<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278196</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-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>
                  <atom elementType="O"
                        id="a1"
                        x3="1.96197"
                        y3="0.45561"
                        z3="-1.15982"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.34445"
                        y3="1.02645"
                        z3="2.33425"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.94192"
                        y3="-0.81278"
                        z3="1.27556"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.00038"
                        y3="-2.55779"
                        z3="-0.88848"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.32091"
                        y3="3.45483"
                        z3="-1.18017"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.00502"
                        y3="1.33423"
                        z3="-0.16063"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.10489"
                        y3="1.9464"
                        z3="-0.83254"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.59316"
                        y3="-0.95069"
                        z3="0.73872"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.9428"
                        y3="-1.48716"
                        z3="0.5006"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.50293"
                        y3="0.11926"
                        z3="-0.52388"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.47958"
                        y3="1.34594"
                        z3="-0.14966"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.14179"
                        y3="0.87724"
                        z3="1.18661"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.57971"
                        y3="-0.59126"
                        z3="0.92035"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.31423"
                        y3="-0.83927"
                        z3="-0.58508"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.52697"
                        y3="-1.31314"
                        z3="-1.3993"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.87827"
                        y3="0.2701"
                        z3="0.12293"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.76433"
                        y3="2.39559"
                        z3="-0.80522"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.16751"
                        y3="0.6439"
                        z3="-0.28344"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.32527"
                        y3="-0.22057"
                        z3="-0.13528"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.62785"
                        y3="-1.76812"
                        z3="0.89524"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.99056"
                        y3="-2.50973"
                        z3="0.72487"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.8129"
                        y3="2.36297"
                        z3="-0.49095"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.01905"
                        y3="1.52785"
                        z3="1.42528"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.03967"
                        y3="-1.31498"
                        z3="1.57445"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.43779"
                        y3="-1.50757"
                        z3="-0.7338"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.33907"
                        y3="-0.56594"
                        z3="-1.40662"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.24208"
                        y3="-1.54651"
                        z3="-2.4445"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.54903"
                        y3="0.44067"
                        z3="2.30931"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.53386"
                        y3="-0.13687"
                        z3="0.87779"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.89522"
                        y3="2.42462"
                        z3="-1.24325"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.29482"
                        y3="-2.44552"
                        z3="0.0551"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.43957"
                        y3="-2.74524"
                        z3="1.37508"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.58254"
                        y3="-3.41496"
                        z3="1.20574"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.44385"
                        y3="-2.82321"
                        z3="-0.23408"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.78617"
                        y3="-2.11679"
                        z3="1.38495"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.30653"
                        y3="-0.48396"
                        z3="-0.42212"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
               </bondArray>
               <formula concise="C11H15N5O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.14819999999986</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/C11H15N5O5/c1-15-3-13-9-5(8(15)12)14-11(20)16(9)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,12,14,17-19H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,20,14,18,13,12,19,16,11,17,10,8,7,9,6,4,3,2,5,1/CRV:3.3,5.3,8.3,9.3,11.3,12.2,13.2,20.1/rA:36OOOOO1NNN2NN2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s4s14;s6s8;s5s6s7;s7s16;s9s10s18;s8s9;s9;s11;s12;s13;s14;s15;s15;s2;s3;s7;s4;s20;s21;s21;s21;s10;/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-32345.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=000278196.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">000278196</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 16 14 14 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="36">0 0 0 0 0 2 2 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 18 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">11 14 12 28 13 29 15 31 17 11 16 17 17 18 30 16 20 19 20 21 19 36 12 22 13 23 14 24 15 25 26 27 18 19 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4303 1.4598 1.4054 0.9882 1.4251 0.9826 1.4263 0.9948 1.208 1.4746 1.4117 1.4608 1.4141 1.4149 1.0109 1.3967 1.3279 1.4679 1.4014 1.4811 1.2858 1.01 1.5633 1.1234 1.5554 1.118 1.5486 1.115 1.5357 1.1122 1.1036 1.1082 1.4025 1.4525 1.1047 1.1032 1.106 1.1059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">11 12 13 15 11 11 16 17 17 18 16 19 19 20 19 1 1 1 6 6 12 2 2 2 11 11 13 3 3 3 12 12 14 1 1 1 13 13 15 4 4 4 14 14 26 6 6 8 5 5 6 7 7 16 9 9 10 8 8 9 9 9 9 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 2 3 4 6 6 6 7 7 7 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">14 28 29 31 16 17 17 18 30 30 20 20 21 21 36 6 12 22 12 22 22 11 13 23 13 23 23 12 14 24 14 24 24 13 15 25 15 25 25 14 26 27 26 27 27 8 18 18 6 7 7 16 19 19 10 18 18 9 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">110.8215 111.9097 111.594 109.8445 129.06 121.611 107.8652 109.0797 126.778 123.9541 115.5283 122.6476 118.488 118.8633 122.7138 109.0899 105.9141 104.4133 115.3128 107.5552 113.919 115.2052 113.5636 102.0679 104.8336 109.902 111.4121 111.9143 112.4125 102.4655 105.6253 112.0877 112.5376 106.3818 104.8042 106.8701 115.4327 111.1813 111.4699 109.9694 110.4248 103.8488 112.0691 111.2252 108.9967 128.2917 108.4248 123.2535 125.5038 128.3551 106.0819 108.4881 128.5181 122.9936 126.6966 110.4896 122.8138 125.0675 117.5728 117.3596 111.7685 110.7508 110.7313 107.2724 107.3042 108.8653</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">14 14 14 11 11 11 28 28 28 29 29 29 31 31 31 16 16 16 17 17 17 11 11 17 17 11 11 16 16 18 18 30 30 17 17 30 30 20 20 16 16 20 20 21 21 19 19 21 21 19 19 19 20 20 20 36 36 1 1 1 6 6 6 22 22 22 2 2 2 11 11 11 23 23 23 3 3 3 12 12 12 24 24 24 1 1 1 13 13 13 25 25 25 6 6 8 8 7 7 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">11 11 11 14 14 14 12 12 12 13 13 13 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 16 16 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">6 12 22 13 15 25 11 13 23 12 14 24 14 26 27 1 12 22 1 12 22 8 18 8 18 5 7 5 7 5 6 5 6 16 19 16 19 6 18 9 32 10 18 10 18 8 32 8 32 33 34 35 33 34 35 9 18 2 13 23 2 13 23 2 13 23 3 14 24 3 14 24 3 14 24 1 15 25 1 15 25 1 15 25 4 26 27 4 26 27 4 26 27 7 19 7 19 9 10 9 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">-97.868 26.8228 147.3923 -22.4713 -145.2016 96.3901 65.8277 -55.101 -175.136 -50.5682 68.1146 -170.8351 -61.6407 62.5461 179.2613 63.9352 -55.0549 176.6257 -100.5121 140.4979 12.1785 14.1551 -167.8092 -179.7262 -1.6904 -12.7831 169.8227 179.8522 2.4579 -179.6092 -2.3144 5.2503 -177.4549 1.3323 -178.4929 176.6403 -3.1849 179.215 1.4436 -0.3502 179.7538 -179.8188 0.2522 0.5548 -179.3742 -0.4898 179.4064 179.1352 -0.9686 179.8848 60.3343 -60.5375 0.2441 -119.3065 119.8218 -0.0718 179.8491 -145.5355 -19.9638 99.8728 -24.8009 100.7707 -139.3927 100.2838 -134.1445 -14.3079 -104.0242 133.3431 10.4538 129.3829 6.7502 -116.1391 10.5597 -112.073 125.0377 -113.8854 1.8809 130.1184 8.4284 124.1947 -107.5678 131.0306 -113.2031 15.0344 177.6242 54.3958 -67.8987 60.9637 -62.2647 175.4408 -67.1305 169.6412 47.3466 0.2584 -179.9046 178.4149 -1.7481 -179.3965 0.6712 0.8011 -179.1312</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">215</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 12246 NPrTT= 63321 LenC2= 10826 LenP2D= 34932.</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= 240 RedAO= T EigKep= 1.31D-03 NBF= 240</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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 215</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="102">0.00113 0.00238 0.00583 0.00639 0.00949 0.01026 0.01114 0.01143 0.01220 0.01438 0.01489 0.01585 0.01637 0.01673 0.01750 0.01962 0.02035 0.02121 0.03203 0.03346 0.03781 0.04005 0.04106 0.04400 0.04971 0.05144 0.05231 0.05484 0.05918 0.06084 0.06539 0.06664 0.07093 0.07256 0.07383 0.08514 0.08789 0.11493 0.11778 0.12888 0.14562 0.14800 0.15538 0.15777 0.15987 0.16002 0.16017 0.16066 0.16347 0.17594 0.19207 0.19934 0.20735 0.22380 0.23111 0.23926 0.24060 0.24148 0.24868 0.24928 0.25016 0.25219 0.25526 0.26159 0.26767 0.27849 0.30763 0.31430 0.31856 0.31904 0.32432 0.32736 0.33022 0.33034 0.33165 0.33290 0.33327 0.33866 0.34284 0.34512 0.34946 0.35641 0.37068 0.37858 0.38345 0.38931 0.40780 0.41789 0.42716 0.43529 0.44294 0.45359 0.45764 0.45893 0.46958 0.47940 0.47962 0.50823 0.59008 0.64302 0.69200 0.93061</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.40061027D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00177323 0.00000246 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000233 0.00000137 0.00000137</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="205">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="205">2.81367 2.83507 2.73674 1.91542 2.79833 1.87680 2.76805 1.88493 2.36948 2.75699 2.64677 2.73176 2.66876 2.63147 1.92555 2.61589 2.51727 2.76488 2.62507 2.78845 2.48493 1.95505 2.98621 2.08703 2.94303 2.08060 2.91032 2.07440 2.92060 2.09250 2.09742 2.07999 2.63011 2.72136 2.06569 2.07976 2.08754 2.08776 1.88907 1.93217 1.89645 1.85904 2.25580 2.10602 1.90104 1.92905 2.17133 2.18271 2.00157 2.14652 2.04293 2.09365 2.03501 1.93227 1.85605 1.86193 2.03183 1.82388 1.95237 2.02048 1.95405 1.84133 1.79421 1.92869 1.92662 1.96367 1.93558 1.83229 1.80054 1.93504 2.00106 1.78814 1.88551 1.90889 1.99955 1.91732 1.95534 1.95163 1.95365 1.83953 1.89083 1.93571 1.89185 2.22630 1.88870 2.16795 2.21118 2.24989 1.82211 1.88368 2.25475 2.14472 2.23126 1.92386 2.12806 2.18149 2.06972 2.03193 1.91130 1.92749 1.92872 1.89650 1.89639 1.90287 -1.99999 0.22248 2.30879 -0.59164 -2.70885 1.44181 0.80395 -1.24469 2.94223 -1.11803 0.88856 3.05906 -1.11268 1.01267 3.06571 1.10754 -1.01448 3.10600 -1.79359 2.36758 0.20487 0.22871 -2.93555 -3.13116 -0.01223 -0.17785 2.96385 -3.12322 0.01847 3.12342 -0.01828 -0.00390 3.13759 0.01146 -3.13944 3.13867 -0.01223 3.13248 0.01691 -0.00199 -3.13169 -3.12500 0.02066 0.00202 -3.13550 -0.01786 3.11208 3.13871 -0.01454 -3.13998 1.05538 -1.05154 -0.01249 -2.10031 2.07594 0.00198 3.13907 -1.90476 0.23111 2.28710 0.25703 2.39289 -1.83430 2.35207 -1.79525 0.26075 -2.59964 1.59663 -0.55367 1.50352 -0.58340 -2.73370 -0.55393 -2.64085 1.49203 -1.38203 0.65497 2.87377 0.72415 2.76116 -1.30322 2.83000 -1.41619 0.80262 2.61756 0.45646 -1.61783 0.63726 -1.52384 2.68506 -1.56192 2.56016 0.48588 0.00071 -3.13229 3.12058 -0.01242 -3.13755 0.00784 -0.00650 3.13888</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="205">-0.00007 0.00001 -0.00017 0.00006 -0.00055 0.00001 -0.00005 -0.00018 0.00003 0.00017 -0.00006 0.00007 -0.00009 0.00006 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00016 -0.00005 0.00036 -0.00003 0.00010 0.00002 -0.00022 0.00002 0.00003 0.00002 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00046 -0.00016 0.00007 0.00026 -0.00020 -0.00004 0.00000 0.00004 -0.00004 0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00010 0.00003 -0.00021 -0.00009 -0.00003 0.00018 -0.00015 0.00031 0.00000 0.00024 -0.00017 -0.00025 0.00011 -0.00001 0.00029 0.00014 -0.00025 -0.00029 0.00009 -0.00009 0.00016 -0.00001 -0.00005 -0.00008 -0.00026 -0.00003 0.00006 0.00035 0.00007 -0.00020 0.00005 0.00004 -0.00009 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00006 -0.00003 0.00001 0.00001 0.00003 -0.00008 0.00004 -0.00002 -0.00001 0.00004 -0.00002 0.00002 0.00000 0.00167 0.00164 0.00176 -0.00073 -0.00073 -0.00067 0.00196 0.00151 0.00165 -0.00098 -0.00075 -0.00092 -0.00146 -0.00122 -0.00144 0.00095 0.00090 0.00075 0.00083 0.00077 0.00062 0.00024 -0.00003 0.00034 0.00006 -0.00025 -0.00016 -0.00039 -0.00031 0.00054 0.00045 0.00036 0.00028 -0.00043 -0.00020 -0.00025 -0.00003 0.00008 0.00039 -0.00021 -0.00008 -0.00044 0.00026 -0.00047 0.00024 -0.00012 -0.00025 -0.00009 -0.00022 -0.00032 -0.00027 -0.00028 -0.00034 -0.00029 -0.00031 0.00029 -0.00049 -0.00239 -0.00191 -0.00215 -0.00229 -0.00182 -0.00206 -0.00225 -0.00178 -0.00202 0.00180 0.00167 0.00207 0.00165 0.00152 0.00192 0.00183 0.00171 0.00210 -0.00078 -0.00084 -0.00099 -0.00058 -0.00064 -0.00079 -0.00095 -0.00101 -0.00116 0.00221 0.00217 0.00217 0.00216 0.00212 0.00212 0.00230 0.00226 0.00225 0.00022 0.00001 -0.00004 -0.00025 -0.00034 0.00032 -0.00009 0.00057</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="205">2.81360 2.83508 2.73657 1.91548 2.79778 1.87681 2.76800 1.88476 2.36951 2.75715 2.64671 2.73183 2.66867 2.63153 1.92555 2.61592 2.51727 2.76485 2.62506 2.78842 2.48494 1.95504 2.98637 2.08697 2.94339 2.08057 2.91042 2.07442 2.92038 2.09252 2.09745 2.08001 2.63015 2.72132 2.06569 2.07976 2.08754 2.08776 1.88905 1.93171 1.89629 1.85911 2.25605 2.10582 1.90100 1.92905 2.17137 2.18267 2.00159 2.14648 2.04295 2.09367 2.03500 1.93237 1.85608 1.86172 2.03174 1.82386 1.95255 2.02034 1.95436 1.84134 1.79445 1.92851 1.92637 1.96377 1.93557 1.83258 1.80068 1.93479 2.00077 1.78823 1.88542 1.90904 1.99954 1.91727 1.95527 1.95137 1.95362 1.83959 1.89118 1.93577 1.89164 2.22636 1.88873 2.16786 2.21115 2.24988 1.82215 1.88365 2.25472 2.14478 2.23123 1.92387 2.12808 2.18152 2.06964 2.03197 1.91128 1.92748 1.92875 1.89647 1.89641 1.90287 -1.99832 0.22413 2.31055 -0.59237 -2.70958 1.44114 0.80591 -1.24318 2.94388 -1.11901 0.88781 3.05814 -1.11415 1.01145 3.06427 1.10849 -1.01358 3.10675 -1.79277 2.36834 0.20549 0.22895 -2.93557 -3.13083 -0.01216 -0.17809 2.96369 -3.12362 0.01817 3.12396 -0.01783 -0.00353 3.13786 0.01104 -3.13964 3.13842 -0.01226 3.13256 0.01731 -0.00220 -3.13178 -3.12545 0.02092 0.00155 -3.13526 -0.01798 3.11183 3.13862 -0.01476 -3.14030 1.05512 -1.05183 -0.01283 -2.10060 2.07564 0.00227 3.13858 -1.90714 0.22919 2.28495 0.25474 2.39107 -1.83636 2.34982 -1.79703 0.25873 -2.59784 1.59830 -0.55161 1.50516 -0.58188 -2.73179 -0.55210 -2.63915 1.49413 -1.38282 0.65413 2.87278 0.72357 2.76052 -1.30401 2.82904 -1.41720 0.80146 2.61977 0.45863 -1.61566 0.63943 -1.52172 2.68718 -1.55962 2.56242 0.48813 0.00093 -3.13228 3.12054 -0.01267 -3.13789 0.00815 -0.00659 3.13945</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">0.000167 0.000019 0.009407 0.001773</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.922529e-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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 18 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">11 14 12 28 13 29 15 31 17 11 16 17 17 18 30 16 20 19 20 21 19 36 12 22 13 23 14 24 15 25 26 27 18 19 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4889 1.5003 1.4482 1.0136 1.4808 0.9932 1.4648 0.9975 1.2539 1.4589 1.4006 1.4456 1.4122 1.3925 1.019 1.3843 1.3321 1.4631 1.3891 1.4756 1.315 1.0346 1.5802 1.1044 1.5574 1.101 1.5401 1.0977 1.5455 1.1073 1.1099 1.1007 1.3918 1.4401 1.0931 1.1006 1.1047 1.1048</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">11 12 13 15 11 11 16 17 17 18 16 19 19 20 19 1 1 1 6 6 12 2 2 2 11 11 13 3 3 3 12 12 14 1 1 1 13 13 15 4 4 4 14 14 26 6 6 8 5 5 6 7 7 16 9 9 10 8 8 9 9 9 9 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 2 3 4 6 6 6 7 7 7 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">14 28 29 31 16 17 17 18 30 30 20 20 21 21 36 6 12 22 12 22 22 11 13 23 13 23 23 12 14 24 14 24 24 13 15 25 15 25 25 14 26 27 26 27 27 8 18 18 6 7 7 16 19 19 10 18 18 9 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">108.2359 110.7053 108.6586 106.5149 129.2477 120.6659 108.9215 110.5264 124.408 125.0602 114.6818 122.9864 117.0512 119.9571 116.5976 110.7111 106.3438 106.6805 116.4153 104.5008 111.8626 115.7652 111.9591 105.5006 102.8005 110.5056 110.3874 112.5099 110.9005 104.9824 103.1636 110.8694 114.6525 102.4529 108.032 109.3711 114.5657 109.8541 112.0329 111.82 111.936 105.3975 108.3364 110.9078 108.3948 127.5579 108.2143 124.2144 126.6914 128.9093 104.3993 107.9268 129.1875 122.8836 127.8417 110.2288 121.9291 124.99 118.5859 116.4208 109.5094 110.4372 110.5073 108.6613 108.6551 109.0262</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">14 14 14 11 11 11 28 28 28 29 29 29 31 31 31 16 16 16 17 17 17 11 11 17 17 11 11 16 16 18 18 30 30 17 17 30 30 20 20 16 16 20 20 21 21 19 19 21 21 19 19 19 20 20 20 36 36 1 1 1 6 6 6 22 22 22 2 2 2 11 11 11 23 23 23 3 3 3 12 12 12 24 24 24 1 1 1 13 13 13 25 25 25 6 6 8 8 7 7 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">11 11 11 14 14 14 12 12 12 13 13 13 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 16 16 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">6 12 22 13 15 25 11 13 23 12 14 24 14 26 27 1 12 22 1 12 22 8 18 8 18 5 7 5 7 5 6 5 6 16 19 16 19 6 18 9 32 10 18 10 18 8 32 8 32 33 34 35 33 34 35 9 18 2 13 23 2 13 23 2 13 23 3 14 24 3 14 24 3 14 24 1 15 25 1 15 25 1 15 25 4 26 27 4 26 27 4 26 27 7 19 7 19 9 10 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">-114.5907 12.7472 132.2839 -33.8982 -155.2059 82.6098 46.0631 -71.3155 168.5775 -64.0585 50.9107 175.2714 -63.7521 58.0216 175.6521 63.4573 -58.1252 177.9608 -102.7654 135.6521 11.7381 13.1039 -168.1944 -179.4024 -0.7006 -10.1899 169.8161 -178.9474 1.0585 178.9589 -1.0472 -0.2234 179.7705 0.6568 -179.8765 179.8325 -0.7007 179.4776 0.9689 -0.1139 -179.4329 -179.0495 1.1839 0.1159 -179.6507 -1.0232 178.3091 179.8348 -0.833 -179.9078 60.4691 -60.2491 -0.7159 -120.339 118.9429 0.1137 179.8557 -109.1344 13.2414 131.0413 14.7267 137.1026 -105.0975 134.7639 -102.8603 14.9396 -148.9483 91.4801 -31.7232 86.1452 -33.4263 -156.6297 -31.7381 -151.3096 85.487 -79.1847 37.527 164.6551 41.491 158.2026 -74.6693 162.1468 -81.1415 45.9865 149.9752 26.153 -92.6948 36.5125 -87.3097 153.8425 -89.4912 146.6865 27.8387 0.0406 -179.4672 178.7961 -0.7118 -179.7682 0.449 -0.3724</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.961974"
                                 y3="0.455605"
                                 z3="-1.159823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.344451"
                                 y3="1.026445"
                                 z3="2.334246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.941919"
                                 y3="-0.812776"
                                 z3="1.275559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.000385"
                                 y3="-2.557789"
                                 z3="-0.888479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.320914"
                                 y3="3.454831"
                                 z3="-1.180174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.005017"
                                 y3="1.334232"
                                 z3="-0.160629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.104889"
                                 y3="1.946402"
                                 z3="-0.832536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.593155"
                                 y3="-0.950688"
                                 z3="0.738717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.942804"
                                 y3="-1.487155"
                                 z3="0.500595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.502928"
                                 y3="0.119255"
                                 z3="-0.523877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.479577"
                                 y3="1.345938"
                                 z3="-0.149663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.141791"
                                 y3="0.877241"
                                 z3="1.186606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.579707"
                                 y3="-0.591261"
                                 z3="0.920348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.314226"
                                 y3="-0.839269"
                                 z3="-0.585075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.526971"
                                 y3="-1.313141"
                                 z3="-1.3993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.878273"
                                 y3="0.270104"
                                 z3="0.122925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.764326"
                                 y3="2.39559"
                                 z3="-0.80522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.167513"
                                 y3="0.643899"
                                 z3="-0.283443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.325275"
                                 y3="-0.220574"
                                 z3="-0.135276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.627852"
                                 y3="-1.768124"
                                 z3="0.895239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.990564"
                                 y3="-2.509728"
                                 z3="0.724874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.812895"
                                 y3="2.362972"
                                 z3="-0.490954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.019049"
                                 y3="1.52785"
                                 z3="1.425283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.039668"
                                 y3="-1.314977"
                                 z3="1.574454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.43779"
                                 y3="-1.50757"
                                 z3="-0.733797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.339071"
                                 y3="-0.565936"
                                 z3="-1.406616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.242076"
                                 y3="-1.546509"
                                 z3="-2.444497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.549028"
                                 y3="0.440666"
                                 z3="2.309307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.533862"
                                 y3="-0.136871"
                                 z3="0.877785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.895215"
                                 y3="2.424619"
                                 z3="-1.243246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.294822"
                                 y3="-2.445519"
                                 z3="0.055099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.439574"
                                 y3="-2.745244"
                                 z3="1.375077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.582541"
                                 y3="-3.414958"
                                 z3="1.205742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.443849"
                                 y3="-2.823211"
                                 z3="-0.23408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.786174"
                                 y3="-2.116791"
                                 z3="1.384945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.306532"
                                 y3="-0.483958"
                                 z3="-0.422116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C11H15N5O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.14819999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N5O5/c1-15-3-13-9-5(8(15)12)14-11(20)16(9)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,12,14,17-19H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,20,14,18,13,12,19,16,11,17,10,8,7,9,6,4,3,2,5,1/CRV:3.3,5.3,8.3,9.3,11.3,12.2,13.2,20.1/rA:36OOOOO1NNN2NN2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s4s14;s6s8;s5s6s7;s7s16;s9s10s18;s8s9;s9;s11;s12;s13;s14;s15;s15;s2;s3;s7;s4;s20;s21;s21;s21;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 3.593844 0.000000 3.385271 3.354160 0.000000 3.648190 5.503333 2.780566 0.000000 3.769264 4.584937 6.512668 7.410149 0.000000 2.366443 2.848371 4.708660 5.624994 2.375425 0.000000 4.343842 4.772083 6.972877 7.587176 2.361943 2.297371 0.000000 3.480057 3.195166 4.568820 5.131389 4.812988 2.527349 3.625921 0.000000 5.530656 5.297265 6.960946 7.161261 5.841448 4.133653 3.777387 2.421848 0.000000 6.504807 6.571431 8.684589 8.922210 5.389437 4.682914 3.030566 4.245615 2.462536 0.000000 1.430323 2.508015 3.571335 4.705253 2.958234 1.474647 3.698009 3.218684 5.292136 6.118427 0.000000 2.390782 1.405379 2.470735 4.422644 4.279081 2.567038 4.822274 3.319918 5.649255 6.903085 1.563272 0.000000 2.409281 2.478293 1.425084 3.026122 5.403393 3.391911 5.608723 3.198317 5.610432 7.263218 2.471427 1.555366 0.000000 1.459834 3.597748 2.472255 2.426623 5.073204 3.199485 5.229701 3.196514 5.406921 6.884483 2.379360 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4801599 0.2161266 0.1783006</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">36  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 cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="240">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.6123 -131.9289 -132.9924</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">26.4604 -3.6095 -5.0737</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.8989 -8.4177 -9.4812 26.4604 -3.6095 -5.0737</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-49.5504 -48.1533 -32.6818 -76.3668 -0.5015 23.2234 -32.9017 -15.8720 31.0921 1.9239</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4737.3210 -2175.6035 -893.6939 607.6766 -7.4618 258.9019 100.7500 -66.2943 112.9335 -1160.4844 -1091.8886 -499.3691 -48.0177 49.7471 32.5088</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.919461"
                                 y3="0.143831"
                                 z3="-1.047914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="1.109766"
                                 y3="0.041929"
                                 z3="2.299969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.424002"
                                 y3="0.297141"
                                 z3="0.602554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.678873"
                                 y3="-2.287545"
                                 z3="-0.555698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.129263"
                                 y3="3.389297"
                                 z3="-1.066109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.040952"
                                 y3="1.189481"
                                 z3="-0.075667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.044436"
                                 y3="1.961494"
                                 z3="-0.775349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-0.811162"
                                 y3="-1.03882"
                                 z3="0.750782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.17996"
                                 y3="-1.387957"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-4.609182"
                                 y3="0.38857"
                                 z3="-0.57027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="1.095041"
                                 z3="-0.02006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.036265"
                                 y3="0.633675"
                                 z3="1.357217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="3.140956"
                                 y3="-0.37197"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.53925"
                                 y3="-1.02537"
                                 z3="-0.341098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.576688"
                                 y3="-1.664164"
                                 z3="-1.292032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.002975"
                                 y3="0.200127"
                                 z3="0.163913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a17"
                                 x3="-0.682813"
                                 y3="2.327383"
                                 z3="-0.69446">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-2.236406"
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                                 z3="-0.267755">
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                                 id="a19"
                                 x3="-3.452987"
                                 y3="-0.083754"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.913764"
                                 y3="-1.777801"
                                 z3="0.863127">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a21"
                                 x3="-4.326957"
                                 y3="-2.299459"
                                 z3="0.621256">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="1.767628"
                                 y3="2.098644"
                                 z3="-0.315604">
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                              </property>
                           </atom>
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                                 id="a23"
                                 x3="2.485037"
                                 y3="1.490122"
                                 z3="1.883823">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="3.377647"
                                 y3="-1.072648"
                                 z3="1.728205">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="1.746134"
                                 y3="-1.741284"
                                 z3="-0.050325">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="3.936132"
                                 y3="-0.882069"
                                 z3="-1.992762">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="3.122526"
                                 y3="-2.475778"
                                 z3="-1.880696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="0.515533"
                                 y3="-0.63807"
                                 z3="1.839674">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.288474"
                                 y3="0.891859"
                                 z3="-0.181223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.77741"
                                 y3="2.552781"
                                 z3="-1.164453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.14772"
                                 y3="-1.552483"
                                 z3="-0.071136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.836881"
                                 y3="-2.764895"
                                 z3="1.326423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.9838"
                                 y3="-3.23692"
                                 z3="1.084555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.785594"
                                 y3="-2.535185"
                                 z3="-0.355678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.089476"
                                 y3="-1.840276"
                                 z3="1.275695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.430035"
                                 y3="-0.230405"
                                 z3="-0.454523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C11H15N5O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.14819999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N5O5/c1-15-3-13-9-5(8(15)12)14-11(20)16(9)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,12,14,17-19H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,20,14,18,13,12,19,16,11,17,10,8,7,9,6,4,3,2,5,1/CRV:3.3,5.3,8.3,9.3,11.3,12.2,13.2,20.1/rA:36OOOOO1NNN2NN2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s4s14;s6s8;s5s6s7;s7s16;s9s10s18;s8s9;s9;s11;s12;s13;s14;s15;s15;s2;s3;s7;s4;s20;s21;s21;s21;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 3.445912 0.000000 3.003378 3.732360 0.000000 3.710556 5.130283 2.843784 0.000000 3.838053 4.906175 5.751356 7.456892 0.000000 2.425256 2.878311 4.603485 5.881912 2.414118 0.000000 4.369287 4.805341 6.819779 7.956473 2.406460 2.258209 0.000000 3.477107 2.694060 5.404970 5.779851 4.834697 2.498313 3.584958 0.000000 5.529976 4.887282 7.790024 7.973257 5.866324 4.094891 3.741472 2.413778 0.000000 6.550666 6.408183 9.109462 9.665908 5.414785 4.664206 3.015637 4.267035 2.496084 0.000000 1.488931 2.565941 3.175727 4.731712 2.956191 1.458935 3.644314 3.177780 5.242631 6.089243 0.000000 2.457284 1.448221 2.526670 4.379058 4.260924 2.583972 4.791979 3.357505 5.668095 6.923674 1.580233 0.000000 2.370455 2.491906 1.480812 2.864176 5.364163 3.680773 5.932744 4.011428 6.419390 7.928120 2.452160 1.557382 0.000000 1.500253 3.187128 2.488333 2.493417 5.209212 3.410786 5.488179 3.523867 5.784419 7.290530 2.421922 2.426870 1.540076 0.000000 2.464720 4.679629 2.855541 1.464788 6.270773 4.765518 6.708905 4.880304 6.981939 8.470132 3.729470 3.830338 2.596060 1.545513 0.000000 3.164226 3.008561 5.445539 6.244177 3.528049 1.400610 2.251504 1.384268 2.709344 3.685006 2.583759 3.293770 4.250485 3.782094 5.154481 0.000000 3.415356 4.171720 5.646565 7.075627 1.253874 1.445583 1.412245 3.665586 4.619407 4.380730 2.523792 3.804131 4.950209 4.663422 5.867955 2.316145 0.000000 4.262202 4.265682 6.727879 7.530263 3.524585 2.262173 1.392512 2.453552 2.381515 2.409560 3.682231 4.571468 5.605748 5.071234 6.350748 1.391792 2.304916 0.000000 5.450267 5.184627 7.922866 8.434532 4.892068 3.642806 2.558733 2.952769 1.463111 1.314966 5.009495 5.739781 6.687351 6.068506 7.293704 2.487435 3.711377 1.440084 0.000000 4.694503 3.810205 6.673871 6.762822 5.797008 3.632289 4.084606 1.332083 1.389128 3.743404 4.484008 4.654253 5.246852 4.673932 5.899380 2.287058 4.560028 2.723831 2.506683 0.000000 6.911840 6.152897 9.128087 9.082419 7.268410 5.570300 5.031513 3.737219 1.475582 2.953792 6.700068 7.045248 7.718317 7.049414 8.156708 4.184012 6.034780 3.745989 2.506342 2.480752 0.000000 2.092994 3.391767 3.338376 5.269881 2.413968 2.038408 3.842136 4.198930 6.100347 6.607036 1.104408 2.239783 3.083718 3.217998 4.287754 3.392719 2.490083 4.248499 5.660588 5.474384 7.573968 0.000000 3.275280 2.040052 2.612363 5.003493 4.375332 3.211014 5.273473 4.306304 6.514938 7.587091 2.219972 1.101005 2.198256 3.358706 4.607307 4.097366 4.169392 5.251582 6.473776 5.574100 7.896725 2.392166 0.000000 3.363475 2.590845 2.058707 2.895751 6.325786 4.478616 6.698715 4.301467 6.689324 8.438459 3.407603 2.201926 1.097725 2.233195 3.084046 4.822532 5.823818 6.210475 7.155172 5.407830 7.879805 4.102001 2.718227 0.000000 2.139833 3.018061 3.428178 3.025684 5.556239 3.432740 5.348331 2.770377 4.963572 6.722846 2.855881 2.775928 2.180894 1.107301 2.213304 3.372324 4.782127 4.665411 5.458026 3.772344 6.135553 3.849140 3.837823 2.504411 0.000000 2.451973 5.222035 2.892096 2.142938 5.969145 4.876861 6.733137 5.485289 7.539205 8.755592 3.763292 4.138760 3.059300 2.167904 1.109907 5.497014 5.772419 6.596443 7.655036 6.571127 8.781840 4.049681 4.770836 3.767469 3.050804 0.000000 3.000541 5.279016 3.943279 2.052625 6.755501 5.167190 6.899904 4.946052 6.805563 8.348714 4.374043 4.618738 3.500507 2.194142 1.100685 5.325472 6.241644 6.424396 7.205822 5.777538 7.860385 5.021016 5.505121 3.880468 2.405036 1.792881 0.000000 3.304625 1.013599 4.204904 5.078580 5.007895 2.705207 4.488821 1.762499 4.020302 5.755391 2.696159 2.040276 2.795523 3.000199 4.497902 2.411766 4.080659 3.708006 4.477785 2.855541 5.262553 3.701697 2.900016 2.897064 2.510688 5.142722 4.900483 0.000000 2.631145 4.121029 0.993158 3.225097 5.151371 4.340928 6.450028 5.531947 7.833760 8.920367 2.886288 2.739690 2.029826 2.600213 2.876419 5.347620 5.199792 6.528922 7.802727 6.832679 9.222480 2.798045 2.806193 2.887007 3.662522 2.559812 3.948243 4.545304 0.000000 5.279888 5.780721 7.750520 8.910415 2.778869 3.245342 1.018957 4.520382 4.275896 2.896939 4.582728 5.763094 6.921975 6.461265 7.627153 3.232361 2.158479 2.146511 2.901541 4.859106 5.397600 4.645875 6.173701 7.706876 6.335828 7.586562 7.785156 5.481768 7.324761 0.000000 3.775346 4.946651 2.097316 0.997464 7.297789 5.868621 8.035613 6.037191 8.345310 9.960621 4.577521 4.062097 2.529261 2.674854 1.992787 6.399839 7.031146 7.716467 8.725654 7.126582 9.529265 4.981517 4.491012 2.569247 3.406886 2.368554 2.868518 5.093575 2.593305 8.992009 0.000000 5.311145 4.184349 7.007047 6.798918 6.820135 4.563804 5.176802 2.088731 2.115635 4.607325 5.222972 5.152910 5.538281 4.995707 6.113480 3.292140 5.598852 3.816017 3.465023 1.093119 2.629519 6.272379 6.090553 5.496947 3.972556 6.920238 5.913114 3.212579 7.291420 5.946994 7.225494 0.000000 7.129193 6.178389 9.133074 8.867561 7.961756 6.040297 5.851827 3.874104 2.115009 4.034071 7.008623 7.162195 7.681025 7.033749 8.079772 4.641787 6.709909 4.496352 3.430786 2.542264 1.100561 7.969166 8.051683 7.699951 6.029678 8.817058 7.737695 5.250545 9.331641 6.327247 9.357222 2.211463 0.000000 7.253557 6.960550 9.682817 9.469819 7.568727 6.038475 5.283010 4.388563 2.129793 2.936923 7.191970 7.714496 8.314412 7.478844 8.459504 4.696820 6.371198 4.103363 2.797158 3.210378 1.104679 8.026126 8.607006 8.551029 6.586880 9.026702 8.054041 6.043225 9.701226 5.529405 9.985860 3.402520 1.791529 0.000000 7.645981 6.559149 9.773839 9.948602 7.578667 6.040960 5.285121 4.384272 2.130758 2.933603 7.251790 7.543425 8.368069 7.840634 9.040278 4.700935 6.377270 4.107237 2.796679 3.203008 1.104796 8.066424 8.296663 8.513882 6.963741 9.646894 8.820637 5.760165 9.875885 5.531629 10.329422 3.381844 1.791554 1.799061 0.000000 7.382902 7.101436 9.924604 10.316592 6.447826 5.585859 4.045939 4.841517 2.685654 1.034565 6.984588 7.731408 8.681188 8.009640 9.158501 4.490733 5.397774 3.325854 2.004405 4.061379 2.579742 7.566380 8.430684 9.113118 7.344625 9.513985 8.956671 6.385867 9.786909 3.909801 10.666948 4.744066 3.674165 2.395222 2.387744 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5440647 0.1950404 0.1648001</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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 12246 NPrTT= 63321 LenC2= 10723 LenP2D= 34535.</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= 240 RedAO= T EigKep= 1.34D-03 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 230 231 231 231 231 MxSgAt= 36 MxSgA2= 36.</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">-1076.29092195385</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.25334379763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.037578156219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.42468084057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171337042941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.87716729985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.547513540714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.47315458236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.595987282506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.57675166119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103597078833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.65032398127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073572320081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.69805125028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047727269003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.69988538113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001834130852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.70040884726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000523466131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.70043563823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026790973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.70044833845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012700218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.70028154452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000166793927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.70027995824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001586282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.70028230672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002348478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.70028253830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000231577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.70028265201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.70028265806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.70028265844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.70028265847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.70028265850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1076.70028266</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.072453124457e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.140013118662e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.180253652848e+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">Keep J ints in memory in canonical form, NReq=425390602.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194302 IEndB=      194302 NGot=   939524096 MDV=   521132135</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132135 LenY=   521074094</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  28920 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.84222046e+00 -1.71077274e+00 8.44233706e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 8 8 8 7 7 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007280134 0.008267085 -0.017511870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016194145 0.008641356 0.026382549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029431996 -0.010201234 0.012718362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009803648 -0.028848211 0.007612604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024564470 0.058238340 -0.023590498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014518612 0.000315822 0.003034303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009640517 -0.029940483 0.011913913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005459137 0.010950331 -0.001125633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009719265 -0.009249785 0.005058472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011634630 0.024952817 -0.013337463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003836116 0.016848090 -0.009188744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003022384 0.002515418 -0.005300523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011889646 -0.007720513 -0.001979849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006770732 -0.007768255 -0.010114079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004277161 -0.005290678 -0.003489493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007890544 -0.001709185 0.000676729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015713080 -0.045172918 0.023871651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002142211 0.005051120 -0.002190742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021884430 -0.009098085 0.009054413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004301780 -0.001254653 0.000288137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004108323 0.001743812 -0.001564212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010715945 -0.007664007 0.009312737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002805127 -0.006629706 -0.008124917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001072456 0.009416617 -0.008009632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007265163 -0.002325014 0.003121482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000956931 0.009124319 -0.001475516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001573867 0.007303033 0.003297360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001218429 -0.003616179 -0.002034443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003698436 0.004944004 -0.002193283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003991775 0.005681313 -0.002783187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001097431 0.003375663 -0.001051753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003817689 0.005629260 -0.003082637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004276291 0.003528236 -0.000619568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000030807 0.001710886 -0.000106162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000075611 0.001286736 -0.001155247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009848466 -0.013035353 0.003686740</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058238340</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012388406</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">-1076.72463035007</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72466179105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031440974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72465931207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002478971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72466283517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003523099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72466288253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72466292845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72466293061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72466293087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72466293088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72466293085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-1076.72466293</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.072031661060e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.108826945344e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.164758295973e+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">Keep J ints in memory in canonical form, NReq=425390602.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194302 IEndB=      194302 NGot=   939524096 MDV=   521132135</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132135 LenY=   521074094</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  28920 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="240">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="240">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="240">-18.784913 -18.784017 -18.755091 -18.752900 -18.749946 -14.102950 -14.073822 -14.068822 -14.049817 -13.996634 -10.047257 -10.019401 -10.017835 -10.006123 -10.004894 -9.979931 -9.977759 -9.969236 -9.965497 -9.960208 -9.945970 -1.001508 -0.971653 -0.964464 -0.943286 -0.928180 -0.925923 -0.916987 -0.891297 -0.856305 -0.831466 -0.733931 -0.713903 -0.707994 -0.693990 -0.646068 -0.634981 -0.616929 -0.597538 -0.556319 -0.542838 -0.540129 -0.523256 -0.514863 -0.488409 -0.482783 -0.477258 -0.465177 -0.456788 -0.450130 -0.442104 -0.435293 -0.424953 -0.417647 -0.410849 -0.408592 -0.391324 -0.382884 -0.378200 -0.369646 -0.363398 -0.350362 -0.343807 -0.323667 -0.319038 -0.307288 -0.294738 -0.283602 -0.281941 -0.260106 -0.254938 -0.251640 -0.243657 -0.240463 -0.231383 -0.215886 -0.214259 -0.193027 -0.092306 -0.062564 -0.017057 0.006604 0.028264 0.033029 0.039121 0.048830 0.057841 0.061251 0.066232 0.082422 0.088805 0.090549 0.098705 0.104330 0.108863 0.113968 0.120112 0.122749 0.139011 0.143325 0.146528 0.152184 0.158130 0.161032 0.165725 0.175623 0.185790 0.187121 0.190668 0.206839 0.214562 0.221209 0.225418 0.232615 0.235689 0.241446 0.247166 0.255554 0.265460 0.268419 0.276570 0.285493 0.288473 0.296864 0.299836 0.312960 0.320265 0.327267 0.333607 0.338078 0.347178 0.350551 0.353433 0.359832 0.368544 0.378914 0.386255 0.393410 0.398712 0.412853 0.421896 0.425279 0.434884 0.437388 0.456325 0.461348 0.468691 0.479376 0.488775 0.494105 0.523643 0.524816 0.548809 0.561873 0.574025 0.586968 0.595591 0.601722 0.629572 0.638118 0.650066 0.667602 0.685850 0.696295 0.721034 0.734476 0.752184 0.757440 0.780358 0.790322 0.801382 0.805534 0.822302 0.836435 0.839861 0.852236 0.858279 0.866297 0.887174 0.903732 0.909126 0.924090 0.937377 0.943130 0.956187 0.962612 0.973679 0.994936 1.019369 1.023300 1.028260 1.030498 1.037163 1.057573 1.072312 1.084392 1.099729 1.105983 1.111491 1.125194 1.135952 1.161332 1.198031 1.206370 1.214980 1.256404 1.263006 1.274774 1.357152 1.385265 1.431685 1.450930 1.521406 1.561883 1.640754 1.669507 1.722672 1.769177 1.865453 22.303087 22.391011 22.419600 22.449287 22.501015 22.526370 22.556514 22.584019 22.610439 22.643919 22.701006 31.426417 31.465085 31.497155 31.513847 31.546196 41.485403 41.510332 41.528778 41.536335 41.579092</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="240">29.118303 29.117205 29.117575 29.117136 29.118754 22.046263 22.043920 22.044093 22.045387 22.047622 15.958110 15.956333 15.956772 15.959368 15.953251 15.957083 15.951505 15.958569 15.958020 15.957521 15.959055 2.014475 2.272899 1.967797 2.543995 2.347839 2.491784 2.576860 2.035230 2.120178 2.026689 1.862596 1.608329 1.915513 1.754829 1.681213 1.698166 1.795804 1.577526 1.737994 1.681029 1.654705 1.688297 1.509039 1.564701 1.418000 1.525409 1.146418 1.551357 1.298595 1.472067 1.416525 1.547593 1.725645 1.446504 1.488643 1.392834 1.524278 2.153771 1.885421 1.436323 1.490699 1.484699 2.049413 1.674065 1.910358 2.055821 1.894527 2.125452 2.156469 2.304194 2.106476 2.273002 1.843583 2.315264 2.316288 2.242807 1.874000 1.839226 1.963696 2.341026 1.772151 1.605792 2.030315 1.412530 1.799106 2.032628 1.765943 1.584721 2.085306 1.802079 1.589318 1.769622 1.835357 1.780537 1.686881 0.948932 1.982136 1.702921 1.777676 1.682749 1.846121 2.099191 1.787893 2.249789 1.689955 1.936619 1.868517 1.668547 1.470550 2.088981 1.692188 1.759688 1.791764 1.526895 1.716955 2.037326 1.786044 1.844763 1.685551 1.650820 2.205625 1.675964 1.794222 1.907299 1.417311 1.479928 1.823531 2.320105 2.126462 1.863389 2.521450 2.398483 2.310828 1.754109 2.141136 1.887947 1.881182 2.072701 2.554944 1.602436 1.812138 2.174376 1.944452 2.080100 2.077248 2.021198 2.151769 2.158857 3.232817 3.024984 2.102160 2.122001 2.663527 2.296739 2.460525 2.319563 2.377701 2.380113 2.408858 2.482900 2.208865 2.399283 2.317588 2.392606 2.373092 2.712503 2.616708 2.761735 2.809692 2.633355 2.775451 2.968942 2.869428 2.894631 2.838607 2.656232 2.734587 2.737001 2.609484 2.798899 2.744876 2.733413 2.823858 2.809085 2.892681 2.815736 3.029880 2.821695 2.709065 2.916541 2.798393 2.906174 2.800868 2.902028 2.850065 2.824682 2.773188 2.754553 2.849593 2.839610 2.802513 2.991220 2.880113 3.036352 3.020660 3.180434 3.013916 3.737568 3.625591 3.937851 3.956990 3.733092 4.199274 4.917172 5.077168 4.923089 5.037021 5.109092 57.403225 57.403590 57.412221 57.395679 57.394634 57.412074 57.399473 57.401719 57.387266 57.374781 57.398494 80.073027 80.071785 80.070793 80.070292 80.070134 105.850670 105.848305 105.844427 105.844943 105.843235</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.072031661060D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8438.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T17:50:49.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O O N N N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.231532 -0.413106 -0.441892 -0.438700 -0.193811 -0.236237 -0.428216 -0.075103 -0.149687 -0.363155 -0.107365 -0.181477 -0.191406 -0.025995 -0.424556 0.156734 0.166684 0.141831 0.126003 -0.237794 -0.626814 0.264602 0.255048 0.288341 0.263557 0.180863 0.240620 0.365913 0.344535 0.353060 0.369214 0.246648 0.237219 0.257006 0.255424 0.253542</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-14.10295 -14.07382 -14.06882 -14.04982 -13.99663 -10.04726 -10.01940 -10.01784 -10.00612 -10.00489 -9.97993 -9.97776 -9.96924 -9.96550 -9.96021 -9.94597 -1.00151 -0.97165 -0.96446 -0.94329 -0.92818 -0.92592 -0.91699 -0.89130 -0.85631 -0.83147 -0.73393 -0.71390 -0.70799 -0.69399 -0.64607 -0.63498 -0.61693 -0.59754 -0.55632 -0.54284 -0.54013 -0.52326 -0.51486 -0.48841 -0.48278 -0.47726 -0.46518 -0.45679 -0.45013 -0.44210 -0.43529 -0.42495 -0.41765 -0.41085 -0.40859 -0.39132 -0.38288 -0.37820 -0.36965 -0.36340 -0.35036 -0.34381 -0.32367 -0.31904 -0.30729 -0.29474 -0.28360 -0.28194 -0.26011 -0.25494 -0.25164 -0.24366 -0.24046 -0.23138 -0.21589 -0.21426 -0.19303</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.09231 -0.06256 -0.01706 0.00660 0.02826 0.03303 0.03912 0.04883 0.05784 0.06125 0.06623 0.08242 0.08880 0.09055 0.09870 0.10433 0.10886 0.11397 0.12011 0.12275 0.13901 0.14333 0.14653 0.15218 0.15813 0.16103 0.16573 0.17562 0.18579 0.18712 0.19067 0.20684 0.21456 0.22121 0.22542 0.23261 0.23569 0.24145 0.24717 0.25555 0.26546 0.26842 0.27657 0.28549 0.28847 0.29686 0.29984 0.31296 0.32026 0.32727 0.33361 0.33808 0.34718 0.35055 0.35343 0.35983 0.36854 0.37891 0.38625 0.39341 0.39871 0.41285 0.42190 0.42528 0.43488 0.43739 0.45633 0.46135 0.46869 0.47938 0.48878 0.49411 0.52364 0.52482 0.54881 0.56187 0.57402 0.58697 0.59559 0.60172 0.62957 0.63812 0.65007 0.66760 0.68585 0.69629 0.72103 0.73448 0.75218 0.75744 0.78036 0.79032 0.80138 0.80553 0.82230 0.83644 0.83986 0.85224 0.85828 0.86630 0.88717 0.90373 0.90913 0.92409 0.93738 0.94313 0.95619 0.96261 0.97368 0.99494 1.01937 1.02330 1.02826 1.03050 1.03716 1.05757 1.07231 1.08439 1.09973 1.10598 1.11149 1.12519 1.13595 1.16133 1.19803 1.20637 1.21498 1.25640 1.26301 1.27477 1.35715 1.38527 1.43169 1.45093 1.52141 1.56188 1.64075 1.66951 1.72267 1.76918 1.86545 22.30309 22.39101 22.41960 22.44929 22.50101 22.52637 22.55651 22.58402 22.61044 22.64392 22.70101 31.42642 31.46509 31.49716 31.51385 31.54620 41.48540 41.51033 41.52878 41.53634 41.57909</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="240">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="240">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="240">-18.78491 -18.78402 -18.75509 -18.75290 -18.74995 -14.10295 -14.07382 -14.06882 -14.04982 -13.99663 -10.04726 -10.01940 -10.01784 -10.00612 -10.00489 -9.97993 -9.97776 -9.96924 -9.96550 -9.96021 -9.94597 -1.00151 -0.97165 -0.96446 -0.94329 -0.92818 -0.92592 -0.91699 -0.89130 -0.85631 -0.83147 -0.73393 -0.71390 -0.70799 -0.69399 -0.64607 -0.63498 -0.61693 -0.59754 -0.55632 -0.54284 -0.54013 -0.52326 -0.51486 -0.48841 -0.48278 -0.47726 -0.46518 -0.45679 -0.45013 -0.44210 -0.43529 -0.42495 -0.41765 -0.41085 -0.40859 -0.39132 -0.38288 -0.37820 -0.36965 -0.36340 -0.35036 -0.34381 -0.32367 -0.31904 -0.30729 -0.29474 -0.28360 -0.28194 -0.26011 -0.25494 -0.25164 -0.24366 -0.24046 -0.23138 -0.21589 -0.21426 -0.19303 -0.09231 -0.06256 -0.01706 0.00660 0.02826 0.03303 0.03912 0.04883 0.05784 0.06125 0.06623 0.08242 0.08880 0.09055 0.09870 0.10433 0.10886 0.11397 0.12011 0.12275 0.13901 0.14333 0.14653 0.15218 0.15813 0.16103 0.16573 0.17562 0.18579 0.18712 0.19067 0.20684 0.21456 0.22121 0.22542 0.23261 0.23569 0.24145 0.24717 0.25555 0.26546 0.26842 0.27657 0.28549 0.28847 0.29686 0.29984 0.31296 0.32026 0.32727 0.33361 0.33808 0.34718 0.35055 0.35343 0.35983 0.36854 0.37891 0.38625 0.39341 0.39871 0.41285 0.42190 0.42528 0.43488 0.43739 0.45633 0.46135 0.46869 0.47938 0.48878 0.49411 0.52364 0.52482 0.54881 0.56187 0.57402 0.58697 0.59559 0.60172 0.62957 0.63812 0.65007 0.66760 0.68585 0.69629 0.72103 0.73448 0.75218 0.75744 0.78036 0.79032 0.80138 0.80553 0.82230 0.83644 0.83986 0.85224 0.85828 0.86630 0.88717 0.90373 0.90913 0.92409 0.93738 0.94313 0.95619 0.96261 0.97368 0.99494 1.01937 1.02330 1.02826 1.03050 1.03716 1.05757 1.07231 1.08439 1.09973 1.10598 1.11149 1.12519 1.13595 1.16133 1.19803 1.20637 1.21498 1.25640 1.26301 1.27477 1.35715 1.38527 1.43169 1.45093 1.52141 1.56188 1.64075 1.66951 1.72267 1.76918 1.86545 22.30309 22.39101 22.41960 22.44929 22.50101 22.52637 22.55651 22.58402 22.61044 22.64392 22.70101 31.42642 31.46509 31.49716 31.51385 31.54620 41.48540 41.51033 41.52878 41.53634 41.57909</array>
                        <matrix cols="240"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  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 cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="240">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="240">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="240">1.13247 0.85923 0.95089 0.92373 1.25783 1.01710 1.11092 0.42307 0.21875 0.36643 1.13231 0.85946 0.94236 0.91031 1.13675 1.18036 1.13168 0.36131 0.36325 0.41809 1.13236 0.85945 0.94517 0.91689 1.08510 1.18373 1.16511 0.38903 0.40138 0.37534 1.13236 0.85949 0.94731 0.90536 1.09440 1.14070 1.20127 0.33850 0.39694 0.42102 1.13252 0.85918 0.97540 0.84974 1.22414 1.06004 1.09730 0.38260 0.26993 0.38105 1.15918 0.83097 0.82311 0.72143 0.97035 0.98910 1.13258 0.08463 0.12875 0.38324 1.15910 0.83113 0.82414 0.74571 0.99042 1.00437 1.13539 0.15889 0.16364 0.40129 1.15960 0.83047 0.86692 0.76063 1.08806 0.93851 0.94885 0.22689 0.02528 0.30588 1.15925 0.83103 0.82975 0.69712 0.97292 0.99174 1.09995 0.05364 0.14675 0.35722 1.15976 0.83043 0.88121 0.78771 0.90382 1.06857 0.95690 0.06548 0.34094 0.36775 1.17447 0.81399 0.74642 0.59142 0.76923 0.91819 0.83880 0.09374 0.08646 0.09011 1.17445 0.81399 0.74176 0.56370 0.82491 0.89495 0.82727 0.06313 0.16349 0.11560 1.17449 0.81399 0.74901 0.55003 0.75023 0.86668 0.92469 0.05850 0.16248 0.15544 1.17448 0.81393 0.74848 0.55474 0.89678 0.79890 0.84576 0.15064 0.02771 0.05933 1.17440 0.81421 0.74240 0.61894 0.79058 0.93185 0.86721 0.11547 0.21023 0.11981 1.17419 0.81413 0.76118 0.25616 0.88587 0.85702 0.87075 0.00237 -0.02385 0.16825 1.17443 0.81429 0.78462 0.13761 0.83645 0.85639 0.81173 0.16355 0.09940 0.15879 1.17417 0.81401 0.75361 0.33304 0.93825 0.83344 0.87206 -0.03842 -0.00742 0.16167 1.17446 0.81398 0.77722 0.22837 0.92589 0.80275 0.81523 0.02000 0.13078 0.19702 1.17439 0.81430 0.77885 0.41593 0.82087 0.93500 0.81641 0.14731 0.14361 0.16851 1.17423 0.81438 0.73528 0.71095 0.84757 0.88227 0.96663 0.11420 0.16648 0.20969 0.51097 0.22873 0.51444 0.21219 0.51372 0.18427 0.51476 0.23728 0.51131 0.28476 0.51760 0.25305 0.45925 0.16525 0.48349 0.15561 0.47793 0.16335 0.47458 0.15203 0.51333 0.23363 0.51015 0.25599 0.50743 0.23263 0.50742 0.23260 0.50327 0.25160</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O O N N N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.260421 -0.435876 -0.453558 -0.437342 -0.231896 -0.223325 -0.414081 -0.151088 -0.139383 -0.362566 -0.122826 -0.183251 -0.205542 -0.070760 -0.385107 0.233918 0.162739 0.165584 0.114315 -0.215193 -0.621667 0.260292 0.273366 0.302006 0.247959 0.203926 0.229347 0.375493 0.360901 0.358723 0.373382 0.253037 0.233853 0.259935 0.259979 0.245126</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.57090534e+00 -1.77316312e+00 2.75600730e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.5346 -4.5069 0.7005</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.9689</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.0762 -127.4154 -132.4492</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">27.2100 -7.2864 -1.9538</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.9040 -2.4351 -7.4689 27.2100 -7.2864 -1.9538</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-162.3635 -38.9761 -42.5369 -76.6613 -4.6611 6.9453 -13.8302 -10.5976 20.9284 4.2834</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5926.1731 -1974.9696 -810.4181 733.5100 -126.9556 266.9644 148.0365 -20.3429 128.8137 -1306.4507 -1129.7009 -410.3820 -63.4653 22.5960 27.0576</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">-1076.7246629</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.154E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.224E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.3634164,-1.8104632,-5.5529532,20.2299443,-5.4172729,-1.4525994</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H15N5O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.5709053 -1.7731631 0.2756007</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="1.91946084"
                        y3="0.14383112"
                        z3="-1.04791419">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003435 -0.000019720 -0.000021370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004462 0.000070581 0.000024834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000138450 -0.000064022 0.000032426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000010291 0.000035393 0.000043244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000041 0.000019818 0.000014047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000036801 -0.000025140 0.000013068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000015677 0.000016334 -0.000008095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007239 -0.000008123 0.000031490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000004649 -0.000003971 -0.000010337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003291 -0.000006492 -0.000013436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000010569 0.000034111 0.000015245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000016281 -0.000023233 0.000058531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000202279 0.000071573 -0.000008916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000034154 -0.000021364 -0.000025973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000046138 0.000037057 0.000016302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000037249 0.000012796 -0.000019387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000021291 -0.000018990 -0.000022243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000026683 -0.000024256 0.000004991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000012092 0.000008031 0.000037405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000020723 -0.000005857 -0.000017572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004327 -0.000001667 -0.000000264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003965 -0.000003648 0.000000018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007177 -0.000003619 -0.000003114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000036804 -0.000009814 -0.000004480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005235 -0.000009255 -0.000002024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000020357 -0.000004875 -0.000009889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000010127 0.000003267 -0.000017317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000026857 0.000001629 -0.000054624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000010480 -0.000007991 -0.000012811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000248 -0.000000222 -0.000005463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000177 -0.000026528 -0.000028639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000009758 0.000000706 0.000001914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000004353 -0.000003821 -0.000002342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003210 -0.000003656 -0.000000224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001640 -0.000006434 -0.000001066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001026 -0.000008596 -0.000003929</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.10976637"
                        y3="0.0419287"
                        z3="2.29996901"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.42400235"
                        y3="0.29714064"
                        z3="0.60255378"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.6788727"
                        y3="-2.28754533"
                        z3="-0.55569751"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.12926321"
                        y3="3.38929726"
                        z3="-1.06610868"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.04095211"
                        y3="1.18948135"
                        z3="-0.0756669"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.04443646"
                        y3="1.96149399"
                        z3="-0.77534881"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.81116156"
                        y3="-1.03881966"
                        z3="0.75078229"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-3.17995995"
                        y3="-1.38795716"
                        z3="0.44546127"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.60918244"
                        y3="0.38857018"
                        z3="-0.57027006"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.41386106"
                        y3="1.09504094"
                        z3="-0.02005961"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.03626522"
                        y3="0.63367501"
                        z3="1.35721714"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.14095554"
                        y3="-0.37196993"
                        z3="0.91701698"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.53925004"
                        y3="-1.0253695"
                        z3="-0.34109801"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.57668825"
                        y3="-1.66416399"
                        z3="-1.2920319"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.00297474"
                        y3="0.20012695"
                        z3="0.16391297"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.68281288"
                        y3="2.32738339"
                        z3="-0.69446035"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.23640626"
                        y3="0.67907932"
                        z3="-0.26775542"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.45298737"
                        y3="-0.08375412"
                        z3="-0.15885967"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.91376359"
                        y3="-1.77780108"
                        z3="0.86312696"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.32695723"
                        y3="-2.29945916"
                        z3="0.62125591"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.76762814"
                        y3="2.09864366"
                        z3="-0.31560413"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.4850374"
                        y3="1.49012161"
                        z3="1.88382327"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.37764677"
                        y3="-1.07264844"
                        z3="1.72820514"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.74613372"
                        y3="-1.74128357"
                        z3="-0.05032467"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.93613162"
                        y3="-0.88206911"
                        z3="-1.99276187"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.12252603"
                        y3="-2.47577832"
                        z3="-1.88069612"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.51553306"
                        y3="-0.63806959"
                        z3="1.83967365"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.28847415"
                        y3="0.89185855"
                        z3="-0.18122285"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.7774098"
                        y3="2.55278092"
                        z3="-1.16445336"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.14772027"
                        y3="-1.55248335"
                        z3="-0.07113573"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.83688053"
                        y3="-2.76489505"
                        z3="1.32642274"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.98379989"
                        y3="-3.23691972"
                        z3="1.08455523"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.78559437"
                        y3="-2.53518546"
                        z3="-0.35567823"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.08947562"
                        y3="-1.8402763"
                        z3="1.27569492"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.43003452"
                        y3="-0.23040473"
                        z3="-0.45452316"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.14819999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15N5O5/c1-15-3-13-9-5(8(15)12)14-11(20)16(9)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,12,14,17-19H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,20,14,18,13,12,19,16,11,17,10,8,7,9,6,4,3,2,5,1/CRV:3.3,5.3,8.3,9.3,11.3,12.2,13.2,20.1/rA:36OOOOO1NNN2NN2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s4s14;s6s8;s5s6s7;s7s16;s9s10s18;s8s9;s9;s11;s12;s13;s14;s15;s15;s2;s3;s7;s4;s20;s21;s21;s21;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278196</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-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:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H15N5O5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.91946"
                        y3="0.14383"
                        z3="-1.04791"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.10977"
                        y3="0.04193"
                        z3="2.29997"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.4240"
                        y3="0.29714"
                        z3="0.60255"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.67887"
                        y3="-2.28755"
                        z3="-0.5557"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.12926"
                        y3="3.3893"
                        z3="-1.06611"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.04095"
                        y3="1.18948"
                        z3="-0.07567"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.04444"
                        y3="1.96149"
                        z3="-0.77535"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.81116"
                        y3="-1.03882"
                        z3="0.75078"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-3.17996"
                        y3="-1.38796"
                        z3="0.44546"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.60918"
                        y3="0.38857"
                        z3="-0.57027"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.41386"
                        y3="1.09504"
                        z3="-0.02006"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.03627"
                        y3="0.63368"
                        z3="1.35722"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.14096"
                        y3="-0.37197"
                        z3="0.91702"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.53925"
                        y3="-1.02537"
                        z3="-0.3411"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.57669"
                        y3="-1.66416"
                        z3="-1.29203"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.00297"
                        y3="0.20013"
                        z3="0.16391"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.68281"
                        y3="2.32738"
                        z3="-0.69446"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.23641"
                        y3="0.67908"
                        z3="-0.26776"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.45299"
                        y3="-0.08375"
                        z3="-0.15886"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.91376"
                        y3="-1.7778"
                        z3="0.86313"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.32696"
                        y3="-2.29946"
                        z3="0.62126"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.76763"
                        y3="2.09864"
                        z3="-0.3156"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.48504"
                        y3="1.49012"
                        z3="1.88382"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.37765"
                        y3="-1.07265"
                        z3="1.72821"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.74613"
                        y3="-1.74128"
                        z3="-0.05033"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.93613"
                        y3="-0.88207"
                        z3="-1.99276"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.12253"
                        y3="-2.47578"
                        z3="-1.8807"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.51553"
                        y3="-0.63807"
                        z3="1.83967"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.28847"
                        y3="0.89186"
                        z3="-0.18122"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.77741"
                        y3="2.55278"
                        z3="-1.16445"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.14772"
                        y3="-1.55248"
                        z3="-0.07114"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.83688"
                        y3="-2.7649"
                        z3="1.32642"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.9838"
                        y3="-3.23692"
                        z3="1.08455"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.78559"
                        y3="-2.53519"
                        z3="-0.35568"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.08948"
                        y3="-1.84028"
                        z3="1.2757"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.43004"
                        y3="-0.23041"
                        z3="-0.45452"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
               </bondArray>
               <formula concise="C11H15N5O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.14819999999986</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/C11H15N5O5/c1-15-3-13-9-5(8(15)12)14-11(20)16(9)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,12,14,17-19H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,20,14,18,13,12,19,16,11,17,10,8,7,9,6,4,3,2,5,1/CRV:3.3,5.3,8.3,9.3,11.3,12.2,13.2,20.1/rA:36OOOOO1NNN2NN2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s4s14;s6s8;s5s6s7;s7s16;s9s10s18;s8s9;s9;s11;s12;s13;s14;s15;s15;s2;s3;s7;s4;s20;s21;s21;s21;s10;/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-11406.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=000278196-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">000278196</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 16 14 14 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="36">0 0 0 0 0 2 2 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000517 0.000099 0.071906 0.028849</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.738195e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1795.3123745627</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">564</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">78</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.919461"
                                 y3="0.143831"
                                 z3="-1.047914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.109766"
                                 y3="0.041929"
                                 z3="2.299969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.424002"
                                 y3="0.297141"
                                 z3="0.602554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.678873"
                                 y3="-2.287545"
                                 z3="-0.555698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.129263"
                                 y3="3.389297"
                                 z3="-1.066109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.040952"
                                 y3="1.189481"
                                 z3="-0.075667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.044436"
                                 y3="1.961494"
                                 z3="-0.775349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.811162"
                                 y3="-1.03882"
                                 z3="0.750782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.17996"
                                 y3="-1.387957"
                                 z3="0.445461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.609182"
                                 y3="0.38857"
                                 z3="-0.57027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.413861"
                                 y3="1.095041"
                                 z3="-0.02006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.036265"
                                 y3="0.633675"
                                 z3="1.357217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.140956"
                                 y3="-0.37197"
                                 z3="0.917017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.53925"
                                 y3="-1.02537"
                                 z3="-0.341098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.576688"
                                 y3="-1.664164"
                                 z3="-1.292032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.002975"
                                 y3="0.200127"
                                 z3="0.163913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.682813"
                                 y3="2.327383"
                                 z3="-0.69446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.236406"
                                 y3="0.679079"
                                 z3="-0.267755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.452987"
                                 y3="-0.083754"
                                 z3="-0.15886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.913764"
                                 y3="-1.777801"
                                 z3="0.863127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.326957"
                                 y3="-2.299459"
                                 z3="0.621256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.767628"
                                 y3="2.098644"
                                 z3="-0.315604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.485037"
                                 y3="1.490122"
                                 z3="1.883823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.377647"
                                 y3="-1.072648"
                                 z3="1.728205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.746134"
                                 y3="-1.741284"
                                 z3="-0.050325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.936132"
                                 y3="-0.882069"
                                 z3="-1.992762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.122526"
                                 y3="-2.475778"
                                 z3="-1.880696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.515533"
                                 y3="-0.63807"
                                 z3="1.839674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.288474"
                                 y3="0.891859"
                                 z3="-0.181223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.77741"
                                 y3="2.552781"
                                 z3="-1.164453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.14772"
                                 y3="-1.552483"
                                 z3="-0.071136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.836881"
                                 y3="-2.764895"
                                 z3="1.326423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.9838"
                                 y3="-3.23692"
                                 z3="1.084555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.785594"
                                 y3="-2.535185"
                                 z3="-0.355678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.089476"
                                 y3="-1.840276"
                                 z3="1.275695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.430035"
                                 y3="-0.230405"
                                 z3="-0.454523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C11H15N5O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.14819999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N5O5/c1-15-3-13-9-5(8(15)12)14-11(20)16(9)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,12,14,17-19H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,20,14,18,13,12,19,16,11,17,10,8,7,9,6,4,3,2,5,1/CRV:3.3,5.3,8.3,9.3,11.3,12.2,13.2,20.1/rA:36OOOOO1NNN2NN2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s4s14;s6s8;s5s6s7;s7s16;s9s10s18;s8s9;s9;s11;s12;s13;s14;s15;s15;s2;s3;s7;s4;s20;s21;s21;s21;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 3.445912 0.000000 3.003377 3.732360 0.000000 3.710555 5.130283 2.843784 0.000000 3.838053 4.906174 5.751355 7.456891 0.000000 2.425256 2.878311 4.603484 5.881912 2.414118 0.000000 4.369287 4.805341 6.819778 7.956473 2.406460 2.258209 0.000000 3.477107 2.694061 5.404970 5.779852 4.834697 2.498313 3.584958 0.000000 5.529976 4.887282 7.790024 7.973257 5.866324 4.094891 3.741472 2.413777 0.000000 6.550666 6.408182 9.109461 9.665908 5.414785 4.664206 3.015637 4.267034 2.496084 0.000000 1.488931 2.565941 3.175727 4.731712 2.956190 1.458935 3.644313 3.177780 5.242631 6.089243 0.000000 2.457284 1.448221 2.526670 4.379058 4.260924 2.583971 4.791979 3.357506 5.668095 6.923673 1.580233 0.000000 2.370455 2.491907 1.480812 2.864176 5.364164 3.680773 5.932744 4.011429 6.419390 7.928120 2.452161 1.557382 0.000000 1.500253 3.187128 2.488334 2.493416 5.209212 3.410786 5.488179 3.523868 5.784419 7.290530 2.421923 2.426870 1.540076 0.000000 2.464719 4.679629 2.855541 1.464788 6.270772 4.765517 6.708904 4.880304 6.981938 8.470131 3.729470 3.830338 2.596060 1.545513 0.000000 3.164226 3.008561 5.445539 6.244177 3.528049 1.400610 2.251503 1.384268 2.709344 3.685005 2.583760 3.293770 4.250485 3.782094 5.154481 0.000000 3.415356 4.171720 5.646564 7.075627 1.253875 1.445583 1.412245 3.665586 4.619406 4.380730 2.523792 3.804131 4.950210 4.663422 5.867954 2.316145 0.000000 4.262202 4.265681 6.727879 7.530262 3.524585 2.262173 1.392513 2.453552 2.381514 2.409559 3.682231 4.571467 5.605748 5.071234 6.350747 1.391792 2.304915 0.000000 5.450267 5.184626 7.922865 8.434532 4.892068 3.642805 2.558733 2.952768 1.463111 1.314966 5.009494 5.739781 6.687351 6.068505 7.293703 2.487434 3.711376 1.440084 0.000000 4.694503 3.810205 6.673871 6.762822 5.797008 3.632289 4.084606 1.332083 1.389128 3.743403 4.484008 4.654253 5.246852 4.673932 5.899380 2.287058 4.560028 2.723830 2.506683 0.000000 6.911840 6.152896 9.128087 9.082419 7.268410 5.570300 5.031514 3.737219 1.475582 2.953792 6.700068 7.045247 7.718317 7.049413 8.156707 4.184011 6.034779 3.745989 2.506343 2.480752 0.000000 2.092994 3.391767 3.338375 5.269881 2.413967 2.038408 3.842136 4.198930 6.100347 6.607035 1.104408 2.239783 3.083718 3.217998 4.287754 3.392719 2.490083 4.248499 5.660587 5.474384 7.573967 0.000000 3.275280 2.040052 2.612363 5.003493 4.375332 3.211013 5.273473 4.306304 6.514938 7.587090 2.219972 1.101005 2.198256 3.358707 4.607307 4.097366 4.169391 5.251581 6.473775 5.574100 7.896725 2.392165 0.000000 3.363475 2.590845 2.058706 2.895751 6.325785 4.478616 6.698715 4.301467 6.689324 8.438459 3.407603 2.201926 1.097724 2.233195 3.084046 4.822532 5.823818 6.210475 7.155172 5.407831 7.879805 4.102001 2.718227 0.000000 2.139833 3.018061 3.428178 3.025684 5.556239 3.432740 5.348331 2.770377 4.963572 6.722846 2.855882 2.775929 2.180894 1.107301 2.213303 3.372325 4.782128 4.665411 5.458026 3.772344 6.135553 3.849140 3.837824 2.504412 0.000000 2.451973 5.222036 2.892096 2.142937 5.969145 4.876861 6.733137 5.485290 7.539205 8.755592 3.763292 4.138760 3.059301 2.167904 1.109908 5.497015 5.772419 6.596443 7.655036 6.571128 8.781841 4.049681 4.770836 3.767469 3.050804 0.000000 3.000540 5.279016 3.943279 2.052625 6.755501 5.167189 6.899904 4.946052 6.805563 8.348713 4.374043 4.618738 3.500507 2.194141 1.100684 5.325472 6.241644 6.424395 7.205822 5.777539 7.860385 5.021016 5.505121 3.880467 2.405035 1.792881 0.000000 3.304625 1.013599 4.204904 5.078580 5.007896 2.705208 4.488822 1.762500 4.020302 5.755391 2.696160 2.040276 2.795523 3.000200 4.497902 2.411766 4.080659 3.708006 4.477785 2.855541 5.262553 3.701698 2.900017 2.897064 2.510688 5.142723 4.900483 0.000000 2.631145 4.121029 0.993158 3.225097 5.151371 4.340927 6.450027 5.531947 7.833760 8.920367 2.886288 2.739690 2.029826 2.600214 2.876420 5.347620 5.199792 6.528922 7.802726 6.832679 9.222480 2.798044 2.806193 2.887007 3.662522 2.559812 3.948243 4.545304 0.000000 5.279888 5.780721 7.750520 8.910415 2.778869 3.245342 1.018957 4.520382 4.275896 2.896938 4.582728 5.763094 6.921975 6.461265 7.627153 3.232361 2.158480 2.146512 2.901541 4.859105 5.397600 4.645875 6.173701 7.706876 6.335829 7.586563 7.785156 5.481768 7.324761 0.000000 3.775345 4.946651 2.097316 0.997464 7.297788 5.868620 8.035612 6.037191 8.345310 9.960620 4.577521 4.062097 2.529261 2.674854 1.992787 6.399839 7.031146 7.716466 8.725653 7.126582 9.529265 4.981517 4.491012 2.569247 3.406885 2.368554 2.868517 5.093575 2.593305 8.992009 0.000000 5.311146 4.184350 7.007047 6.798918 6.820135 4.563804 5.176802 2.088731 2.115635 4.607324 5.222973 5.152910 5.538282 4.995708 6.113481 3.292140 5.598851 3.816016 3.465023 1.093119 2.629519 6.272380 6.090553 5.496947 3.972557 6.920239 5.913114 3.212579 7.291421 5.946994 7.225494 0.000000 7.129193 6.178389 9.133074 8.867561 7.961756 6.040297 5.851827 3.874104 2.115009 4.034071 7.008624 7.162195 7.681026 7.033749 8.079771 4.641788 6.709909 4.496351 3.430787 2.542264 1.100562 7.969166 8.051684 7.699952 6.029679 8.817059 7.737695 5.250545 9.331641 6.327247 9.357222 2.211463 0.000000 7.253556 6.960549 9.682817 9.469819 7.568726 6.038474 5.283010 4.388561 2.129793 2.936923 7.191969 7.714496 8.314412 7.478843 8.459503 4.696819 6.371197 4.103362 2.797158 3.210378 1.104679 8.026126 8.607005 8.551028 6.586880 9.026702 8.054041 6.043225 9.701225 5.529405 9.985860 3.402519 1.791529 0.000000 7.645982 6.559149 9.773839 9.948603 7.578667 6.040960 5.285121 4.384271 2.130759 2.933602 7.251790 7.543425 8.368069 7.840635 9.040279 4.700935 6.377270 4.107237 2.796679 3.203008 1.104796 8.066424 8.296663 8.513882 6.963741 9.646894 8.820637 5.760165 9.875886 5.531629 10.329422 3.381844 1.791555 1.799061 0.000000 7.382903 7.101436 9.924604 10.316593 6.447826 5.585859 4.045940 4.841517 2.685654 1.034566 6.984589 7.731408 8.681189 8.009640 9.158501 4.490733 5.397774 3.325855 2.004406 4.061379 2.579741 7.566381 8.430684 9.113119 7.344626 9.513986 8.956672 6.385868 9.786909 3.909801 10.666948 4.744066 3.674165 2.395221 2.387744 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H15N5O5</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="1.796622"
                                 y3="0.500193"
                                 z3="-1.018131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.981062"
                                 y3="-0.39277"
                                 z3="2.2086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.286522"
                                 y3="0.379975"
                                 z3="0.657047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.658454"
                                 y3="-1.861355"
                                 z3="-1.05328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.392522"
                                 y3="3.576118"
                                 z3="-0.327489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.211021"
                                 y3="1.214623"
                                 z3="0.139808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.244128"
                                 y3="2.040442"
                                 z3="-0.393117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.885415"
                                 y3="-1.173425"
                                 z3="0.42961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.235576"
                                 y3="-1.543328"
                                 z3="0.02189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.738022"
                                 y3="0.355729"
                                 z3="-0.583643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.246342"
                                 y3="1.171213"
                                 z3="0.191761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.88382"
                                 y3="0.435869"
                                 z3="1.436763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.033047"
                                 y3="-0.396324"
                                 z3="0.794758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.464786"
                                 y3="-0.771823"
                                 z3="-0.586516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.532419"
                                 y3="-1.133983"
                                 z3="-1.643687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.129478"
                                 y3="0.157205"
                                 z3="0.136262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.900155"
                                 y3="2.435281"
                                 z3="-0.213465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.381304"
                                 y3="0.669391"
                                 z3="-0.191888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.563581"
                                 y3="-0.148654"
                                 z3="-0.27474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.954882"
                                 y3="-1.964258"
                                 z3="0.357028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.342033"
                                 y3="-2.518289"
                                 z3="-0.028576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.556693"
                                 y3="2.229651"
                                 z3="0.136006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.292811"
                                 y3="1.168526"
                                 z3="2.14961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.297571"
                                 y3="-1.252243"
                                 z3="1.42913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.7029"
                                 y3="-1.567708"
                                 z3="-0.476017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.859511"
                                 y3="-0.198877"
                                 z3="-2.144169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.11628"
                                 y3="-1.80916"
                                 z3="-2.406885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.418785"
                                 y3="-0.974901"
                                 z3="1.598395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.127623"
                                 y3="1.130822"
                                 z3="0.026696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.001054"
                                 y3="2.673289"
                                 z3="-0.647756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.092969"
                                 y3="-1.23642"
                                 z3="-0.40862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.836282"
                                 y3="-3.026617"
                                 z3="0.585579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.959596"
                                 y3="-3.521173"
                                 z3="0.214738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.786632"
                                 y3="-2.545196"
                                 z3="-1.039478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.126144"
                                 y3="-2.252054"
                                 z3="0.702768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.531293"
                                 y3="-0.307278"
                                 z3="-0.622003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C11H15N5O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.14819999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N5O5/c1-15-3-13-9-5(8(15)12)14-11(20)16(9)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,12,14,17-19H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,20,14,18,13,12,19,16,11,17,10,8,7,9,6,4,3,2,5,1/CRV:3.3,5.3,8.3,9.3,11.3,12.2,13.2,20.1/rA:36OOOOO1NNN2NN2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s4s14;s6s8;s5s6s7;s7s16;s9s10s18;s8s9;s9;s11;s12;s13;s14;s15;s15;s2;s3;s7;s4;s20;s21;s21;s21;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5440647 0.1950405 0.1648001</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= 12246 NPrTT= 63321 LenC2= 10723 LenP2D= 34535.</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= 240 RedAO= T EigKep= 1.34D-03 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 230 231 231 231 231 MxSgAt= 36 MxSgA2= 36.</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">-1076.32626923646</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.26679553454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.059473701921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.44969324817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.182897713628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.75444246320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.695250784971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.47981842727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.725375964077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.60725744460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127439017326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.66493770736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057680262759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72221482868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057277121321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72364439353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001429564846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72423188287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000587489340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72427393585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042052983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72429265493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018719084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72458440652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000291751589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72457983568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004570843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72458561341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005777728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72458570157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72458577990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72458578992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72458579104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72458579112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.72458579119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</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">-1076.72458579</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.072032146690e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.108827497456e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.164758390412e+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">Keep J ints in memory in canonical form, NReq=425390998.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194698 IEndB=      194698 NGot=   939524096 MDV=   521131739</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521131739 LenY=   521073698</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  28920 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523492 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="9">Keep J ints in memory in canonical form, NReq=425207048.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 4.90D+02 1.60D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 2.53D+02 2.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 9.25D-01 6.98D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 5.17D-04 1.76D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.17D-07 5.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.29D-11 4.76D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 2.55D-15 3.71D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 538 with 111 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 176.90 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">236.385 14.067 185.489 12.399 -6.844 108.828</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">430.240 17.650 382.834 43.682 -30.655 185.109</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">PT3195.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T18:04:13.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-18.78491 -18.78401 -18.75508 -18.75290 -18.74994 -14.10294 -14.07383 -14.06883 -14.04981 -13.99664 -10.04725 -10.01941 -10.01784 -10.00612 -10.00489 -9.97993 -9.97776 -9.96922 -9.96550 -9.96021 -9.94596 -1.00151 -0.97165 -0.96446 -0.94329 -0.92818 -0.92592 -0.91698 -0.89130 -0.85631 -0.83147 -0.73393 -0.71390 -0.70799 -0.69399 -0.64607 -0.63498 -0.61693 -0.59754 -0.55632 -0.54284 -0.54013 -0.52326 -0.51487 -0.48841 -0.48278 -0.47726 -0.46518 -0.45679 -0.45013 -0.44210 -0.43529 -0.42495 -0.41765 -0.41084 -0.40859 -0.39132 -0.38288 -0.37820 -0.36964 -0.36340 -0.35036 -0.34381 -0.32366 -0.31904 -0.30729 -0.29474 -0.28361 -0.28194 -0.26011 -0.25494 -0.25164 -0.24365 -0.24047 -0.23138 -0.21589 -0.21425 -0.19303</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.09231 -0.06256 -0.01706 0.00663 0.02827 0.03304 0.03912 0.04884 0.05784 0.06125 0.06624 0.08242 0.08882 0.09055 0.09871 0.10434 0.10887 0.11397 0.12008 0.12275 0.13901 0.14334 0.14653 0.15219 0.15815 0.16103 0.16572 0.17561 0.18578 0.18713 0.19066 0.20684 0.21455 0.22123 0.22540 0.23259 0.23575 0.24140 0.24718 0.25556 0.26545 0.26842 0.27663 0.28550 0.28849 0.29688 0.29984 0.31297 0.32028 0.32727 0.33361 0.33808 0.34723 0.35056 0.35347 0.35985 0.36857 0.37892 0.38626 0.39343 0.39873 0.41286 0.42189 0.42529 0.43488 0.43737 0.45634 0.46133 0.46873 0.47937 0.48882 0.49413 0.52364 0.52483 0.54883 0.56187 0.57407 0.58696 0.59559 0.60173 0.62959 0.63814 0.65008 0.66763 0.68587 0.69632 0.72107 0.73451 0.75219 0.75745 0.78036 0.79033 0.80138 0.80553 0.82231 0.83644 0.83986 0.85225 0.85830 0.86633 0.88718 0.90374 0.90914 0.92409 0.93739 0.94312 0.95619 0.96261 0.97369 0.99495 1.01937 1.02330 1.02827 1.03051 1.03717 1.05758 1.07230 1.08440 1.09975 1.10597 1.11149 1.12519 1.13600 1.16135 1.19801 1.20638 1.21500 1.25642 1.26299 1.27479 1.35716 1.38524 1.43171 1.45094 1.52141 1.56190 1.64076 1.66952 1.72268 1.76919 1.86547 22.30308 22.39101 22.41960 22.44929 22.50102 22.52637 22.55651 22.58402 22.61044 22.64392 22.70100 31.42642 31.46508 31.49716 31.51384 31.54619 41.48541 41.51034 41.52879 41.53634 41.57910</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="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O O N N N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.260579 -0.435914 -0.453576 -0.437342 -0.231963 -0.223583 -0.414040 -0.151276 -0.139274 -0.362525 -0.122382 -0.183057 -0.205655 -0.070699 -0.385066 0.234316 0.162898 0.165470 0.114184 -0.215275 -0.621711 0.260208 0.273249 0.302009 0.247882 0.203919 0.229333 0.375416 0.360910 0.358732 0.373372 0.253085 0.233868 0.259943 0.259978 0.245143</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O O N N N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.260579 -0.060498 -0.092666 -0.063969 -0.231963 -0.223583 -0.055308 -0.151276 -0.139274 -0.117382 0.137826 0.090192 0.096354 0.177183 0.048186 0.234316 0.162898 0.165470 0.114184 0.037811 0.132078</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.49159595e+00 -1.89568515e+00 -1.67101231e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.36384803e+02 1.40672749e+01 1.85488522e+02 1.23986323e+01 -6.84432064e+00 1.08828033e+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">-9.4056 -4.5325 -0.0004 0.0003 0.0005 4.6679 28.7537 47.0594 54.7129</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">28.3487 47.0373 54.6537 88.4383 107.5115 111.2234 130.8504 149.0849 162.8309 192.4714 196.1005 206.1658 240.4295 243.6480 280.3120 295.8242 301.9066 329.1688 349.8400 390.4863 416.3721 435.7111 440.1915 490.2279 512.2619 554.4581 583.7024 589.1433 606.6123 609.0203 618.4018 634.8939 649.7550 692.6360 698.0970 710.2485 715.7111 731.2150 757.2540 767.1285 799.5255 800.9818 859.7187 861.7462 863.2270 900.6932 915.7468 951.6855 989.0526 1005.8104 1013.0441 1018.8691 1029.1959 1049.2233 1076.2717 1105.3645 1112.1000 1121.4224 1145.1427 1172.0857 1185.7895 1199.6764 1212.6636 1261.7710 1270.8903 1272.6424 1276.7609 1283.2200 1310.7078 1311.5516 1335.7275 1342.9421 1345.5960 1373.0082 1382.0120 1393.2484 1428.1971 1435.8733 1449.1683 1464.4711 1475.1590 1476.5838 1491.0822 1535.3178 1574.3532 1686.9279 1699.0496 2976.0520 2990.3004 3003.5526 3043.8015 3074.3758 3075.2536 3097.4056 3110.9516 3119.9882 3128.7748 3169.3556 3415.7438 3463.2664 3533.0629 3608.5080</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">6.4741 6.4032 4.9709 4.9181 5.2420 3.8539 6.1961 4.6678 5.7377 1.4645 5.1733 2.9554 6.0166 7.0622 5.7349 5.0105 5.0756 3.1706 6.1412 5.2833 5.4956 6.6209 1.2189 5.9666 5.1861 4.6552 6.6949 3.6299 3.6374 4.2848 3.7546 1.4887 1.2831 4.4163 1.7790 2.9775 4.2844 4.5154 3.9824 3.3358 2.1111 2.3719 3.6285 1.4636 3.7404 5.0120 3.6611 3.3791 4.2203 3.0053 4.2472 2.1078 3.1083 2.8212 2.0247 2.0726 2.2067 1.3229 4.8378 1.2164 1.5970 4.3882 1.2547 1.2803 1.7842 1.7862 1.6291 1.9714 1.3695 2.8291 1.4343 1.4280 1.6042 1.2395 1.3523 1.1829 1.4376 1.2507 2.6319 1.0417 3.1226 1.0796 1.1211 6.1724 7.8294 8.2185 9.8799 1.0686 1.0350 1.0850 1.0859 1.0839 1.1026 1.0964 1.0759 1.0998 1.0887 1.0932 1.0771 1.0651 1.0656 1.0814</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0031 0.0083 0.0087 0.0227 0.0357 0.0281 0.0625 0.0611 0.0896 0.0320 0.1172 0.0740 0.2049 0.2470 0.2655 0.2583 0.2726 0.2024 0.4428 0.4746 0.5613 0.7406 0.1392 0.8448 0.8018 0.8432 1.3439 0.7423 0.7886 0.9364 0.8460 0.3536 0.3192 1.2483 0.5108 0.8849 1.2931 1.4224 1.3455 1.1566 0.7951 0.8966 1.5801 0.6404 1.6422 2.3956 1.8089 1.8032 2.4324 1.7913 2.5681 1.2892 1.9398 1.8298 1.3818 1.4921 1.6079 0.9802 3.7378 0.9845 1.3230 3.7210 1.0871 1.2009 1.6979 1.7045 1.5647 1.9126 1.3862 2.8673 1.5077 1.5174 1.7114 1.3767 1.5218 1.3528 1.7277 1.5192 3.2566 1.3163 4.0036 1.3869 1.4686 8.5724 11.4336 13.7795 16.8040 5.5762 5.4529 5.7668 5.9275 6.0362 6.1437 6.1972 6.1351 6.3077 6.2793 6.4699 7.4044 7.5269 7.8367 8.2968</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.9759 3.3003 2.1509 0.6008 5.9742 8.1338 3.4367 0.7795 5.5600 0.4546 4.9505 2.7641 1.1927 4.7602 3.5431 1.2374 13.9714 2.3872 7.3755 13.8520 11.3146 5.0752 77.5136 28.3720 8.2833 6.6679 4.3215 8.7537 13.9685 15.2672 33.8375 91.1792 174.2487 11.8525 60.3569 55.9506 63.3345 18.6669 15.7438 22.0558 148.6790 93.9215 28.6157 27.0140 34.6293 56.2401 157.6664 270.3841 19.8969 99.6986 14.2658 33.0301 0.6732 31.4406 34.1685 118.1881 29.3385 0.4382 2.2075 21.6991 28.8363 5.6575 32.2047 6.4344 44.1349 2.7966 33.9870 82.3773 33.7414 55.5911 35.9224 22.1316 15.0347 22.4100 7.5065 48.9904 45.3609 40.5008 124.8046 18.5668 9.0089 6.4114 8.9887 120.5307 15.8944 570.6233 601.2098 38.1963 33.6281 23.0530 0.5219 231.5523 14.2506 24.9765 388.3233 5.9382 5.2387 2.2715 15.2692 33.9775 8.1027 114.0911</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">8 8 8 8 8 7 7 7 7 7 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</array>
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