<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000283579</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Mar-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>
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                        x3="4.32562"
                        y3="-3.65345"
                        z3="1.58461"/>
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                        x3="-3.30682"
                        y3="0.89477"
                        z3="-1.9189"/>
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                        x3="-3.40164"
                        y3="0.84364"
                        z3="1.45716"/>
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                        x3="3.97912"
                        y3="3.49387"
                        z3="-1.97357"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.56655"
                        y3="1.89332"
                        z3="-0.66442"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.70738"
                        y3="-0.78283"
                        z3="-1.34914"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.36824"
                        y3="0.38567"
                        z3="2.39469"/>
                  <atom elementType="N"
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                        x3="1.2454"
                        y3="-3.07988"
                        z3="-0.03481"/>
                  <atom elementType="N"
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                        x3="2.87199"
                        y3="0.56294"
                        z3="0.7611"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.66138"
                        y3="1.25548"
                        z3="0.61949"/>
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                        id="a11"
                        x3="3.87726"
                        y3="-2.41288"
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                        z3="-1.15481"/>
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                        x3="-1.6445"
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                        z3="-2.26112"/>
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                        z3="-0.93102"/>
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                        z3="-1.45383"/>
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                        z3="1.54337"/>
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                        y3="-0.30198"
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                        z3="-2.30557"/>
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                        y3="-2.55611"
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                        z3="-2.58149"/>
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                        z3="-2.63966"/>
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                        y3="-3.90612"
                        z3="2.29839"/>
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                        id="a52"
                        x3="-4.11915"
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                        z3="3.38312"/>
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                        id="a53"
                        x3="-3.45039"
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                        z3="2.59685"/>
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                        id="a54"
                        x3="-5.10895"
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                        z3="-2.96909"/>
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                        id="a55"
                        x3="-5.02318"
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                        z3="-1.3776"/>
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                        id="a56"
                        x3="-4.0315"
                        y3="2.55559"
                        z3="-2.77417"/>
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                        id="a57"
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                        id="a59"
                        x3="-5.97199"
                        y3="-1.05516"
                        z3="2.39496"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a51" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a48" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a49" order="S"/>
                  <bond atomRefs2="a14 a50" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
               </bondArray>
               <formula concise="C20H25N7O7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">450.2566999999997</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/C20H25N7O7/c1-4-34-20(29)24-16-9-15(21)17(27(31)32)18(23-16)22-10-13(25-30)11-26(2)14-7-5-12(6-8-14)19(28)33-3/h5-9,22,24,30H,4,10-11,21H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,19,33,32,24,25,21,22,29,17,15,26,16,18,27,28,23,20,30,31,14,9,10,13,11,8,12,6,7,1,4,5,2,3/E:(5,6)(7,8)(31,32)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.2,28.1,29.1,31.1,32.1/rA:59OOOO1O1O1O1NNN2N2NNNCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s4s5;;;s8;s11s15;s9s16;s8;s8;s9s10;s18;s18;s12s20;s21;s22;s24s25;s14s23;s10s13;s27s28;s2s6s26;s3s7s13;s3;s2;s32;s15;s15;s17;s17;s9;s19;s19;s19;s21;s22;s24;s25;s29;s13;s14;s14;s1;s32;s32;s33;s33;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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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-21774.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=000283579.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">000283579</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dictRef="x:x"
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                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
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                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 19 20 21 21 22 22 23 24 24 25 25 26 27 28 29 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">11 51 30 33 31 32 12 12 30 31 15 18 19 17 20 39 20 28 16 23 28 31 48 27 49 50 16 35 36 17 37 38 21 22 40 41 42 23 24 43 25 44 27 26 45 26 46 30 29 29 47 34 52 53 54 55 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.389 1.0178 1.395 1.451 1.3824 1.476 1.2324 1.234 1.2121 1.203 1.4825 1.4047 1.4846 1.482 1.3683 1.0362 1.3751 1.3631 1.3004 1.4203 1.4102 1.4219 1.0364 1.3686 1.0241 1.0067 1.5194 1.121 1.1184 1.5168 1.1286 1.1191 1.4227 1.421 1.103 1.1041 1.1065 1.453 1.3843 1.0898 1.3867 1.0863 1.4495 1.4082 1.0942 1.4083 1.0943 1.4641 1.4099 1.4078 1.0832 1.5106 1.1029 1.1044 1.096 1.0947 1.0934 1.0975 1.1068 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">11 30 31 15 15 18 17 17 20 20 1 4 4 5 28 28 31 27 27 49 8 8 8 16 16 35 11 11 15 9 9 9 16 16 37 8 8 21 8 8 8 40 40 41 9 9 10 18 18 24 18 18 25 12 12 20 21 21 26 22 22 26 24 24 25 14 14 23 10 10 13 27 27 28 2 2 6 3 3 7 3 3 3 34 34 52 2 2 2 54 54 55 32 32 32 57 57 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 2 3 8 8 8 9 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 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 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">51 33 32 18 19 19 20 39 39 28 16 5 23 23 31 48 48 49 50 50 16 35 36 35 36 36 15 17 17 16 37 38 37 38 38 21 22 22 40 41 42 41 42 42 10 23 23 24 43 43 25 44 44 20 27 27 26 45 45 26 46 46 25 30 30 23 29 29 13 29 29 28 47 47 6 26 26 7 13 13 34 52 53 52 53 53 54 55 56 55 56 56 57 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">102.5741 115.962 116.2798 120.2326 113.9491 119.3661 122.2132 117.1756 120.5783 119.2839 114.299 121.2819 119.5823 119.1349 124.9648 117.0595 116.4051 121.9129 120.9593 117.1044 113.3037 107.6091 110.3498 109.4671 109.9534 105.8589 125.7659 115.4426 118.7886 109.6114 111.662 108.9684 109.2137 111.7344 105.6166 119.9768 121.0476 118.7229 112.977 109.4616 110.1937 109.0107 107.7456 107.2782 115.5495 122.2528 122.1871 120.4283 119.8794 119.6898 120.1394 120.7659 119.0927 121.5467 121.9894 116.4637 120.5717 120.2504 119.1756 120.7918 120.1333 119.0712 119.2776 122.0974 118.6213 121.3983 118.6046 119.9947 117.6017 123.0195 119.3778 118.9614 120.462 120.563 119.8896 110.5746 129.5203 124.1132 104.8435 130.9854 103.5158 106.1963 108.4896 113.9747 113.7111 110.3122 110.0553 108.9806 103.0027 110.2932 111.7646 112.482 111.9883 111.5136 111.4812 105.9909 108.0469 107.5419</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="124">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">51 33 33 30 30 30 32 32 31 31 31 18 18 18 19 19 19 15 15 19 19 15 15 15 18 18 18 20 20 20 39 39 39 17 17 39 39 28 28 20 20 1 1 4 4 5 5 31 31 48 48 28 28 48 48 49 49 50 50 8 8 35 35 36 36 11 11 11 15 15 15 8 8 22 22 8 8 21 21 9 9 10 10 18 18 43 43 18 18 44 44 12 12 20 20 21 21 45 45 22 22 46 46 24 24 25 25 14 14 23 23 10 10 13 13 3 3 3 52 52 52 53 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 32 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">11 30 30 33 33 33 31 31 32 32 32 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 17 17 17 17 17 17 20 20 20 20 20 20 28 28 16 16 23 23 23 23 28 28 28 28 31 31 31 31 27 27 27 27 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 26 26 26 26 30 30 30 30 29 29 29 29 29 29 29 29 34 34 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">16 6 26 54 55 56 7 13 34 52 53 16 35 36 16 35 36 21 22 21 22 40 41 42 40 41 42 16 37 38 16 37 38 10 23 10 23 9 23 13 29 15 17 20 27 20 27 10 29 10 29 3 7 3 7 23 29 23 29 11 17 11 17 11 17 9 37 38 9 37 38 24 43 24 43 25 44 25 44 12 27 12 27 26 45 26 45 26 46 26 46 14 29 14 29 25 30 25 30 24 30 24 30 2 6 2 6 28 47 28 47 27 47 27 47 57 58 59 57 58 59 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">176.7347 -1.6209 179.6823 -51.0832 69.9814 -170.3855 -3.0344 179.4675 -160.4882 79.1807 -39.3926 95.9412 -142.8993 -27.8429 -55.6896 65.47 -179.4737 26.3563 -159.493 176.4707 -9.3786 91.7268 -146.5994 -28.8497 -60.1705 61.5033 179.2531 127.5598 6.4001 -109.8826 -54.5174 -175.677 68.0402 2.428 -176.4151 -175.4257 5.7313 -175.9489 2.8949 178.8031 -0.8244 -2.0679 177.2985 -178.9647 1.1747 1.3915 -178.469 5.65 -174.7085 -159.4981 20.1434 -169.7253 13.0189 -4.49 178.2541 -1.1826 179.3834 -179.3694 1.1965 98.2466 -81.1005 -21.8608 158.7921 -137.7528 42.9001 117.282 -120.0921 -3.616 -63.3047 59.3213 175.7973 176.2756 -4.3116 1.9896 -178.5976 -175.9602 4.5623 -1.7377 178.7847 -3.2764 176.5915 177.957 -2.1751 -0.0235 179.4261 -179.4374 0.0122 -0.4747 -179.7749 179.0116 -0.2887 -0.1311 179.2951 -179.9984 -0.5721 -2.1986 177.0942 178.346 -2.3612 2.4529 -176.8646 -178.2395 2.4429 -18.5686 162.8961 160.7287 -17.8066 -178.0532 0.6146 2.5046 -178.8276 -1.8828 179.4507 178.4961 -0.1704 -66.7911 51.7971 172.0146 48.0974 166.6856 -73.0969 175.7051 -65.7067 54.5108</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">292</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 32385 NPrTT= 166965 LenC2= 26764 LenP2D= 80044.</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= 390 RedAO= T EigKep= 4.86D-04 NBF= 390</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390</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 23 out of a maximum of 292</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="171">0.00160 0.00315 0.00552 0.00605 0.00708 0.00804 0.00872 0.01021 0.01043 0.01061 0.01164 0.01268 0.01291 0.01431 0.01441 0.01498 0.01533 0.01574 0.01614 0.01697 0.01745 0.01776 0.01805 0.01843 0.01871 0.01904 0.01948 0.01964 0.01967 0.01995 0.02030 0.02092 0.02108 0.02125 0.02145 0.02190 0.02363 0.02440 0.02741 0.04033 0.05197 0.05320 0.05647 0.05722 0.05916 0.05986 0.06180 0.06394 0.06604 0.07066 0.07342 0.09029 0.09694 0.09801 0.09856 0.10123 0.10570 0.10608 0.11225 0.13259 0.13535 0.15281 0.15597 0.15638 0.15940 0.15953 0.15983 0.15993 0.15996 0.16000 0.16000 0.16002 0.16007 0.16014 0.16019 0.16029 0.16050 0.16083 0.16156 0.16225 0.16647 0.21160 0.21988 0.22023 0.22688 0.22941 0.23183 0.23496 0.23791 0.24142 0.24308 0.24628 0.24771 0.24897 0.24961 0.24989 0.24995 0.24998 0.25002 0.25006 0.25065 0.25414 0.25564 0.26241 0.27576 0.28640 0.30674 0.30797 0.31157 0.31446 0.31721 0.31864 0.32000 0.32660 0.32944 0.33079 0.33172 0.33226 0.33317 0.33363 0.33797 0.33949 0.34120 0.34151 0.34284 0.34326 0.34343 0.34409 0.34507 0.34664 0.34888 0.35189 0.35465 0.35659 0.36358 0.36601 0.37105 0.38234 0.39015 0.39975 0.40540 0.41598 0.41896 0.41990 0.42503 0.43166 0.43595 0.43622 0.43874 0.44171 0.45090 0.45626 0.45960 0.46248 0.46580 0.47852 0.48375 0.49434 0.50227 0.50968 0.51432 0.52055 0.56955 0.69304 0.73145 0.84814 0.89765 0.97297 1.01789 1.30335 2.95986</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="282">2.79007 1.87317 2.66923 2.79291 2.66085 2.82209 2.48818 2.48723 2.38420 2.35460 2.79341 2.64023 2.78807 2.78457 2.59341 1.95257 2.56776 2.55499 2.48851 2.69647 2.64886 2.65599 1.93214 2.59108 1.94465 1.92242 2.89184 2.08576 2.07767 2.87431 2.08928 2.08909 2.71115 2.71298 2.09468 2.09029 2.08084 2.76416 2.64465 2.06566 2.64548 2.06429 2.75618 2.68701 2.06761 2.68465 2.07084 2.78328 2.68067 2.67444 2.06809 2.88184 2.08938 2.08712 2.08478 2.08611 2.07862 2.08628 2.08398 2.08935 1.77594 2.00321 2.01298 2.16357 2.01625 2.09939 2.13942 2.12933 2.01268 2.08393 1.95219 2.07933 2.10606 2.09780 2.24433 2.04747 1.98691 2.04791 2.09579 2.13947 1.95201 1.90866 1.92524 1.89884 1.89310 1.88457 2.19183 1.99237 2.09890 1.93651 1.86920 1.92454 1.94536 1.89551 1.89238 2.14323 2.09373 2.04610 1.95697 1.93309 1.89888 1.89209 1.88818 1.89313 2.02570 2.12764 2.12973 2.11471 2.10869 2.05975 2.11261 2.09842 2.07172 2.11936 2.11300 2.05083 2.11448 2.09031 2.07836 2.11634 2.09962 2.06716 2.06096 2.14728 2.07473 2.12365 2.09792 2.06161 2.06060 2.15775 2.06467 2.08216 2.08756 2.11341 2.11853 1.96290 2.20157 2.18038 1.84471 2.25793 1.86523 1.88623 1.88566 1.96970 1.95911 1.89469 1.93030 1.92747 1.83129 1.89832 1.93651 1.93974 1.93856 1.92811 1.90954 1.90890 1.88782 1.88982 3.09329 -0.02235 3.13857 -1.01705 1.08522 -3.10633 -0.03783 3.12222 -3.04468 1.11394 -0.93301 1.87866 -2.30001 -0.22988 -1.16733 0.93718 3.00732 0.17285 -2.98618 -3.06867 0.05549 1.89122 -2.27588 -0.19657 -1.15856 0.95753 3.03684 2.23796 0.11130 -1.94437 -0.97053 -3.09719 1.13032 -0.01801 3.13950 -3.09685 0.06067 -3.09530 0.03035 3.09947 -0.02237 -0.01261 3.11510 -3.13335 0.01145 0.00874 -3.12964 0.08030 -3.07998 -2.95271 0.17020 -3.02362 0.13754 0.01250 -3.10952 -0.00395 3.14051 -3.14005 0.00441 1.78657 -1.34036 -0.32364 2.83261 -2.36950 0.78676 1.99448 -2.20719 -0.12353 -1.16018 0.92133 3.00500 -3.12047 0.01156 0.03812 -3.11304 3.11954 0.01044 -0.03854 3.13555 -0.03048 3.10800 3.12798 -0.01672 -0.00166 3.12999 -3.13395 -0.00229 0.00253 -3.12738 3.11212 -0.01779 -0.00546 3.13332 3.13922 -0.00518 -0.03494 3.08417 3.11652 -0.04755 0.03451 -3.08556 -3.11856 0.04456 -0.04448 3.11754 3.07446 -0.04670 -3.13138 -0.00164 0.01298 -3.14047 0.00035 -3.12920 -3.12144 0.03219 -1.03420 1.08728 -3.11703 1.03681 -3.12489 -1.04602 -3.09849 -0.97700 1.10186</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">0.000159 0.000025 0.003821 0.000997</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.798029e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 19 20 21 21 22 22 23 24 24 25 25 26 27 28 29 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">11 51 30 33 31 32 12 12 30 31 15 18 19 17 20 39 20 28 16 23 28 31 48 27 49 50 16 35 36 17 37 38 21 22 40 41 42 23 24 43 25 44 27 26 45 26 46 30 29 29 47 34 52 53 54 55 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.4764 0.9912 1.4124 1.4779 1.408 1.4934 1.3166 1.3161 1.2617 1.246 1.4782 1.3972 1.4754 1.4735 1.3723 1.0333 1.3588 1.3521 1.3169 1.4269 1.4017 1.4055 1.0224 1.3711 1.0291 1.0173 1.5303 1.1037 1.0994 1.5211 1.1056 1.1055 1.4347 1.4357 1.1084 1.1061 1.1011 1.4627 1.3995 1.0931 1.3999 1.0924 1.4584 1.4219 1.0941 1.4207 1.0958 1.4728 1.4186 1.4153 1.0944 1.5251 1.1057 1.1045 1.1032 1.1039 1.1 1.104 1.1028 1.1056</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="98">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">11 30 31 15 15 18 17 17 20 20 1 4 4 5 28 28 31 27 27 49 8 8 8 16 16 35 11 11 15 9 9 9 16 16 37 8 8 21 8 8 8 40 40 41 9 9 10 18 18 24 18 18 25 12 12 20 21 21 26 22 22 26 24 24 25 14 14 23 10 10 13 27 27 28 2 2 6 3 3 7 3 3 3 34 34 52 2 2 2 54 54 55 32 32 32 57 57 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 2 3 8 8 8 9 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 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 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">51 33 32 18 19 19 20 39 39 28 16 5 23 23 31 48 48 49 50 50 16 35 36 35 36 36 15 17 17 16 37 38 37 38 38 21 22 22 40 41 42 41 42 42 10 23 23 24 43 43 25 44 44 20 27 27 26 45 45 26 46 46 25 30 30 23 29 29 13 29 29 28 47 47 6 26 26 7 13 13 34 52 53 52 53 53 54 55 56 55 56 56 57 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">101.7532 114.7825 115.3396 123.9613 115.5247 120.2861 122.5774 122.0018 115.3194 119.3986 111.8419 119.1554 120.6566 120.1879 128.59 117.3116 113.8456 117.3354 120.0783 122.5852 111.8528 109.3508 110.3086 108.7873 108.4724 107.9757 125.5766 114.1451 120.2732 110.9538 107.0942 110.2705 111.461 108.5948 108.4361 122.8026 119.9599 117.2303 112.1239 110.7549 108.7964 108.4104 108.1906 108.4676 116.0713 121.9016 122.0203 121.1653 120.8227 118.0098 121.0444 120.2308 118.6993 121.4276 121.0585 117.5137 121.1521 119.7643 119.0812 121.2581 120.299 118.4397 118.0821 123.0291 118.8764 121.6707 120.2118 118.1173 118.0597 123.6315 118.2993 119.2975 119.6083 121.0904 121.385 112.4659 126.1384 124.9235 105.7003 129.3662 106.8702 108.0695 108.0432 112.8577 112.2457 108.5588 110.6017 110.4335 104.9251 108.7634 110.9564 111.1386 111.0712 110.4608 109.4145 109.3836 108.1651 108.2718</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="123">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">51 33 33 30 30 30 32 32 31 31 31 18 18 18 19 19 19 15 15 19 19 15 15 15 18 18 18 20 20 20 39 39 39 17 17 39 39 28 28 20 20 1 1 4 4 5 5 31 31 48 48 28 28 48 48 49 49 50 50 8 8 35 35 36 36 11 11 11 15 15 15 8 8 22 22 8 8 21 21 9 9 10 10 18 18 43 43 18 18 44 44 12 12 20 20 21 21 45 45 22 22 46 46 24 24 25 25 14 14 23 23 10 10 13 13 3 3 3 52 52 52 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">11 30 30 33 33 33 31 31 32 32 32 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 17 17 17 17 17 17 20 20 20 20 20 20 28 28 16 16 23 23 23 23 28 28 28 28 31 31 31 31 27 27 27 27 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 26 26 26 26 30 30 30 30 29 29 29 29 29 29 29 29 34 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">16 6 26 54 55 56 7 13 34 52 53 16 35 36 16 35 36 21 22 21 22 40 41 42 40 41 42 16 37 38 16 37 38 10 23 10 23 9 23 13 29 15 17 20 27 20 27 10 29 10 29 3 7 3 7 23 29 23 29 11 17 11 17 11 17 9 37 38 9 37 38 24 43 24 43 25 44 25 44 12 27 12 27 26 45 26 45 26 46 26 46 14 29 14 29 25 30 25 30 24 30 24 30 2 6 2 6 28 47 28 47 27 47 27 47 57 58 59 57 58 59 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">177.2502 -1.2473 179.8678 -58.2626 62.1857 -177.974 -2.1345 178.9304 -174.4823 63.7881 -53.4948 107.6151 -131.8138 -13.2104 -66.8974 53.6737 172.2771 9.8824 -171.1215 -175.8531 3.1431 108.3659 -130.3925 -11.2608 -66.3639 54.8777 174.0094 128.2044 6.3577 -111.4359 -55.6289 -177.4757 64.7308 -1.0319 179.8942 -177.436 3.4902 -177.3546 1.718 177.5876 -1.2732 -0.7121 178.4604 -179.5778 0.6278 0.43 -179.3644 4.6512 -176.4261 -169.1727 9.75 -173.2288 7.9007 0.7721 -178.0984 -0.2823 179.8644 -179.9078 0.2388 102.3162 -76.8095 -18.5826 162.2917 -135.7977 45.0766 114.3028 -126.4387 -7.0465 -66.4765 52.7821 172.1742 -178.8016 0.6432 2.1765 -178.3787 178.7441 0.6059 -2.2049 179.657 -1.7216 178.0798 179.2597 -0.939 -0.0888 179.3392 -179.5488 -0.1208 0.1476 -179.1867 178.3136 -1.0207 -0.3552 179.5011 179.8427 -0.301 -2.0025 176.702 178.5657 -2.7298 1.9733 -176.7863 -178.6803 2.5601 -2.4936 178.6851 176.2011 -2.6202 -179.4053 -0.0984 0.7362 -179.9569 0.0264 -179.2699 -178.8317 1.872 -59.2828 62.2763 -178.6254 59.375 -179.0659 -59.9676 -177.5595 -56.0004</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="4.325618"
                                 y3="-3.653445"
                                 z3="1.58461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.306821"
                                 y3="0.894767"
                                 z3="-1.918895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.401638"
                                 y3="0.843638"
                                 z3="1.457156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.979115"
                                 y3="3.493874"
                                 z3="-1.973568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.566553"
                                 y3="1.893322"
                                 z3="-0.66442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.707376"
                                 y3="-0.782833"
                                 z3="-1.34914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.368243"
                                 y3="0.385672"
                                 z3="2.394689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.245399"
                                 y3="-3.079879"
                                 z3="-0.034812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.871988"
                                 y3="0.562944"
                                 z3="0.761099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.661381"
                                 y3="1.255484"
                                 z3="0.619486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="3.877263"
                                 y3="-2.412884"
                                 z3="2.019782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.695958"
                                 y3="2.617419"
                                 z3="-1.154811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-1.644502"
                                 y3="1.79635"
                                 z3="0.485122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="1.509109"
                                 y3="4.195935"
                                 z3="-2.261119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.555319"
                                 y3="-2.390429"
                                 z3="-0.115923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.02829"
                                 y3="-1.83956"
                                 z3="1.218753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.472847"
                                 y3="-0.512452"
                                 z3="1.699402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.062688"
                                 y3="-2.390695"
                                 z3="-0.350004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.203761"
                                 y3="-4.179354"
                                 z3="0.961948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.962657"
                                 y3="1.422529"
                                 z3="0.207413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.100724"
                                 y3="-1.286507"
                                 z3="-1.246326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.199277"
                                 y3="-2.850327"
                                 z3="0.114158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.3418"
                                 y3="2.427951"
                                 z3="-0.77058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.068783"
                                 y3="-0.648955"
                                 z3="-1.623398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.362338"
                                 y3="-2.204337"
                                 z3="-0.276756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.313143"
                                 y3="-1.082762"
                                 z3="-1.126964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.266191"
                                 y3="3.221049"
                                 z3="-1.331853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.319542"
                                 y3="2.014905"
                                 z3="0.054665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.065152"
                                 y3="2.987289"
                                 z3="-0.931019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.563711"
                                 y3="-0.395074"
                                 z3="-1.453832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.024391"
                                 y3="0.925889"
                                 z3="1.543367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.067988"
                                 y3="-0.022102"
                                 z3="2.449593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.469843"
                                 y3="1.681301"
                                 z3="-2.285273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.415066"
                                 y3="-0.301981"
                                 z3="1.826021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.304443"
                                 y3="-3.129878"
                                 z3="-0.501484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.516767"
                                 y3="-1.570197"
                                 z3="-0.875295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.350654"
                                 y3="-0.590599"
                                 z3="1.790446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.841129"
                                 y3="-0.255956"
                                 z3="2.724552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.883498"
                                 y3="0.66448"
                                 z3="0.560266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.860694"
                                 y3="-3.846555"
                                 z3="1.956032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.534368"
                                 y3="-4.979218"
                                 z3="0.599628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.210122"
                                 y3="-4.622978"
                                 z3="1.083558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.056739"
                                 y3="-0.933013"
                                 z3="-1.63204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.268171"
                                 y3="-3.703002"
                                 z3="0.783695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.03531"
                                 y3="0.205891"
                                 z3="-2.305571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.333811"
                                 y3="-2.556108"
                                 z3="0.083678">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.876718"
                                 y3="3.562599"
                                 z3="-1.359554">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="-2.403489"
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                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="2.457003"
                                 y3="4.414369"
                                 z3="-2.581492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.758081"
                                 y3="4.74927"
                                 z3="-2.639662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.005725"
                                 y3="-3.906118"
                                 z3="2.29839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.11915"
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                                 z3="3.383123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="-3.45039"
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                           <atom elementType="H"
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                                 x3="-4.031498"
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                           <atom elementType="H"
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                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-5.312654"
                                 y3="-0.6755"
                                 z3="0.789172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-5.971989"
                                 y3="-1.055156"
                                 z3="2.394959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a51" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a49" order="S"/>
                           <bond atomRefs2="a14 a50" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                           <bond atomRefs2="a34 a59" order="S"/>
                        </bondArray>
                        <formula concise="C20H25N7O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">450.2566999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25N7O7/c1-4-34-20(29)24-16-9-15(21)17(27(31)32)18(23-16)22-10-13(25-30)11-26(2)14-7-5-12(6-8-14)19(28)33-3/h5-9,22,24,30H,4,10-11,21H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,19,33,32,24,25,21,22,29,17,15,26,16,18,27,28,23,20,30,31,14,9,10,13,11,8,12,6,7,1,4,5,2,3/E:(5,6)(7,8)(31,32)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.2,28.1,29.1,31.1,32.1/rA:59OOOO1O1O1O1NNN2N2NNNCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s4s5;;;s8;s11s15;s9s16;s8;s8;s9s10;s18;s18;s12s20;s21;s22;s24s25;s14s23;s10s13;s27s28;s2s6s26;s3s7s13;s3;s2;s32;s15;s15;s17;s17;s9;s19;s19;s19;s21;s22;s24;s25;s29;s13;s14;s14;s1;s32;s32;s33;s33;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1531800 0.1044456 0.0755800</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="390">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</array>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                                 z3="1.692577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.028237"
                                 y3="-2.45417"
                                 z3="-0.336112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.184192"
                                 y3="-4.215127"
                                 z3="0.994646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.101301"
                                 y3="1.494667"
                                 z3="0.282651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.001051"
                                 y3="-1.350212"
                                 z3="-1.251916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.234582"
                                 y3="-2.987776"
                                 z3="0.09014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.486404"
                                 y3="2.567475"
                                 z3="-0.633947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.212633"
                                 y3="-0.79024"
                                 z3="-1.672743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.440097"
                                 y3="-2.41869"
                                 z3="-0.337302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.45758"
                                 y3="-1.296939"
                                 z3="-1.208898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.430874"
                                 y3="3.447047"
                                 z3="-1.123065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.147607"
                                 y3="2.139202"
                                 z3="0.210431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.10296"
                                 y3="3.204559"
                                 z3="-0.686908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.753148"
                                 y3="-0.695797"
                                 z3="-1.568571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.953145"
                                 y3="0.959701"
                                 z3="1.532117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.096965"
                                 y3="0.081604"
                                 z3="2.335559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.879473"
                                 y3="1.102434"
                                 z3="-2.763143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.576506"
                                 y3="0.217546"
                                 z3="1.991675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.240684"
                                 y3="-3.220025"
                                 z3="-0.469604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.502365"
                                 y3="-1.646246"
                                 z3="-0.862176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.541981"
                                 y3="-0.476781"
                                 z3="1.787321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.08281"
                                 y3="-0.311876"
                                 z3="2.69068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.99398"
                                 y3="0.759133"
                                 z3="0.483899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.734372"
                                 y3="-3.997465"
                                 z3="1.984034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.606641"
                                 y3="-5.03046"
                                 z3="0.520059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.21541"
                                 y3="-4.566069"
                                 z3="1.155585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.925861"
                                 y3="-0.915521"
                                 z3="-1.634964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.26943"
                                 y3="-3.832053"
                                 z3="0.782446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.20795"
                                 y3="0.058321"
                                 z3="-2.363428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.396985"
                                 y3="-2.827629"
                                 z3="0.006228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.708145"
                                 y3="3.849226"
                                 z3="-1.039342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.207177"
                                 y3="2.411962"
                                 z3="0.114695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.675608"
                                 y3="4.618709"
                                 z3="-2.268787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.941832"
                                 y3="5.081263"
                                 z3="-2.307661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.188129"
                                 y3="-3.967481"
                                 z3="2.057171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.873437"
                                 y3="0.349967"
                                 z3="3.384599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.715103"
                                 y3="-0.936923"
                                 z3="2.144258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.518261"
                                 y3="0.3938"
                                 z3="-3.317106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.427445"
                                 y3="1.451521"
                                 z3="-1.870653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.582994"
                                 y3="1.947203"
                                 z3="-3.402182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.927049"
                                 y3="1.252565"
                                 z3="2.14877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-5.757206"
                                 y3="-0.075019"
                                 z3="0.943867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.168467"
                                 y3="-0.449753"
                                 z3="2.644918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a51" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a49" order="S"/>
                           <bond atomRefs2="a14 a50" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a34 a59" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                        </bondArray>
                        <formula concise="C20H25N7O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">450.2566999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25N7O7/c1-4-34-20(29)24-16-9-15(21)17(27(31)32)18(23-16)22-10-13(25-30)11-26(2)14-7-5-12(6-8-14)19(28)33-3/h5-9,22,24,30H,4,10-11,21H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,19,33,32,24,25,21,22,29,17,15,26,16,18,27,28,23,20,30,31,14,9,10,13,11,8,12,6,7,1,4,5,2,3/E:(5,6)(7,8)(31,32)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.2,28.1,29.1,31.1,32.1/rA:59OOOO1O1O1O1NNN2N2NNNCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s4s5;;;s8;s11s15;s9s16;s8;s8;s9s10;s18;s18;s12s20;s21;s22;s24s25;s14s23;s10s13;s27s28;s2s6s26;s3s7s13;s3;s2;s32;s15;s15;s17;s17;s9;s19;s19;s19;s21;s22;s24;s25;s29;s13;s14;s14;s1;s32;s32;s33;s33;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1460147 0.0955491 0.0708587</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= 371 371 371 371 371 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 32385 NPrTT= 166965 LenC2= 26340 LenP2D= 78028.</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= 390 RedAO= T EigKep= 5.27D-04 NBF= 390</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390</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= 368 368 368 368 368 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.06857250258</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1683.47918305824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.589389444342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.69158626124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.787596796994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.51284478756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.821258526320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.70441308909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.191568301531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.73809557625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033682487156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.75326323768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015167661431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.75917290943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005909671743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.76014692653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000974017105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.76026632360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119397071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.76030230113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035977526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.76031232682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010025692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.76047504605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162719235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.76048517824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010132190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.76047819084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006987403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.76048800594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009815099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.76048847528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000469338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.76048849151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.76048849478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.76048849509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.76048849530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.76048849530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-1684.76048850</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.678560526462e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.169099096651e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.452187967876e+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=      479648 IEndB=      479648 NGot=   939524096 MDV=   939213579</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939213579 LenY=   939061038</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">-7.04515130e-01 -5.22536372e-02 -5.89046248e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031602210 -0.043083368 0.004126208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018807823 0.010562247 -0.003909797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011438574 0.004593740 -0.008580985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023328708 0.071075981 -0.066259057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.069557432 -0.056759050 0.038901935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.062637478 -0.030282697 0.008451201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041264684 -0.028502556 0.044337809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001174256 0.003563142 0.013937221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000553781 -0.013675705 0.010152566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006381077 0.004472409 -0.004773650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003142172 0.031480456 0.025270018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.069948876 -0.010088372 0.019709601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009123615 -0.001673690 -0.000200567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008140712 0.008665404 -0.008908835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011713399 -0.007662063 -0.018907273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009667637 0.012191497 -0.006480828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009384171 0.001938008 0.010659431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011149213 -0.009250691 -0.004313383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001440174 -0.005398575 -0.008277117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009533916 0.002625624 0.001175232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003468749 -0.000783449 -0.000116782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004062994 -0.004895481 0.003645235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022850043 -0.004411990 0.008942104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000221107 0.008110474 -0.006790355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009433331 -0.001377635 0.000512130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008461652 -0.002351151 -0.000367492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007998583 0.004397044 -0.006520084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003009688 -0.005286778 0.007773442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001662882 -0.005147544 0.004764585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051675368 0.016909477 -0.005930371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025580580 0.037984625 -0.048196069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000561096 0.002729906 -0.002502934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000332967 0.001993809 -0.003428548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009874287 -0.006154499 -0.005509604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004986420 0.006041337 0.005280416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001165173 -0.008297434 0.011036480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013325313 0.008650711 -0.006640544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000208587 -0.006574037 -0.007154600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010956193 0.005615592 -0.003690786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002165040 0.001927993 0.003201613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001250953 -0.000043735 0.001025495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001997439 0.003883226 -0.002613477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001594667 0.001557441 -0.003172102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000530623 -0.002986997 0.002830762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000207480 -0.000429534 0.000457789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001312618 0.000122831 -0.000042866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004555432 0.005069685 -0.003131819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006934105 -0.006175205 0.007797211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000987274 -0.006725101 0.005790240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011420913 0.002858924 -0.000952551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013963133 0.002455451 -0.016884871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001437305 -0.003916960 0.004235771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001176529 -0.000025784 0.001813898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005072085 0.000341094 -0.002562730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006392710 0.003496522 0.002448883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003727913 0.006286062 -0.002614872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001617778 0.004680938 0.002256369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001983548 -0.000808755 0.003900354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003001078 -0.003512813 0.005000951</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071075981</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017284295</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">-1684.80212332000</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.80215137657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028056577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.80215029308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001083491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.80215162707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001333987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.80215164184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.80215168139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.80215168867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.80215168890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.80215168888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-1684.80215169</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.677183477025e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.148621606193e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.350622357942e+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=      479648 IEndB=      479648 NGot=   939524096 MDV=   939213579</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939213579 LenY=   939061038</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="390">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="390">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="390">-18.813106 -18.801340 -18.796493 -18.787049 -18.786691 -18.754820 -18.744882 -14.202787 -14.065911 -14.056096 -14.037555 -14.035706 -14.032789 -13.998973 -10.054615 -10.014609 -10.010057 -10.006680 -9.998798 -9.976263 -9.959569 -9.956884 -9.951692 -9.951599 -9.945942 -9.943104 -9.928414 -9.921647 -9.908373 -9.907644 -9.907160 -9.904024 -9.901892 -9.884990 -1.090096 -1.011996 -0.992342 -0.990887 -0.934891 -0.931713 -0.922644 -0.914012 -0.886319 -0.879838 -0.873321 -0.837073 -0.812962 -0.773937 -0.770808 -0.723639 -0.702773 -0.697090 -0.688125 -0.676792 -0.666643 -0.652073 -0.649379 -0.615925 -0.596930 -0.594188 -0.570997 -0.552464 -0.547763 -0.546528 -0.528323 -0.518406 -0.511341 -0.504353 -0.491187 -0.488641 -0.482001 -0.469324 -0.465467 -0.460323 -0.459430 -0.454652 -0.446712 -0.439220 -0.436098 -0.426851 -0.422230 -0.414059 -0.412557 -0.407825 -0.403913 -0.399815 -0.395251 -0.391539 -0.387477 -0.384248 -0.381846 -0.377353 -0.374364 -0.370295 -0.362103 -0.356034 -0.354055 -0.352024 -0.348123 -0.342635 -0.341917 -0.336923 -0.335349 -0.324718 -0.319618 -0.307294 -0.305305 -0.303866 -0.291252 -0.264147 -0.257570 -0.256953 -0.251957 -0.248590 -0.246961 -0.243584 -0.237690 -0.233925 -0.231670 -0.227450 -0.224141 -0.217949 -0.211986 -0.200854 -0.173786 -0.122472 -0.071669 -0.061204 -0.051469 -0.041024 -0.035170 0.000624 0.003852 0.022333 0.034781 0.048079 0.054958 0.055973 0.058034 0.067535 0.069545 0.082957 0.085582 0.086859 0.090262 0.093596 0.100871 0.102468 0.108593 0.114591 0.116721 0.119088 0.120658 0.129006 0.133247 0.140303 0.146930 0.148600 0.150091 0.151554 0.158424 0.160670 0.164498 0.167359 0.171332 0.172979 0.179941 0.182963 0.184688 0.188307 0.194226 0.197801 0.199164 0.206009 0.207003 0.209293 0.212866 0.220258 0.225140 0.227257 0.232024 0.236969 0.239699 0.241683 0.244796 0.249467 0.258258 0.259576 0.266482 0.268654 0.273060 0.276661 0.280558 0.286721 0.289155 0.295423 0.299412 0.301752 0.305104 0.308547 0.311672 0.315432 0.318895 0.323183 0.330065 0.333026 0.336366 0.341917 0.345971 0.351523 0.358263 0.360786 0.364016 0.371729 0.374411 0.381622 0.386047 0.389501 0.391994 0.396151 0.405205 0.410513 0.411262 0.422885 0.424022 0.426037 0.437746 0.441521 0.444582 0.452769 0.459141 0.462887 0.466189 0.470781 0.473248 0.478876 0.485099 0.489322 0.499747 0.506771 0.510443 0.517826 0.524513 0.528916 0.536048 0.541223 0.547917 0.554473 0.563046 0.563853 0.573525 0.579167 0.580402 0.596592 0.603271 0.611043 0.618412 0.623098 0.627953 0.635746 0.641468 0.651922 0.655786 0.666762 0.670768 0.683696 0.694766 0.698252 0.704333 0.708394 0.710183 0.722679 0.724663 0.730926 0.745296 0.754947 0.763021 0.770356 0.786546 0.791744 0.805437 0.812042 0.825697 0.830546 0.840788 0.846230 0.851927 0.860625 0.866400 0.870508 0.886476 0.889264 0.895156 0.904514 0.913407 0.918826 0.932727 0.942404 0.944568 0.956123 0.972242 0.973834 0.984834 0.990414 0.998885 1.003761 1.008021 1.018895 1.029227 1.032286 1.043587 1.051507 1.067635 1.067857 1.081549 1.085418 1.094310 1.100177 1.107699 1.114122 1.121968 1.138428 1.148615 1.152344 1.162359 1.172572 1.176948 1.193292 1.203397 1.230920 1.238270 1.245527 1.261075 1.271684 1.278933 1.305297 1.325237 1.344501 1.350776 1.362511 1.391244 1.430943 1.435668 1.451100 1.473072 1.519353 1.568789 1.572486 1.596791 1.611881 1.653115 1.692746 1.726891 1.745292 1.771342 1.798062 22.281023 22.305800 22.392087 22.454679 22.498047 22.508549 22.518394 22.520314 22.567933 22.585515 22.587586 22.603071 22.619647 22.634291 22.640590 22.663485 22.683734 22.712261 22.752934 22.795531 31.364008 31.469741 31.474661 31.495750 31.537275 31.561822 31.598354 41.425841 41.467838 41.517491 41.529341 41.559072 41.560713 41.590974</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="390">29.118545 29.116015 29.116273 29.117140 29.117194 29.116787 29.117053 22.047487 22.047583 22.043596 22.046931 22.044231 22.045308 22.043582 15.958940 15.956175 15.955743 15.956680 15.957231 15.953581 15.954120 15.957008 15.956693 15.959734 15.958558 15.956611 15.956886 15.953003 15.953028 15.954012 15.954311 15.954138 15.954099 15.956191 2.439649 2.410437 2.477049 2.478142 2.642642 2.733451 2.020105 2.810475 1.973165 1.848249 1.952614 1.992484 2.154517 1.556908 2.028408 1.768312 1.672196 1.620000 1.575473 1.761127 1.672481 1.643256 1.742955 1.630948 1.648087 1.910700 1.697239 1.599461 1.530047 1.562863 1.615945 1.705216 1.650632 1.580574 1.636579 1.702569 1.796689 1.393931 1.926494 1.547593 1.564410 1.660077 1.655174 1.739439 1.301514 1.591166 1.697436 1.264254 1.551860 1.465852 1.476224 1.429743 1.559727 2.224011 1.848098 1.332460 1.561978 1.272487 1.726902 1.477605 1.313484 1.625095 1.330144 1.406836 1.566858 1.362347 1.256354 1.359855 1.629712 1.240670 1.286073 1.550668 1.792298 1.713487 1.833028 1.583125 2.297786 2.411311 2.223075 2.140914 2.248283 1.949044 2.092362 2.273443 2.233870 1.367306 1.681224 2.445762 2.265080 1.671928 1.675769 2.493486 1.925964 1.988913 2.072771 1.806352 1.434056 2.371757 2.636364 1.946016 1.621188 1.621339 2.129513 2.047195 1.811412 1.866492 2.431766 1.400469 1.584174 1.920449 1.355737 1.206229 1.468754 1.545660 1.958816 1.506380 1.668570 1.243711 1.618592 2.001004 1.865943 1.762945 1.199362 1.637145 1.784274 1.356633 1.817703 1.748118 1.413494 1.729228 1.093042 1.344529 1.247165 1.348953 1.458760 1.583210 1.616118 1.370954 1.820108 1.975455 1.299910 1.604514 1.885376 1.521707 1.696879 1.436798 1.673696 1.620879 1.431511 1.549620 1.889145 1.875958 2.234853 1.543331 1.720293 1.400599 1.767571 1.672610 1.740426 1.623593 1.627918 1.636171 1.791869 1.886600 1.551773 1.853141 1.864058 1.941765 1.763270 1.829634 1.987221 1.653554 1.887411 2.388635 1.857605 2.016544 1.898641 1.760136 2.194372 2.013063 2.365082 2.196778 2.013469 2.297958 1.848978 2.069661 1.855248 2.095309 2.212400 2.341130 2.121200 2.034018 2.325970 2.078876 2.226163 2.117289 2.037536 2.181289 2.530990 1.867797 2.237635 2.117466 2.196596 2.071001 2.775059 2.427424 2.276585 2.098251 2.391222 2.349772 2.389766 2.132893 2.340230 2.098978 2.574743 2.522399 2.330418 2.324223 2.337605 2.270007 2.421984 2.207510 2.519930 2.542194 2.588135 2.683616 2.463915 2.584122 2.264689 2.476782 2.279809 2.535098 2.343425 2.388866 2.283147 2.356541 2.367366 2.458647 2.620718 2.420597 2.677405 2.476678 2.613995 2.290772 2.472300 2.432801 2.606333 2.659650 2.677672 2.541705 2.863782 2.843581 2.789904 2.620707 2.672031 2.751677 2.565812 2.558757 2.752744 2.781075 2.829105 2.712828 2.758159 2.809323 2.813020 2.841351 2.764610 2.768157 2.886537 2.928812 2.929400 2.895886 2.875434 2.813860 2.883600 2.854705 2.645440 2.935486 2.773062 2.664656 2.739028 2.751390 2.672918 2.765740 2.711477 2.761063 2.891720 2.694302 2.900559 2.730835 2.937709 2.816728 2.872086 2.948455 2.864611 2.872081 2.794996 2.841838 3.067937 2.895975 2.979163 2.886470 2.946638 3.254051 3.201724 2.978165 3.166680 3.667811 3.255420 3.703306 3.760108 3.275320 4.036270 4.735798 4.364247 4.547260 4.180031 5.044714 5.137671 5.303049 5.351566 5.398746 57.411583 57.408179 57.395518 57.418114 57.403951 57.404961 57.394176 57.407288 57.394482 57.409227 57.407498 57.395561 57.381825 57.383023 57.400784 57.396840 57.393490 57.385124 57.401675 57.382808 80.065062 80.069736 80.065313 80.071358 80.071541 80.069103 80.073208 105.852452 105.851518 105.846965 105.847862 105.841309 105.839309 105.838826</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.677183477025D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT35166.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-27T08:14:56.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="390">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="390">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   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  N  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  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="390">1.13244 0.85930 0.95763 0.93730 1.17829 1.02722 1.19809 0.40415 0.30375 0.42365 1.13232 0.85935 0.94254 0.89245 1.15738 1.04750 1.23892 0.36271 0.23379 0.45091 1.13233 0.85934 0.94452 0.89578 1.03653 1.21152 1.19372 0.21358 0.41709 0.40586 1.13253 0.85903 0.97064 0.91928 1.33855 1.01843 1.01462 0.43439 0.27674 0.29233 1.13253 0.85903 0.97056 0.92022 1.13674 1.09179 1.14252 0.31850 0.32095 0.36574 1.13241 0.85923 0.96643 0.85338 1.10107 1.25504 1.06399 0.21383 0.41883 0.38681 1.13244 0.85920 0.97521 0.82737 1.24003 1.08884 1.08744 0.35692 0.33721 0.28050 1.15920 0.83100 0.81601 0.75733 0.93237 1.00739 1.12035 0.04082 0.16113 0.31919 1.15915 0.83106 0.82161 0.75182 1.01236 1.01792 1.07748 0.15519 0.25605 0.30539 1.15960 0.83036 0.87037 0.77534 0.90292 1.03460 1.03366 -0.10287 0.28570 0.29728 1.16010 0.82984 0.92289 0.78821 0.92352 0.79666 1.08721 0.22852 0.03484 0.27933 1.15945 0.83056 0.89460 0.56234 1.02103 0.98380 0.99291 0.17064 0.13929 0.18479 1.15912 0.83108 0.81864 0.78043 0.97813 1.10489 1.03588 0.15495 0.36847 0.24763 1.15905 0.83131 0.81836 0.76120 1.02976 1.05243 1.07627 0.25148 0.32977 0.36856 1.17425 0.81416 0.72278 0.73855 0.82124 0.93102 0.90244 0.09869 0.22649 0.13642 1.17441 0.81397 0.77027 0.34147 0.81566 0.87401 0.86673 0.11551 -0.03143 0.04010 1.17427 0.81419 0.72404 0.72702 0.97895 0.79578 0.87406 0.19937 0.06003 0.13038 1.17441 0.81399 0.77043 0.31487 0.87230 0.86112 0.83747 -0.16523 -0.04084 0.07291 1.17423 0.81432 0.73043 0.73557 0.97520 0.84689 0.87257 0.25755 0.14544 0.15473 1.17438 0.81396 0.77445 0.27378 0.87606 0.84558 0.83322 0.01785 0.12857 0.12633 1.17428 0.81400 0.74783 0.51343 0.94405 0.87203 0.83549 0.14945 0.09939 0.15834 1.17427 0.81404 0.74435 0.55020 0.90650 0.89364 0.85671 0.00514 0.20567 0.23171 1.17408 0.81400 0.73754 0.38846 0.79076 0.93640 0.92691 -0.04231 0.12355 0.12897 1.17436 0.81385 0.75238 0.56604 0.92027 0.87445 0.82791 0.03510 0.19840 0.21902 1.17437 0.81390 0.75131 0.58013 0.95293 0.85525 0.81248 0.15962 0.13795 0.17405 1.17422 0.81392 0.74855 0.42333 0.89763 0.89190 0.86868 -0.15883 -0.03406 0.06927 1.17444 0.81399 0.77259 0.28664 0.94877 0.81087 0.80074 -0.17108 0.03273 0.05529 1.17440 0.81405 0.77930 0.24765 0.83866 0.85833 0.85205 -0.13559 0.12118 0.17484 1.17413 0.81416 0.73008 0.55575 0.90043 0.89810 0.90046 0.13396 0.23405 0.23195 1.17453 0.81372 0.80326 0.22742 0.92920 0.80240 0.75636 0.09279 0.08812 0.16490 1.17443 0.81422 0.79913 0.12173 0.82909 0.81897 0.85131 0.07360 0.13575 0.10318 1.17443 0.81419 0.75215 0.59999 0.87816 0.87451 0.83103 0.05493 0.15108 0.09778 1.17433 0.81429 0.75222 0.66425 0.81187 0.87716 0.96065 0.10114 0.16024 0.19900 1.17417 0.81431 0.72362 0.69723 0.87326 0.92828 0.93738 0.13143 0.22074 0.21610 0.50441 0.22158 0.50761 0.26491 0.48784 0.21779 0.50349 0.24629 0.46677 0.17317 0.51195 0.25339 0.51274 0.25040 0.50673 0.21656 0.52080 0.26382 0.52001 0.23275 0.51374 0.21247 0.51396 0.23012 0.51702 0.25061 0.47702 0.16111 0.47001 0.15819 0.50103 0.19191 0.46829 0.14569 0.51634 0.25753 0.51213 0.25783 0.51197 0.23931 0.51413 0.24575 0.51742 0.26229 0.51250 0.26682 0.50221 0.20804 0.51165 0.27926</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">O 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 H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">-0.421840 -0.317872 -0.310284 -0.256551 -0.258587 -0.251008 -0.185156 -0.144795 -0.388034 -0.086975 -0.051119 0.060591 -0.479207 -0.678184 -0.566053 0.219294 -0.478080 0.488555 -0.706931 0.135823 -0.308298 -0.382226 0.021634 -0.381783 -0.411997 0.305394 0.475006 0.275122 -0.573077 0.147310 0.278589 -0.228234 -0.515155 -0.716508 0.274011 0.227477 0.294366 0.250222 0.360056 0.234664 0.236864 0.276707 0.215376 0.247239 0.273785 0.255913 0.232370 0.361876 0.371801 0.307059 0.386022 0.226128 0.230042 0.248721 0.240124 0.220292 0.220677 0.289751 0.209091</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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="390">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</array>
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="390">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="390">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   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  N  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  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="390">1.13251 0.85928 0.96169 0.93808 1.17313 1.00496 1.20100 0.40499 0.33078 0.43988 1.13240 0.85929 0.94914 0.89777 1.12529 1.09470 1.19354 0.34818 0.29936 0.40262 1.13239 0.85931 0.94682 0.90728 1.00742 1.19901 1.21080 0.21530 0.41880 0.42668 1.13271 0.85892 0.98015 0.94487 1.31376 0.98307 1.00543 0.45047 0.28390 0.32736 1.13271 0.85892 0.98030 0.94563 1.09508 1.06741 1.14000 0.33800 0.32597 0.39382 1.13251 0.85918 0.96985 0.86845 1.09410 1.18736 1.09914 0.25513 0.42104 0.40315 1.13253 0.85913 0.97845 0.85006 1.23552 1.07475 1.06866 0.37858 0.32154 0.31750 1.15911 0.83114 0.80852 0.73128 0.93739 1.02153 1.12520 0.04535 0.17329 0.32182 1.15916 0.83104 0.82312 0.75539 1.02449 1.00724 1.07508 0.16187 0.23591 0.31239 1.15955 0.83041 0.86978 0.75613 0.91360 1.05418 1.02173 -0.10618 0.27610 0.30228 1.16031 0.82966 0.93445 0.83071 0.93882 0.76396 1.03396 0.23827 0.07054 0.27514 1.15962 0.83052 0.88515 0.66413 0.98773 0.95540 0.97255 0.15894 0.13695 0.21634 1.15909 0.83111 0.82109 0.75841 0.98458 1.07667 1.07412 0.14140 0.31222 0.29570 1.15908 0.83128 0.81991 0.77047 1.03645 1.02799 1.08205 0.25909 0.29927 0.38350 1.17424 0.81417 0.72538 0.73676 0.81410 0.94784 0.90312 0.08083 0.21855 0.14101 1.17448 0.81395 0.77621 0.34407 0.80764 0.86729 0.85564 0.08520 -0.03696 0.05020 1.17423 0.81418 0.72731 0.72227 0.99618 0.79265 0.87828 0.20926 0.05185 0.12340 1.17443 0.81405 0.76966 0.31405 0.86510 0.86376 0.83250 -0.14640 -0.01505 0.05449 1.17423 0.81434 0.73130 0.73233 0.97914 0.82659 0.89055 0.25016 0.13022 0.16571 1.17438 0.81397 0.77626 0.25625 0.87863 0.85187 0.82679 0.02604 0.10956 0.13679 1.17430 0.81406 0.74664 0.51810 0.93697 0.86274 0.83874 0.13521 0.11258 0.16223 1.17430 0.81407 0.74429 0.55633 0.89910 0.88702 0.85398 -0.00495 0.20726 0.22841 1.17414 0.81402 0.73933 0.40072 0.78539 0.92508 0.92128 -0.07168 0.09650 0.14326 1.17440 0.81392 0.75201 0.57804 0.91440 0.86712 0.82444 0.02809 0.21020 0.21046 1.17440 0.81393 0.75219 0.58455 0.95057 0.84875 0.80479 0.14994 0.13632 0.17491 1.17426 0.81396 0.74745 0.44769 0.88933 0.88336 0.86576 -0.14859 -0.02207 0.08385 1.17445 0.81402 0.77199 0.29476 0.93955 0.81805 0.79566 -0.15878 0.00945 0.07345 1.17439 0.81411 0.78018 0.23492 0.83918 0.87693 0.83964 -0.13167 0.12123 0.17233 1.17415 0.81418 0.72904 0.56925 0.89691 0.89679 0.89278 0.14309 0.21762 0.23876 1.17462 0.81377 0.80156 0.26602 0.91722 0.77531 0.75285 0.07711 0.11599 0.14812 1.17451 0.81427 0.80107 0.13571 0.81575 0.82291 0.82614 0.07421 0.12042 0.11719 1.17445 0.81419 0.75051 0.60926 0.85628 0.85400 0.86081 0.04070 0.13741 0.12235 1.17437 0.81432 0.75052 0.66845 0.77130 0.90802 0.94915 0.09333 0.18228 0.19605 1.17420 0.81434 0.72412 0.69733 0.85463 0.92682 0.94322 0.11565 0.21123 0.23464 0.50920 0.20490 0.51395 0.25650 0.49528 0.19904 0.50829 0.23747 0.46583 0.18118 0.51002 0.25236 0.51146 0.25063 0.50897 0.21553 0.51881 0.27010 0.51784 0.24015 0.51337 0.22238 0.51184 0.22823 0.51230 0.25799 0.48765 0.16970 0.46336 0.16721 0.49391 0.19329 0.48287 0.14043 0.51432 0.26037 0.51341 0.24461 0.50985 0.24674 0.51014 0.25300 0.51406 0.26307 0.50939 0.27394 0.50535 0.21878 0.50730 0.28369</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">O 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 H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">-0.446318 -0.302294 -0.323808 -0.280634 -0.277836 -0.289913 -0.216711 -0.154632 -0.385670 -0.077581 -0.075826 0.032666 -0.454391 -0.669094 -0.555999 0.262279 -0.489601 0.473415 -0.694550 0.149465 -0.301581 -0.359805 0.071967 -0.373065 -0.390347 0.265004 0.467418 0.278758 -0.572571 0.157427 0.297820 -0.219959 -0.507792 -0.696180 0.285899 0.229556 0.305679 0.254235 0.352996 0.237622 0.237908 0.275496 0.211091 0.242010 0.264253 0.259934 0.229703 0.342649 0.369428 0.312801 0.376701 0.225313 0.241974 0.243410 0.236859 0.222871 0.216676 0.275865 0.209009</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">-8.95572795e-01 2.76125133e-01 1.89591900e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.2763 0.7018 0.0482</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3825</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-214.4244 -169.6957 -194.9557</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-33.8761 7.1219 -18.1371</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-21.3991 23.3295 -1.9304 -33.8761 7.1219 -18.1371</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-91.1488 -6.7483 1.9885 -6.4090 -89.5519 92.8632 -29.1311 5.9253 0.5843 26.6613</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11599.9615 -5666.1685 -2628.9632 -1277.7190 140.9523 -537.0019 184.2056 -147.6486 554.5931 -2903.9008 -2064.2823 -1357.6631 72.7334 98.7126 -194.5090</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">-1684.8021517</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.119E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.736E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-15.9097365,17.3449327,-1.4351962,-25.1860715,5.2949412,-13.4845202</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H25N7O7)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8955728 0.2761251 0.0189592</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="4.47678249"
                        y3="-3.71182004"
                        z3="1.41597461">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000019671 -0.000036633 -0.000009087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000037017 0.000029356 -0.000023189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000048245 0.000028903 -0.000001010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000093952 0.000021212 -0.000007109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000118109 0.000002655 -0.000039608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000973 -0.000008677 -0.000032019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000018199 0.000004264 -0.000009147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000004035 0.000035114 0.000000197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000053114 -0.000036491 0.000064062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000049497 -0.000001939 0.000002220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000028596 0.000040153 -0.000011642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000121266 0.000044864 0.000063782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000029708 0.000007667 0.000026576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000051743 0.000019670 0.000037640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001268 -0.000034004 -0.000026167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000036728 0.000037878 0.000099464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000026596 -0.000037783 -0.000070796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000034873 -0.000026706 0.000002324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000008944 0.000021326 -0.000022514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000061462 0.000013265 0.000022468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000627 0.000000672 0.000000680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000944 0.000006927 -0.000010460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000025659 -0.000008684 -0.000012169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005381 -0.000018839 -0.000019344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000013494 0.000001059 -0.000005440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000021446 -0.000007054 0.000001263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000022523 0.000020045 0.000013927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000015424 -0.000032938 -0.000001134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003457 0.000019486 -0.000007358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000009617 -0.000032841 0.000048808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000052018 -0.000031084 0.000002376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000033450 -0.000011687 -0.000000210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000028238 0.000004609 0.000003431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000038106 -0.000045147 -0.000004584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001204 0.000005655 -0.000005032</array>
                     </property>
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">450.2566999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H25N7O7/c1-4-34-20(29)24-16-9-15(21)17(27(31)32)18(23-16)22-10-13(25-30)11-26(2)14-7-5-12(6-8-14)19(28)33-3/h5-9,22,24,30H,4,10-11,21H2,1-3H3">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000283579</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Mar-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">
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               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H25N7O7)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        z3="-2.36936"/>
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                        id="a3"
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                        z3="1.44775"/>
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                        x3="4.17324"
                        y3="3.72382"
                        z3="-1.85987"/>
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                        x3="4.77925"
                        y3="1.93626"
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                        z3="0.7670"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.8164"
                        y3="1.32099"
                        z3="0.68925"/>
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                        id="a11"
                        x3="4.05989"
                        y3="-2.39545"
                        z3="1.93846"/>
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                        id="a12"
                        x3="3.84221"
                        y3="2.74781"
                        z3="-1.04049"/>
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                        x3="-1.47072"
                        y3="1.90275"
                        z3="0.60834"/>
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                        id="a14"
                        x3="1.69666"
                        y3="4.48165"
                        z3="-1.9827"/>
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                        id="a15"
                        x3="2.55585"
                        y3="-2.43716"
                        z3="-0.10035"/>
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                        x3="2.64336"
                        y3="-0.49291"
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                        id="a18"
                        x3="0.02824"
                        y3="-2.45417"
                        z3="-0.33611"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.18419"
                        y3="-4.21513"
                        z3="0.99465"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.1013"
                        y3="1.49467"
                        z3="0.28265"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.00105"
                        y3="-1.35021"
                        z3="-1.25192"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.23458"
                        y3="-2.98778"
                        z3="0.09014"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.4864"
                        y3="2.56747"
                        z3="-0.63395"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.21263"
                        y3="-0.79024"
                        z3="-1.67274"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.4401"
                        y3="-2.41869"
                        z3="-0.3373"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.45758"
                        y3="-1.29694"
                        z3="-1.2089"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.43087"
                        y3="3.44705"
                        z3="-1.12306"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.14761"
                        y3="2.1392"
                        z3="0.21043"/>
                  <atom elementType="C"
                        id="a29"
                        x3="0.10296"
                        y3="3.20456"
                        z3="-0.68691"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.75315"
                        y3="-0.6958"
                        z3="-1.56857"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-1.95315"
                        y3="0.9597"
                        z3="1.53212"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.09696"
                        y3="0.0816"
                        z3="2.33556"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-4.87947"
                        y3="1.10243"
                        z3="-2.76314"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-5.57651"
                        y3="0.21755"
                        z3="1.99168"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.24068"
                        y3="-3.22003"
                        z3="-0.4696"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.50237"
                        y3="-1.64625"
                        z3="-0.86218"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.54198"
                        y3="-0.47678"
                        z3="1.78732"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.08281"
                        y3="-0.31188"
                        z3="2.69068"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.99398"
                        y3="0.75913"
                        z3="0.4839"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.73437"
                        y3="-3.99747"
                        z3="1.98403"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.60664"
                        y3="-5.03046"
                        z3="0.52006"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.21541"
                        y3="-4.56607"
                        z3="1.15559"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.92586"
                        y3="-0.91552"
                        z3="-1.63496"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.26943"
                        y3="-3.83205"
                        z3="0.78245"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.20795"
                        y3="0.05832"
                        z3="-2.36343"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.39698"
                        y3="-2.82763"
                        z3="0.00623"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.70815"
                        y3="3.84923"
                        z3="-1.03934"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.20718"
                        y3="2.41196"
                        z3="0.1147"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.67561"
                        y3="4.61871"
                        z3="-2.26879"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.94183"
                        y3="5.08126"
                        z3="-2.30766"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.18813"
                        y3="-3.96748"
                        z3="2.05717"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.87344"
                        y3="0.34997"
                        z3="3.3846"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.7151"
                        y3="-0.93692"
                        z3="2.14426"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.51826"
                        y3="0.3938"
                        z3="-3.31711"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.42745"
                        y3="1.45152"
                        z3="-1.87065"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.58299"
                        y3="1.9472"
                        z3="-3.40218"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.92705"
                        y3="1.25257"
                        z3="2.14877"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-5.75721"
                        y3="-0.07502"
                        z3="0.94387"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.16847"
                        y3="-0.44975"
                        z3="2.64492"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a51" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a48" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a49" order="S"/>
                  <bond atomRefs2="a14 a50" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
               </bondArray>
               <formula concise="C20H25N7O7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">450.2566999999997</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/C20H25N7O7/c1-4-34-20(29)24-16-9-15(21)17(27(31)32)18(23-16)22-10-13(25-30)11-26(2)14-7-5-12(6-8-14)19(28)33-3/h5-9,22,24,30H,4,10-11,21H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,19,33,32,24,25,21,22,29,17,15,26,16,18,27,28,23,20,30,31,14,9,10,13,11,8,12,6,7,1,4,5,2,3/E:(5,6)(7,8)(31,32)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.2,28.1,29.1,31.1,32.1/rA:59OOOO1O1O1O1NNN2N2NNNCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s4s5;;;s8;s11s15;s9s16;s8;s8;s9s10;s18;s18;s12s20;s21;s22;s24s25;s14s23;s10s13;s27s28;s2s6s26;s3s7s13;s3;s2;s32;s15;s15;s17;s17;s9;s19;s19;s19;s21;s22;s24;s25;s29;s13;s14;s14;s1;s32;s32;s33;s33;s33;s34;s34;s34;/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-23228.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=000283579-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">000283579</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000198 0.000050 0.070872 0.022538</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">-9.157667e-06</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">3773.6080912552</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">390</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">916</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">390</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">125</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">125</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H25N7O7</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="-4.302132"
                                 y3="4.221386"
                                 z3="-0.071886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.66618"
                                 y3="-1.27753"
                                 z3="-1.906458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.234324"
                                 y3="-0.598878"
                                 z3="1.876395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.307116"
                                 y3="-3.874307"
                                 z3="-0.828053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.855967"
                                 y3="-1.755153"
                                 z3="-0.226261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
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                           <atom elementType="O"
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                                 y3="0.531325"
                                 z3="2.319411">
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                           <atom elementType="N"
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                                 y3="3.020074"
                                 z3="-0.899946">
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                                 z3="0.743489">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.192845"
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                           </atom>
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                                 y3="0.946144"
                                 z3="-1.613378">
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                           </atom>
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                                 id="a22"
                                 x3="1.404145"
                                 y3="2.869015"
                                 z3="-0.786907">
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                           </atom>
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                                 id="a23"
                                 x3="-2.604251"
                                 y3="-2.463821"
                                 z3="0.064255">
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                           </atom>
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                                 y3="2.142405"
                                 z3="-0.947166">
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                           </atom>
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.583795"
                                 y3="-3.497698"
                                 z3="-0.06534">
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                              </property>
                           </atom>
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                                 id="a28"
                                 x3="0.015677"
                                 y3="-1.904938"
                                 z3="0.875446">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.261832"
                                 y3="-3.187443"
                                 z3="0.345204">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.846733"
                                 y3="0.063536"
                                 z3="-1.501551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.834607"
                                 y3="-0.447369"
                                 z3="1.857806">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.993409"
                                 y3="0.546088"
                                 z3="2.462087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.911406"
                                 y3="-2.067056"
                                 z3="-2.007806">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="5.474665"
                                 y3="0.244544"
                                 z3="2.260264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.024929"
                                 y3="3.105752"
                                 z3="-1.636917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.365191"
                                 y3="1.458195"
                                 z3="-1.474714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.577879"
                                 y3="1.145886"
                                 z3="1.45657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.159468"
                                 y3="1.341823"
                                 z3="2.279727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.045683"
                                 y3="-0.331411"
                                 z3="0.473603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.57418"
                                 y3="4.509801"
                                 z3="0.583179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.329839"
                                 y3="5.02048"
                                 z3="-1.121556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.986347"
                                 y3="4.850854"
                                 z3="-0.462087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.805382"
                                 y3="0.453176"
                                 z3="-1.891196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.461474"
                                 y3="3.88651"
                                 z3="-0.393559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.29445"
                                 y3="-0.792347"
                                 z3="-2.158697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.555124"
                                 y3="2.597178"
                                 z3="-0.697079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.52324"
                                 y3="-3.944911"
                                 z3="0.258025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.057954"
                                 y3="-2.282792"
                                 z3="0.983724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.849641"
                                 y3="-4.916468"
                                 z3="-0.85246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.145643"
                                 y3="-5.442128"
                                 z3="-0.648696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.021576"
                                 y3="4.697151"
                                 z3="0.416537">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.714211"
                                 y3="0.633048"
                                 z3="3.528367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.67938"
                                 y3="1.46742"
                                 z3="1.94022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.611432"
                                 y3="-1.598213"
                                 z3="-2.720012">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.403147"
                                 y3="-2.139461"
                                 z3="-1.022097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.591002"
                                 y3="-3.056862"
                                 z3="-2.36492">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.75781"
                                 y3="-0.701877"
                                 z3="2.753153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="5.712506"
                                 y3="0.182763"
                                 z3="1.1852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="6.078909"
                                 y3="1.057865"
                                 z3="2.702791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a51" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a49" order="S"/>
                           <bond atomRefs2="a14 a50" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a34 a59" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                        </bondArray>
                        <formula concise="C20H25N7O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">450.2566999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25N7O7/c1-4-34-20(29)24-16-9-15(21)17(27(31)32)18(23-16)22-10-13(25-30)11-26(2)14-7-5-12(6-8-14)19(28)33-3/h5-9,22,24,30H,4,10-11,21H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,19,33,32,24,25,21,22,29,17,15,26,16,18,27,28,23,20,30,31,14,9,10,13,11,8,12,6,7,1,4,5,2,3/E:(5,6)(7,8)(31,32)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.2,28.1,29.1,31.1,32.1/rA:59OOOO1O1O1O1NNN2N2NNNCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s4s5;;;s8;s11s15;s9s16;s8;s8;s9s10;s18;s18;s12s20;s21;s22;s24s25;s14s23;s10s13;s27s28;s2s6s26;s3s7s13;s3;s2;s32;s15;s15;s17;s17;s9;s19;s19;s19;s21;s22;s24;s25;s29;s13;s14;s14;s1;s32;s32;s33;s33;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1460148 0.0955491 0.0708587</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= 32385 NPrTT= 166965 LenC2= 26340 LenP2D= 78028.</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= 390 RedAO= T EigKep= 5.27D-04 NBF= 390</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390</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= 368 368 368 368 368 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.07941484226</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1683.22531670927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.854098132996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.93033791329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.294978795981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1683.36267653083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.432338617541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.21693594573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.854259414907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.69328278739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.476346841653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.72718397625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033901188866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.78365971691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056475740656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.78931550162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005655784709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.80000888613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010693384510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.80193685366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001927967528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.80209583142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000158977763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.80210751633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011684905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.80218108299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073566664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.80218215767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001074683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.80217787823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004279443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.80219615859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018280365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.80219716709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001008496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.80219736259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000195500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.80219738150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.80219738267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.80219738278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.80219738289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</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">-1684.80219738</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.677183098253e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.148621549034e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.350622103448e+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=      480292 IEndB=      480292 NGot=   939524096 MDV=   939212935</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939212935 LenY=   939060394</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523112 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= 680000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 1.44D+03 2.05D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 6.89D+02 8.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 2.74D+00 1.72D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 2.43D-03 3.56D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 4.32D-07 4.88D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 7.20D-11 1.44D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 1.56D-14 2.11D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.53D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 867 with 180 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 335.08 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">446.925 -39.026 370.540 19.649 53.951 187.767</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">931.283 -114.190 793.854 59.299 175.969 336.603</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">PT20047.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-27T09:38:50.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="125">-18.81311 -18.80134 -18.79649 -18.78706 -18.78670 -18.75482 -18.74489 -14.20280 -14.06590 -14.05609 -14.03756 -14.03572 -14.03279 -13.99898 -10.05462 -10.01461 -10.01006 -10.00667 -9.99880 -9.97627 -9.95956 -9.95689 -9.95169 -9.95160 -9.94595 -9.94310 -9.92841 -9.92165 -9.90838 -9.90765 -9.90717 -9.90404 -9.90190 -9.88499 -1.09010 -1.01199 -0.99234 -0.99089 -0.93490 -0.93171 -0.92265 -0.91401 -0.88632 -0.87984 -0.87332 -0.83707 -0.81296 -0.77394 -0.77081 -0.72364 -0.70277 -0.69709 -0.68813 -0.67679 -0.66664 -0.65207 -0.64938 -0.61593 -0.59693 -0.59419 -0.57100 -0.55246 -0.54776 -0.54653 -0.52832 -0.51841 -0.51134 -0.50435 -0.49119 -0.48864 -0.48200 -0.46932 -0.46547 -0.46033 -0.45943 -0.45465 -0.44671 -0.43922 -0.43610 -0.42685 -0.42223 -0.41406 -0.41256 -0.40783 -0.40391 -0.39981 -0.39525 -0.39154 -0.38748 -0.38425 -0.38185 -0.37735 -0.37436 -0.37030 -0.36211 -0.35603 -0.35406 -0.35203 -0.34812 -0.34264 -0.34191 -0.33692 -0.33535 -0.32472 -0.31962 -0.30729 -0.30530 -0.30387 -0.29125 -0.26415 -0.25758 -0.25696 -0.25196 -0.24859 -0.24696 -0.24358 -0.23769 -0.23393 -0.23167 -0.22745 -0.22414 -0.21795 -0.21199 -0.20086 -0.17379</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="265">-0.12248 -0.07167 -0.06120 -0.05147 -0.04103 -0.03517 0.00062 0.00385 0.02233 0.03479 0.04808 0.05496 0.05597 0.05804 0.06753 0.06954 0.08296 0.08558 0.08686 0.09027 0.09360 0.10087 0.10247 0.10858 0.11460 0.11673 0.11909 0.12066 0.12900 0.13324 0.14030 0.14693 0.14860 0.15008 0.15155 0.15842 0.16067 0.16450 0.16735 0.17132 0.17298 0.17994 0.18295 0.18469 0.18832 0.19422 0.19780 0.19916 0.20600 0.20699 0.20928 0.21286 0.22026 0.22513 0.22726 0.23202 0.23696 0.23963 0.24167 0.24480 0.24949 0.25824 0.25956 0.26648 0.26863 0.27306 0.27665 0.28056 0.28671 0.28915 0.29542 0.29942 0.30174 0.30506 0.30853 0.31167 0.31544 0.31889 0.32318 0.33006 0.33299 0.33635 0.34192 0.34597 0.35153 0.35824 0.36078 0.36401 0.37172 0.37442 0.38163 0.38606 0.38952 0.39199 0.39614 0.40521 0.41050 0.41125 0.42289 0.42401 0.42604 0.43775 0.44153 0.44457 0.45276 0.45914 0.46288 0.46621 0.47078 0.47322 0.47886 0.48509 0.48932 0.49974 0.50677 0.51044 0.51784 0.52452 0.52889 0.53603 0.54121 0.54790 0.55447 0.56304 0.56385 0.57352 0.57917 0.58042 0.59659 0.60325 0.61104 0.61840 0.62309 0.62794 0.63574 0.64143 0.65193 0.65577 0.66676 0.67075 0.68370 0.69477 0.69825 0.70432 0.70838 0.71016 0.72267 0.72467 0.73092 0.74530 0.75493 0.76303 0.77034 0.78655 0.79173 0.80543 0.81205 0.82570 0.83055 0.84080 0.84622 0.85193 0.86064 0.86642 0.87052 0.88648 0.88927 0.89516 0.90452 0.91341 0.91884 0.93273 0.94241 0.94457 0.95611 0.97223 0.97382 0.98484 0.99041 0.99888 1.00376 1.00800 1.01890 1.02922 1.03228 1.04358 1.05149 1.06762 1.06785 1.08154 1.08540 1.09430 1.10018 1.10770 1.11411 1.12196 1.13843 1.14861 1.15236 1.16237 1.17255 1.17694 1.19330 1.20339 1.23092 1.23829 1.24553 1.26109 1.27169 1.27893 1.30530 1.32524 1.34452 1.35079 1.36249 1.39124 1.43094 1.43565 1.45110 1.47308 1.51936 1.56880 1.57249 1.59678 1.61188 1.65308 1.69275 1.72687 1.74528 1.77133 1.79808 22.28102 22.30579 22.39208 22.45468 22.49805 22.50855 22.51839 22.52031 22.56793 22.58551 22.58758 22.60307 22.61965 22.63430 22.64059 22.66348 22.68373 22.71226 22.75293 22.79552 31.36400 31.46974 31.47467 31.49575 31.53727 31.56182 31.59835 41.42585 41.46783 41.51749 41.52934 41.55907 41.56071 41.59097</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">O 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 H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.446327 -0.302315 -0.323780 -0.280604 -0.277812 -0.289917 -0.216677 -0.154646 -0.385791 -0.077658 -0.075904 0.032645 -0.454307 -0.669099 -0.556088 0.262431 -0.489541 0.473503 -0.694537 0.149592 -0.301530 -0.359817 0.072069 -0.372946 -0.390234 0.264787 0.467391 0.278641 -0.572611 0.157501 0.297751 -0.220058 -0.507874 -0.696173 0.285925 0.229572 0.305657 0.254231 0.353005 0.237609 0.237900 0.275494 0.211064 0.241988 0.264212 0.259917 0.229717 0.342638 0.369430 0.312799 0.376703 0.225309 0.242004 0.243426 0.236876 0.222883 0.216682 0.275875 0.209017</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.069624 -0.302315 -0.323780 -0.280604 -0.277812 -0.289917 -0.216677 -0.154646 -0.032786 -0.077658 -0.075904 0.032645 -0.111670 0.013130 -0.040590 0.262431 0.070347 0.473503 0.056467 0.149592 -0.090466 -0.117829 0.072069 -0.108734 -0.130317 0.264787 0.467391 0.278641 -0.342894 0.157501 0.297751 0.247256 0.195311 0.005400</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">8.76310180e-01 -2.94330547e-01 1.54133065e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.46924529e+02 -3.90263142e+01 3.70539935e+02 1.96491570e+01 5.39514547e+01 1.87766869e+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">-3.5259 -0.0007 -0.0007 -0.0003 3.0507 5.9797 15.8346 17.9278 27.8545</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="171">15.5938 17.9098 27.7310 33.8160 39.1151 41.5843 47.5279 59.2470 70.5429 73.0946 75.0787 83.0248 91.5354 94.2338 106.9334 111.0891 127.1799 136.7677 138.6820 157.4280 168.4838 178.3361 199.2996 206.5436 217.3425 229.8224 237.7683 254.5579 258.7855 262.1400 277.4084 297.5881 306.0388 312.8555 315.7774 330.8175 345.2368 357.2919 374.9737 405.7192 417.1635 423.6860 434.2599 442.4185 452.1607 463.7260 493.1378 505.4187 509.9181 525.6031 544.8034 570.4191 592.7761 601.7296 630.4256 642.0385 646.8139 658.1058 665.7877 675.5105 677.0231 698.5764 708.4357 724.7446 730.5366 734.5420 751.5552 764.2029 772.2962 776.7483 797.0472 801.0890 806.4969 808.7801 811.7536 834.5242 861.6774 872.3167 921.2467 927.2108 942.7168 970.4903 974.0150 980.6990 990.4440 995.4344 1003.8154 1032.6664 1036.6102 1061.4634 1073.7114 1084.3573 1099.6455 1112.4338 1114.7494 1116.6568 1130.7680 1135.0740 1143.0467 1144.1286 1164.3373 1193.9692 1198.9426 1209.1972 1216.1063 1221.9953 1241.9200 1247.4064 1253.8108 1256.5993 1273.0299 1309.4848 1316.2158 1326.8452 1343.3567 1353.6061 1354.9576 1373.3895 1385.1228 1402.8115 1406.2649 1422.3122 1423.9025 1445.2969 1449.3766 1453.7680 1466.4624 1466.9171 1467.3072 1473.9284 1476.1331 1480.2030 1489.4152 1492.6585 1500.3509 1506.1001 1520.5587 1526.4991 1553.0215 1571.8006 1585.4527 1599.7569 1602.5774 1610.0135 1628.9024 1686.2139 2957.8758 2992.1535 2996.7805 2999.0380 3007.1787 3035.2827 3036.3659 3061.1284 3068.1151 3087.7598 3095.9980 3104.1397 3108.6915 3111.7245 3136.1393 3140.5988 3145.4784 3148.4422 3169.8214 3177.8049 3339.7917 3370.2052 3549.1971 3573.6068 3638.9495</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="171">6.4687 5.2435 6.3262 5.3796 4.9401 5.7188 6.0161 5.1803 5.2453 3.9661 3.3322 4.2174 3.4554 3.8887 4.1080 1.4982 4.3939 4.0158 3.5332 4.1771 5.4193 4.9908 4.2136 3.1180 2.1327 4.7004 4.1126 3.0573 1.8755 2.1839 6.1950 6.2842 4.4435 6.8983 3.6966 4.2079 3.9024 4.0734 3.9848 6.1821 2.7943 2.8120 6.5569 1.7541 2.5845 2.5549 4.2446 1.1660 2.9044 7.8430 4.7032 5.0847 3.2931 2.6325 7.1535 1.9437 8.7474 6.6953 6.4683 4.3023 6.6124 4.3595 4.9266 3.1209 4.9040 5.6480 4.7188 1.2754 6.1764 5.8940 4.1768 1.7656 1.1048 1.2198 1.3666 1.7940 4.3405 4.9710 3.8270 5.0430 5.5634 1.9414 1.6009 1.3432 3.8415 3.2047 2.5776 2.9379 3.4992 4.9970 1.9181 5.0680 1.8684 1.2654 1.3717 2.3066 1.4659 2.9854 1.4529 1.4558 2.7101 1.3998 1.6524 3.9424 1.8164 1.9579 1.7599 3.6699 1.1393 1.4345 2.8385 1.4867 1.3594 2.7486 1.5796 1.3660 1.5554 4.3096 2.1034 1.3649 3.2470 1.2089 2.4375 1.9967 1.0510 1.6681 1.0716 1.0739 1.1083 1.2081 1.1302 2.3028 1.0515 1.0667 1.2428 2.7948 2.3773 2.5753 6.8324 1.9265 2.5949 4.8719 5.7156 8.9131 6.4916 8.6403 1.0381 1.0358 1.0296 1.0583 1.0583 1.0991 1.0637 1.1042 1.1064 1.0982 1.1039 1.0986 1.1030 1.0982 1.1044 1.0893 1.0926 1.0865 1.0954 1.0940 1.0797 1.0577 1.0762 1.0675 1.0934</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="171">0.0009 0.0010 0.0029 0.0036 0.0045 0.0058 0.0080 0.0107 0.0154 0.0125 0.0111 0.0171 0.0171 0.0203 0.0277 0.0109 0.0419 0.0443 0.0400 0.0610 0.0906 0.0935 0.0986 0.0784 0.0594 0.1463 0.1370 0.1167 0.0740 0.0884 0.2809 0.3279 0.2452 0.3978 0.2172 0.2713 0.2740 0.3064 0.3301 0.5996 0.2865 0.2974 0.7285 0.2023 0.3113 0.3237 0.6082 0.1755 0.4449 1.2766 0.8225 0.9748 0.6818 0.5616 1.6751 0.4721 2.1562 1.7085 1.6893 1.1567 1.7857 1.2535 1.4568 0.9658 1.5420 1.7955 1.5704 0.4388 2.1705 2.0952 1.5634 0.6676 0.4234 0.4701 0.5306 0.7361 1.8988 2.2286 1.9137 2.5545 2.9131 1.0773 0.8948 0.7611 2.2203 1.8709 1.5303 1.8459 2.2154 3.3172 1.3029 3.5110 1.3312 0.9226 1.0043 1.6946 1.1043 2.2662 1.1185 1.1228 2.1647 1.1757 1.3995 3.3963 1.5827 1.7226 1.5992 3.3645 1.0552 1.3346 2.7103 1.5020 1.3876 2.8511 1.6795 1.4746 1.6824 4.7893 2.3777 1.5825 3.7832 1.4409 2.9118 2.4574 1.3008 2.0771 1.3577 1.3616 1.4059 1.5464 1.4510 2.9727 1.3743 1.4003 1.6483 3.7352 3.2384 3.5357 9.7091 2.8042 3.8431 7.3461 8.6486 13.6125 10.1483 14.4745 5.3514 5.4637 5.4478 5.6082 5.6388 5.9660 5.7782 6.0961 6.1363 6.1693 6.2341 6.2370 6.2802 6.2654 6.4000 6.3303 6.3690 6.3455 6.4845 6.5091 7.0955 7.0783 7.9876 8.0322 8.5307</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="171">0.4476 0.0605 1.6016 1.4886 0.1641 0.2513 0.1980 2.1804 0.6431 9.5838 0.0657 1.2325 0.4298 0.6970 0.5872 1.2760 2.3910 2.2665 3.5344 4.8375 6.0923 0.9887 0.9170 5.8792 0.2072 0.9872 12.2971 1.6153 3.0189 0.9895 8.0355 2.4024 13.1292 3.9243 1.8617 5.2328 10.8829 6.8864 12.7783 1.8812 13.5841 12.2338 9.8383 65.0763 10.7573 49.5921 10.1167 126.0127 7.3789 5.5882 10.2389 12.2963 19.0833 1.1139 1.6743 65.7002 3.2046 9.9047 9.3976 37.9508 9.8277 13.6026 45.5363 34.9399 6.2127 5.0139 13.1650 86.8205 2.1324 17.6278 35.6648 30.2795 4.0169 192.5235 41.0763 57.5666 37.5109 120.6542 12.9824 14.8109 97.7272 13.7081 3.0255 1.2594 3.5568 7.5641 85.6351 163.1790 3.3329 217.4382 119.5697 481.4615 13.9201 0.1592 16.0271 2.1569 1.9988 228.7875 24.2176 72.6507 9.4839 31.7561 155.8942 102.3910 28.2652 72.6573 34.9704 322.7816 1.3972 105.1693 208.4749 5.1007 5.6186 24.9800 5.4958 10.5288 79.7142 17.2661 40.6134 97.1298 37.1304 68.3213 150.4193 11.1126 11.7020 6.3258 16.6062 18.5475 4.1123 34.1951 31.5156 66.4370 19.9529 14.7286 30.6441 387.1112 36.2631 257.9608 16.4169 229.1440 448.1351 751.4473 129.7911 446.8313 282.3008 194.9126 60.1218 30.7925 59.6723 32.1247 25.5481 34.3205 12.3411 16.4154 14.1248 27.6891 32.6554 1.5888 21.8045 4.3489 17.8450 1.7693 6.9664 9.2220 19.5315 8.5992 67.0003 145.1173 47.7218 79.1898 59.7226</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="59">8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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</module>
