0.000049 0.078700 0.022605</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">-1.855444e-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">3660.2750396452</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">402</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">948</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">402</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">128</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">128</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H21N7O6</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="-0.746085"
                                 y3="5.169748"
                                 z3="-3.366749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.265705"
                                 y3="4.255614"
                                 z3="-1.932973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.698877"
                                 y3="-4.506808"
                                 z3="-0.709344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.059131"
                                 y3="-4.184913"
                                 z3="-0.988745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.495323"
                                 y3="-3.316016"
                                 z3="1.222784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.670336"
                                 y3="-2.512573"
                                 z3="0.434822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.501599"
                                 y3="1.285063"
                                 z3="2.363305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.93587"
                                 y3="1.788969"
                                 z3="2.095832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.031025"
                                 y3="0.271354"
                                 z3="1.599864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.248298"
                                 y3="0.706503"
                                 z3="1.315906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-1.055797"
                                 y3="4.53387"
                                 z3="-2.287646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="5.14874"
                                 y3="-3.585389"
                                 z3="0.009138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-5.792119"
                                 y3="-3.147676"
                                 z3="-0.268312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.457621"
                                 y3="2.271855"
                                 z3="1.970854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.768313"
                                 y3="2.958371"
                                 z3="0.627111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.271571"
                                 y3="3.370917"
                                 z3="-0.229533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.109467"
                                 y3="3.288943"
                                 z3="0.301191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.722763"
                                 y3="1.103241"
                                 z3="3.810843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.874154"
                                 y3="2.361799"
                                 z3="3.076601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.05101"
                                 y3="4.097246"
                                 z3="-1.394669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.409183"
                                 y3="4.014336"
                                 z3="-0.872271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.377271"
                                 y3="4.429161"
                                 z3="-1.740136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.694583"
                                 y3="0.041248"
                                 z3="0.343428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.446682"
                                 y3="0.147997"
                                 z3="1.380945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.389472"
                                 y3="-1.016699"
                                 z3="-0.405228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.755524"
                                 y3="-1.034381"
                                 z3="0.564718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.43831"
                                 y3="-1.786036"
                                 z3="0.16902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.0885"
                                 y3="-1.519031"
                                 z3="0.531225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.001184"
                                 y3="-1.2880"
                                 z3="-1.749227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.757243"
                                 y3="-1.726146"
                                 z3="-0.184718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.050509"
                                 y3="-2.787713"
                                 z3="-0.602171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.390244"
                                 y3="-2.655077"
                                 z3="-0.245463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="2.635429"
                                 y3="-2.3007"
                                 z3="-2.501999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-2.086516"
                                 y3="-2.859595"
                                 z3="-0.953308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="3.673063"
                                 y3="-3.069249"
                                 z3="-1.936677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-3.413755"
                                 y3="-3.342153"
                                 z3="-0.997729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.543011"
                                 y3="3.062424"
                                 z3="2.742022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.317185"
                                 y3="3.137612"
                                 z3="-0.016807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.915338"
                                 y3="2.964134"
                                 z3="0.968217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.854736"
                                 y3="2.083704"
                                 z3="4.303589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.881576"
                                 y3="0.568195"
                                 z3="4.296659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.635722"
                                 y3="0.504187"
                                 z3="3.940347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.187523"
                                 y3="1.605604"
                                 z3="3.825503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.386396"
                                 y3="3.196409"
                                 z3="3.603486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.784778"
                                 y3="2.754218"
                                 z3="2.580889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.449659"
                                 y3="4.254238"
                                 z3="-1.112293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.574783"
                                 y3="4.991997"
                                 z3="-2.655931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.89215"
                                 y3="0.578648"
                                 z3="-0.178995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.255837"
                                 y3="0.525065"
                                 z3="2.027653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.760848"
                                 y3="-1.598645"
                                 z3="1.195682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.891695"
                                 y3="-1.02963"
                                 z3="1.090975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.200167"
                                 y3="-0.693271"
                                 z3="-2.205652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.724868"
                                 y3="-1.368976"
                                 z3="-0.134901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.322407"
                                 y3="-2.488699"
                                 z3="-3.534078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.303352"
                                 y3="-3.379522"
                                 z3="-1.514835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.186467"
                                 y3="-3.858301"
                                 z3="-2.491151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-3.697667"
                                 y3="-4.220673"
                                 z3="-1.582184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a55" order="S"/>
                           <bond atomRefs2="a35 a56" order="S"/>
                           <bond atomRefs2="a36 a57" order="S"/>
                        </bondArray>
                        <formula concise="C23H21N7O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">470.28939999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H21N7O6/c1-26(24-15-17-6-3-9-20(12-17)28(31)32)23(19-8-5-11-22(14-19)30(35)36)27(2)25-16-18-7-4-10-21(13-18)29(33)34/h3-16,23H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,33,34,21,29,30,17,35,36,22,27,28,16,23,24,25,26,15,31,32,20,14,9,10,7,8,12,13,11,3,5,4,6,1,2/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)(20,21)(24,25)(26,27)(28,29)(31,32,33,34)(35,36)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,31.1,32.1,33.1,34.1,35.1,36.1/rA:57O1O1O1O1O1O1NNN2N2NNNCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s2;s3s5;s4s6;s7s8;s14;s15;s15;s7;s8;s11s16;s17;s20s21;s9;s10;s23;s24;s25;s26;s25;s26;s12s27;s13s28;s29;s30;s31s33;s32s34;s14;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;s24;s27;s28;s29;s30;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0894820 0.0761156 0.0525202</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= 33411 NPrTT= 173985 LenC2= 25559 LenP2D= 75322.</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= 402 RedAO= T EigKep= 6.59D-04 NBF= 402</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402</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= 373 374 376 376 376 MxSgAt= 57 MxSgA2= 57.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">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">-1720.24053321262</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1720.47579685801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.235263645385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1710.05601111171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">10.419785746293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1720.61344274774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-10.557431636028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.06109485069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.447652102946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1720.42889612622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.632198724468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.06886113503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.639965008807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1720.97145041615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.097410718881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.17481776466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.203367348514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.17707207634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002254311680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.17747494790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000402871558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.17780232911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000327381210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.17781434680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012017695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.17780358235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010764455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.17778763838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015943971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.17777607690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011561473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.17781849301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042416107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.17782538617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006893158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.17782559067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000204501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.17782561868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.17782562284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.17782562342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.17782562350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1721.17782562361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</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">-1721.17782562</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.713426072802e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.133658844144e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.241709503368e+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=      508960 IEndB=      508960 NGot=   939524096 MDV=   939193783</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939193783 LenY=   939031738</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=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523120 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= 620000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 3.51D-14 1.00D-09 XBig12= 1.11D+03 1.63D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 3.51D-14 1.00D-09 XBig12= 1.02D+03 7.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 3.51D-14 1.00D-09 XBig12= 2.60D+00 1.12D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 3.51D-14 1.00D-09 XBig12= 2.48D-03 4.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">139 vectors produced by pass 4 Test12= 3.51D-14 1.00D-09 XBig12= 5.86D-07 7.43D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">35 vectors produced by pass 5 Test12= 3.51D-14 1.00D-09 XBig12= 6.60D-11 6.54D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.51D-14 1.00D-09 XBig12= 1.27D-14 1.13D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.75D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 861 with 174 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 369.48 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">412.542 -6.884 373.089 6.721 56.652 322.818</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">813.343 -7.642 738.243 4.033 220.513 816.823</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">PT17620.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 04:10:22 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="128">-18.81508 -18.81497 -18.80234 -18.80221 -18.80126 -18.80125 -14.22560 -14.21282 -14.21154 -14.08714 -14.08051 -14.06424 -14.05623 -10.02494 -9.99424 -9.97942 -9.97798 -9.96908 -9.96736 -9.95691 -9.95613 -9.95534 -9.95301 -9.95259 -9.95171 -9.95109 -9.94819 -9.94755 -9.94100 -9.94007 -9.93828 -9.93811 -9.93744 -9.93709 -9.93530 -9.93494 -1.12441 -1.11136 -1.11037 -0.97660 -0.96920 -0.95593 -0.95486 -0.94869 -0.84347 -0.83037 -0.82342 -0.81446 -0.79146 -0.76497 -0.74696 -0.74313 -0.73748 -0.72034 -0.71431 -0.69839 -0.67055 -0.65783 -0.64999 -0.64476 -0.64351 -0.60308 -0.59494 -0.57937 -0.56902 -0.56583 -0.54753 -0.53873 -0.52239 -0.51271 -0.50655 -0.50465 -0.49233 -0.48677 -0.48322 -0.47884 -0.47402 -0.47016 -0.46945 -0.46896 -0.46097 -0.45985 -0.45798 -0.45166 -0.44854 -0.44271 -0.43727 -0.43049 -0.42549 -0.42311 -0.42002 -0.41684 -0.41189 -0.40723 -0.40471 -0.40083 -0.39506 -0.38333 -0.37391 -0.37148 -0.36759 -0.36329 -0.35331 -0.35262 -0.34908 -0.34415 -0.33922 -0.33840 -0.33472 -0.28493 -0.27930 -0.27744 -0.27708 -0.27311 -0.27099 -0.27005 -0.26894 -0.26157 -0.26088 -0.25931 -0.25832 -0.25753 -0.25279 -0.24476 -0.24021 -0.23838 -0.21350 -0.19708</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="274">-0.15341 -0.14035 -0.13881 -0.09783 -0.09379 -0.08621 -0.06838 -0.05713 -0.05276 -0.01527 -0.01335 0.02235 0.03717 0.04033 0.04637 0.05131 0.05683 0.06440 0.06649 0.07129 0.07564 0.07930 0.08319 0.08941 0.09296 0.10027 0.10293 0.10697 0.10844 0.10979 0.11680 0.11778 0.12357 0.12445 0.12925 0.13465 0.13559 0.13840 0.13956 0.14367 0.14958 0.15138 0.15618 0.15996 0.16725 0.17067 0.17777 0.17974 0.18104 0.18483 0.19225 0.19747 0.20190 0.20591 0.20745 0.21300 0.21738 0.22097 0.22590 0.22973 0.23377 0.23773 0.24011 0.24597 0.25069 0.25229 0.25960 0.26754 0.27619 0.28044 0.28166 0.28440 0.28890 0.29063 0.29365 0.29829 0.30254 0.30582 0.30669 0.31065 0.31509 0.31739 0.31934 0.32205 0.33011 0.33422 0.33458 0.33962 0.34189 0.34425 0.35015 0.35246 0.35410 0.35866 0.36097 0.36534 0.36749 0.37109 0.37367 0.37580 0.37769 0.38147 0.38427 0.38799 0.39169 0.39415 0.40102 0.40607 0.41389 0.41928 0.42109 0.42766 0.43543 0.44346 0.44719 0.45417 0.45705 0.46574 0.47589 0.47759 0.48418 0.48926 0.49635 0.49994 0.51094 0.51621 0.52304 0.52474 0.52782 0.53101 0.53451 0.54109 0.54681 0.55018 0.55693 0.56224 0.56669 0.57147 0.58392 0.58678 0.59041 0.60272 0.60942 0.61737 0.62130 0.62684 0.63481 0.63584 0.64407 0.64554 0.65422 0.65528 0.66073 0.66609 0.67000 0.67327 0.68052 0.68348 0.69182 0.69618 0.70627 0.71431 0.72316 0.72743 0.73439 0.73830 0.75075 0.76829 0.77822 0.80370 0.80881 0.81721 0.82032 0.82254 0.83258 0.83854 0.85697 0.86385 0.88453 0.88646 0.88984 0.90238 0.91344 0.92292 0.93250 0.93416 0.93829 0.94276 0.95279 0.96686 0.97355 0.98207 0.98759 1.00419 1.01636 1.02699 1.03420 1.04696 1.05007 1.05865 1.06241 1.08169 1.08378 1.09633 1.10495 1.10968 1.12378 1.14786 1.15201 1.16799 1.17696 1.19294 1.21254 1.22173 1.23826 1.25199 1.26864 1.28430 1.31181 1.32414 1.34710 1.35853 1.36616 1.37178 1.38823 1.43733 1.44969 1.45944 1.47468 1.53451 1.53785 1.54464 1.55123 1.55808 1.58852 1.73502 1.74096 1.74570 22.25646 22.26061 22.30017 22.49554 22.50796 22.50926 22.51956 22.52239 22.53071 22.54369 22.55444 22.60090 22.60406 22.61554 22.64226 22.64748 22.66614 22.67273 22.69142 22.69707 22.74136 22.75621 22.75922 31.33052 31.34074 31.34196 31.41401 31.44261 31.52640 31.53896 41.43413 41.44623 41.44783 41.54039 41.55110 41.55368</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="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="57">-0.199376 -0.201767 -0.206783 -0.204583 -0.205058 -0.209275 -0.101579 -0.120901 -0.040110 -0.004207 0.019597 0.019638 0.020388 -0.165012 0.445304 -0.511859 -0.336912 -0.595032 -0.642347 0.367052 -0.204099 -0.379640 -0.317325 -0.392922 0.454350 0.484704 -0.507348 -0.521057 -0.419639 -0.357459 0.380362 0.380978 -0.198562 -0.194585 -0.376962 -0.370852 0.212520 0.302541 0.272888 0.212747 0.232412 0.265497 0.246328 0.228257 0.250546 0.246009 0.292652 0.255371 0.228887 0.316454 0.279770 0.239541 0.272502 0.240225 0.241431 0.288491 0.287809</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.199376 -0.201767 -0.206783 -0.204583 -0.205058 -0.209275 -0.101579 -0.120901 -0.040110 -0.004207 0.019597 0.019638 0.020388 0.047508 0.445304 -0.209318 -0.064023 0.115624 0.082784 0.367052 0.041911 -0.086989 -0.061954 -0.164036 0.454350 0.484704 -0.190894 -0.241288 -0.180098 -0.084957 0.380362 0.380978 0.041663 0.046846 -0.088471 -0.083043</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">1.12615185e+00 2.70823506e+00 1.75912479e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.12542305e+02 -6.88381491e+00 3.73088989e+02 6.72142251e+00 5.66522905e+01 3.22817591e+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">-6.2433 -4.0683 -1.2568 -0.0005 -0.0004 -0.0002 7.4327 10.6854 14.3402</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="165">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="165">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="165">6.7327 10.6821 14.3272 20.4483 27.1863 36.4570 47.6030 51.2781 52.2774 56.6571 58.7001 78.3973 81.2363 90.4524 107.5216 126.6730 135.3375 150.0131 162.0703 169.5614 174.6172 187.8782 195.0134 229.0358 235.3204 242.3629 255.1953 265.0238 289.7710 302.9110 314.4366 323.2665 338.3691 352.5164 368.1426 380.9918 392.6940 413.7866 425.3153 426.5242 428.0011 433.0198 437.5158 493.5984 504.2355 519.5287 526.6880 536.8339 538.1580 558.0564 585.7630 620.3830 636.1446 652.3658 663.2358 670.6955 677.1127 686.9059 688.9591 694.8388 702.5905 704.4097 705.5504 769.0427 781.3267 782.4123 813.8479 816.7795 822.7696 866.3023 872.2736 877.6776 898.7384 909.7575 916.6496 936.6332 939.2897 945.9576 951.0072 952.2417 961.8261 962.7356 984.5089 985.9114 989.6847 990.5891 997.4002 1006.2831 1006.7498 1019.0454 1074.1222 1082.1369 1085.8404 1086.4514 1087.6808 1089.5775 1097.1791 1108.7325 1146.8262 1161.4461 1171.6021 1175.8995 1176.1502 1191.7939 1194.8730 1211.7461 1214.6639 1218.3674 1231.4267 1239.7565 1256.4561 1277.1349 1282.5169 1301.8050 1305.2257 1355.7648 1358.0420 1372.6924 1373.3671 1373.7172 1383.0667 1396.3440 1398.2793 1406.7333 1424.3647 1431.3214 1432.2161 1437.5624 1445.0988 1456.2535 1462.8372 1473.7590 1478.1663 1480.7865 1489.5529 1492.3619 1553.9960 1560.5013 1583.3507 1585.9911 1590.4087 1613.4772 1615.5503 1616.1845 2947.3894 2959.6671 2999.0931 3016.1328 3046.5447 3048.6955 3093.3612 3107.8112 3126.2501 3126.5721 3144.7118 3148.9952 3157.1216 3162.6196 3164.1311 3175.8756 3187.7187 3188.0316 3189.6331 3189.7254 3190.5999</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="165">5.3748 8.9828 8.5504 9.5642 6.5339 6.7598 4.7040 8.0970 11.4756 5.3674 9.1878 3.9007 5.5760 4.5920 5.4782 5.3175 1.3798 2.8854 4.9450 5.0690 3.9670 4.1963 1.5278 6.1536 5.6155 4.5699 5.3124 6.3978 3.8698 3.0855 2.6690 4.4087 5.3770 5.2832 7.3356 8.3999 7.1266 5.7974 3.4642 3.2897 3.4029 5.6546 6.3689 5.1370 6.8900 6.6214 6.0571 4.9258 5.0196 4.9986 4.6484 5.9458 6.3629 7.0683 7.4339 5.2260 6.4362 2.2182 2.2459 3.8822 4.2086 5.8048 5.5453 8.8588 7.8951 6.8512 1.5189 1.6604 1.4629 3.1060 6.0915 1.4555 1.5489 3.4243 4.0302 1.9156 1.6808 2.1410 1.7375 1.4039 1.3970 1.4681 5.3272 5.7514 5.9336 2.9633 1.3597 1.3755 1.3629 2.0695 1.7703 1.7692 1.5837 1.8923 1.6570 1.6758 1.2981 1.4166 2.8782 3.2422 1.1421 1.1561 1.1411 3.2065 2.1639 5.3742 6.2765 7.0765 3.8136 2.3543 1.8451 1.3419 1.3370 1.4776 1.5388 1.9070 1.7355 9.8192 10.5528 9.9070 3.3619 5.5038 3.1437 2.0878 1.3198 2.7047 3.0461 2.5069 1.4425 1.0468 1.0710 2.6705 2.4942 2.7641 1.1228 1.1378 5.8971 6.4729 6.0389 6.2200 6.9496 7.0229 7.0567 6.9851 1.0372 1.0412 1.0823 1.1009 1.0958 1.0867 1.0882 1.0960 1.0891 1.0978 1.0885 1.0885 1.0933 1.0917 1.0940 1.0933 1.0941 1.0918 1.0938 1.0964 1.0957</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="165">0.0001 0.0006 0.0010 0.0024 0.0028 0.0053 0.0063 0.0125 0.0185 0.0102 0.0187 0.0141 0.0217 0.0221 0.0373 0.0503 0.0149 0.0383 0.0765 0.0859 0.0713 0.0873 0.0342 0.1902 0.1832 0.1582 0.2038 0.2648 0.1914 0.1668 0.1555 0.2714 0.3627 0.3868 0.5858 0.7184 0.6475 0.5848 0.3692 0.3526 0.3673 0.6247 0.7183 0.7374 1.0321 1.0530 0.9900 0.8364 0.8565 0.9172 0.9397 1.3483 1.5171 1.7723 1.9267 1.3851 1.7386 0.6167 0.6281 1.1043 1.2240 1.6970 1.6264 3.0869 2.8397 2.4711 0.5927 0.6526 0.5835 1.3734 2.7307 0.6606 0.7371 1.6698 1.9952 0.9901 0.8737 1.1288 0.9259 0.7500 0.7614 0.8017 3.0422 3.2938 3.4242 1.7132 0.7969 0.8207 0.8138 1.2662 1.2034 1.2207 1.1001 1.3160 1.1550 1.1722 0.9207 1.0260 2.2303 2.5769 0.9237 0.9418 0.9300 2.6834 1.8203 4.6493 5.4561 6.1891 3.4073 2.1320 1.7162 1.2896 1.2957 1.4753 1.5445 2.0652 1.8858 10.9012 11.7272 11.0151 3.7889 6.3227 3.6214 2.4342 1.5777 3.2648 3.6814 3.0524 1.7748 1.3079 1.3503 3.4174 3.2109 3.5710 1.4678 1.4930 8.3905 9.2871 8.9199 9.2181 10.3568 10.7720 10.8516 10.7499 5.3089 5.3737 5.7355 5.9005 5.9921 5.9510 6.1349 6.2371 6.2716 6.3230 6.3424 6.3595 6.4206 6.4335 6.4533 6.4972 6.5503 6.5378 6.5564 6.5723 6.5717</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="165">0.3839 0.8882 0.3711 2.4276 2.0639 0.3786 5.0609 1.3646 0.2019 0.4271 0.0740 1.9910 5.1357 0.6874 0.3009 1.1962 0.9815 1.4190 0.2422 1.0945 0.5914 1.0720 0.9859 3.2201 2.4921 0.8096 2.0994 11.7960 2.0641 5.4274 5.2130 0.4587 0.8185 2.0414 0.7394 0.8544 2.3023 0.7773 2.2280 0.1841 0.5204 9.1762 3.1299 3.3556 1.6035 1.0750 1.4480 1.9414 10.6665 41.0118 21.5432 10.1807 2.9564 11.1032 40.0032 0.4146 18.0644 39.8607 13.6473 0.3809 50.4275 17.0116 15.8263 18.4381 23.2676 24.1974 33.8442 41.7420 17.8532 13.1773 40.2251 14.5190 17.7733 19.1596 3.8253 10.3663 40.3551 13.4410 18.6487 12.7341 9.8014 27.2192 38.5630 1.7743 2.0114 204.9325 4.6268 0.9838 2.3751 115.8032 40.5642 7.0310 2.0641 45.1664 9.5505 28.9035 0.3196 22.9158 65.0829 85.9256 6.0209 23.1161 18.2320 65.0058 52.4912 357.1467 201.4850 118.7405 214.5203 56.3954 20.1692 0.6591 1.2363 2.2075 10.2653 11.8276 17.7660 110.8899 85.5665 148.9030 13.1765 18.7572 18.9418 44.1057 12.2252 3.4983 42.6447 26.4700 0.3775 11.5367 12.0595 35.7093 27.4907 40.4850 4.1632 47.0923 86.6839 137.3072 5.1369 75.0331 5.0451 5.2358 6.7978 2.4244 47.9297 94.6095 21.2637 26.3599 38.3244 33.0093 28.6086 12.6061 12.9381 7.9989 2.0124 7.5036 12.9164 3.6164 8.3915 2.7157 0.6849 2.8208 3.9822 4.9778 6.3391</array>
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               <property dictRef="cc:thermochemistry">
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                             units="nonsi:hartree">-1720.831303</scalar>
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               </property>
               <property>
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                        z3="-3.251322"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.736184"
                        y3="1.985255"
                        z3="1.090657"/>
                  <atom elementType="C"
                        id="a33"
                        x3="0.804983"
                        y3="-3.931454"
                        z3="-0.938093"/>
                  <atom elementType="C"
                        id="a34"
                        x3="3.705326"
                        y3="-0.034724"
                        z3="0.249794"/>
                  <atom elementType="C"
                        id="a35"
                        x3="0.778781"
                        y3="-4.432905"
                        z3="-2.255212"/>
                  <atom elementType="C"
                        id="a36"
                        x3="4.849339"
                        y3="0.617574"
                        z3="0.76179"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.093939"
                        y3="2.809318"
                        z3="-0.899813"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.75382"
                        y3="2.05869"
                        z3="2.052772"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.11117"
                        y3="0.026885"
                        z3="-0.985203"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.231608"
                        y3="2.77147"
                        z3="-3.157383"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.445796"
                        y3="2.896436"
                        z3="-3.355162"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.329576"
                        y3="1.516729"
                        z3="-4.078643"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.513884"
                        y3="4.832973"
                        z3="-0.885559"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.235083"
                        y3="4.678946"
                        z3="-0.40027"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.95673"
                        y3="4.69798"
                        z3="0.849594"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.194655"
                        y3="-1.367871"
                        z3="0.792183"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.54675"
                        y3="-1.038846"
                        z3="3.224102"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.876837"
                        y3="-0.268974"
                        z3="-0.24258"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.202853"
                        y3="3.891794"
                        z3="0.421392"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.881772"
                        y3="-1.8051"
                        z3="-3.778123"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.513133"
                        y3="3.765762"
                        z3="1.20701"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.255332"
                        y3="-2.301964"
                        z3="0.393925"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.616482"
                        y3="0.160388"
                        z3="-0.337131"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.268658"
                        y3="-4.523102"
                        z3="-0.142184"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.765169"
                        y3="-1.092145"
                        z3="-0.028166"/>
                  <atom elementType="H"
                        id="a56"
                        x3="1.208974"
                        y3="-5.401074"
                        z3="-2.522064"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.803251"
                        y3="0.103014"
                        z3="0.900615"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">470.28939999999966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H21N7O6/c1-26(24-15-17-6-3-9-20(12-17)28(31)32)23(19-8-5-11-22(14-19)30(35)36)27(2)25-16-18-7-4-10-21(13-18)29(33)34/h3-16,23H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,33,34,21,29,30,17,35,36,22,27,28,16,23,24,25,26,15,31,32,20,14,9,10,7,8,12,13,11,3,5,4,6,1,2/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)(20,21)(24,25)(26,27)(28,29)(31,32,33,34)(35,36)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,31.1,32.1,33.1,34.1,35.1,36.1/rA:57O1O1O1O1O1O1NNN2N2NNNCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s2;s3s5;s4s6;s7s8;s14;s15;s15;s7;s8;s11s16;s17;s20s21;s9;s10;s23;s24;s25;s26;s25;s26;s12s27;s13s28;s29;s30;s31s33;s32s34;s14;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;s24;s27;s28;s29;s30;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
