<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000108631</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="-2.7792"
                        y3="-1.83584"
                        z3="0.22993"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.41205"
                        y3="2.37447"
                        z3="-0.0580"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.75138"
                        y3="0.63807"
                        z3="0.56401"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.01364"
                        y3="0.81729"
                        z3="-0.32628"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.6859"
                        y3="-0.63155"
                        z3="-0.82705"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.0610"
                        y3="-2.63144"
                        z3="-1.02746"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.84898"
                        y3="-0.37705"
                        z3="-0.02134"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.36485"
                        y3="-0.6596"
                        z3="0.89868"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.64148"
                        y3="-0.43867"
                        z3="0.1810"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.66642"
                        y3="-1.66498"
                        z3="-0.24129"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.6874"
                        y3="-1.31557"
                        z3="-0.13668"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.45118"
                        y3="1.99679"
                        z3="0.47048"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.26644"
                        y3="0.65252"
                        z3="-0.93792"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.47293"
                        y3="2.92209"
                        z3="1.05828"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.48876"
                        y3="0.00936"
                        z3="-1.02006"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.33107"
                        y3="-1.69084"
                        z3="1.3101"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.32074"
                        y3="-0.00604"
                        z3="1.80118"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.60905"
                        y3="0.28587"
                        z3="1.00106"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.43856"
                        y3="1.65847"
                        z3="-0.27665"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.78474"
                        y3="-2.36011"
                        z3="0.09431"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.80541"
                        y3="1.45325"
                        z3="-1.42058"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.53443"
                        y3="-3.50626"
                        z3="-1.20243"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.12622"
                        y3="-2.54149"
                        z3="-1.3920"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.15154"
                        y3="3.97024"
                        z3="0.9297"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.4546"
                        y3="2.82773"
                        z3="0.57184"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.6184"
                        y3="2.7614"
                        z3="2.13557"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <formula concise="C 8 H 12 N 4 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.11119999999994</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/C8H12N4O2/c1-5(13)12-7(8(9)14)2-6-3-10-4-11-6/h3-4,7,11-12H,2,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,11,13,12,9,7,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.2,13.1,14.1/rA:26O1O1NNN2NCCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3;s7;s4s8;s1s6s7;s5s9;s2s3;s4s5;s12;s7;s8;s8;s3;s4;s11;s13;s6;s6;s14;s14;s14;/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-28239.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=000108631.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">000108631</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 11 12 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">10 12 7 12 18 9 13 19 11 13 10 22 23 8 10 15 9 16 17 11 20 14 21 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2205 1.2255 1.479 1.3946 1.025 1.4047 1.4038 1.0202 1.3934 1.3554 1.3851 1.01 1.0074 1.5491 1.5412 1.1298 1.4811 1.1108 1.1152 1.4014 1.0742 1.4985 1.0792 1.1038 1.0996 1.0989</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">7 7 12 9 9 13 11 10 10 22 3 3 3 8 8 10 7 7 7 9 9 16 4 4 8 1 1 6 5 5 9 2 2 3 4 4 5 12 12 12 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">12 18 18 13 19 19 13 22 23 23 8 10 15 10 15 15 9 16 17 16 17 17 8 11 11 6 7 7 9 20 20 3 14 14 5 21 21 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">120.7178 116.3243 122.9195 106.7884 124.7709 128.3913 106.4895 119.8541 123.2762 116.7198 111.6067 107.8443 108.0377 110.3608 109.7274 109.1931 111.1256 111.4376 110.0453 110.1312 109.8049 104.0713 122.4608 106.252 131.2868 121.3309 123.0574 115.6096 109.8758 121.2632 128.8547 120.778 123.8492 115.3723 110.5932 123.6052 125.8012 110.0058 112.4688 112.6131 106.8503 106.9527 107.635</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">12 12 12 18 18 18 7 7 18 18 13 13 19 19 9 9 19 19 13 13 11 11 22 22 23 23 3 3 3 10 10 10 15 15 15 3 3 8 8 15 15 7 7 16 16 17 17 4 4 8 8 2 2 2 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">7 7 7 7 7 7 12 12 12 12 9 9 9 9 13 13 13 13 11 11 13 13 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">8 10 15 8 10 15 2 14 2 14 8 11 8 11 5 21 5 21 9 20 4 21 1 7 1 7 9 16 17 9 16 17 9 16 17 1 6 1 6 1 6 4 11 4 11 4 11 5 20 5 20 24 25 26 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">79.9683 -158.6566 -40.7488 -102.2247 19.1504 137.0583 -2.5046 177.749 179.837 0.0906 -179.896 0.3128 -2.272 177.9368 -0.3534 179.8871 -177.8632 2.3773 -0.0387 -179.1997 0.2429 179.9959 -1.3724 179.1402 -176.7717 3.7409 -123.8111 112.9516 -1.9656 116.2853 -6.9519 -121.8692 -4.0863 -127.3235 117.7592 -12.0638 167.4138 110.0832 -70.4392 -129.2251 50.2525 62.5016 -117.7652 -173.5152 6.2181 -59.4839 120.2494 -0.175 178.9039 -179.9406 -0.8616 0.6868 119.6603 -118.5093 -179.5755 -60.602 61.2284</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">136</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5886 NPrTT= 30220 LenC2= 5466 LenP2D= 18616.</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= 164 RedAO= T EigKep= 2.31D-03 NBF= 164</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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 12 out of a maximum of 136</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="72">0.00266 0.00579 0.00758 0.00783 0.01095 0.01264 0.01460 0.01660 0.01722 0.01772 0.01849 0.01885 0.01935 0.01988 0.03376 0.03586 0.04284 0.04541 0.04850 0.05442 0.06208 0.07078 0.07270 0.07504 0.09130 0.13660 0.13883 0.15104 0.15980 0.15987 0.15999 0.16007 0.16028 0.16244 0.16326 0.17810 0.19147 0.21759 0.22729 0.23045 0.24407 0.24912 0.24942 0.24995 0.27148 0.28057 0.29580 0.30490 0.32011 0.32337 0.32515 0.33134 0.33314 0.33727 0.33811 0.35017 0.36107 0.36821 0.39593 0.42570 0.43037 0.43949 0.44319 0.45820 0.45966 0.46444 0.46632 0.47930 0.55158 0.67554 0.77720 0.94722</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.65895138D-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">0.00119067 0.00000204 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000113 0.00000046 0.00000046</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="126">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="126">2.39902 2.41804 2.76528 2.59506 1.94500 2.64954 2.61864 1.95918 2.65729 2.55557 2.59867 1.92720 1.92988 2.99861 2.91553 2.09264 2.83549 2.08522 2.08884 2.64975 2.05797 2.87800 2.05453 2.07724 2.08817 2.08821 2.12366 2.00975 2.14561 1.87827 2.12139 2.28317 1.83290 2.07679 2.12201 2.08437 1.97715 1.86923 1.89551 1.94773 1.87660 1.89588 1.96003 1.92634 1.86735 1.90981 1.93390 1.86374 2.10870 1.83582 2.33855 2.15473 2.12726 2.00113 1.93030 2.11079 2.24169 2.12338 2.13338 2.02641 1.94749 2.15303 2.18266 1.90031 1.93890 1.93789 1.90215 1.90198 1.88201 1.23917 -2.88893 -0.84448 -1.99769 0.15739 2.20184 -0.04108 3.10432 -3.07989 0.06551 -3.12965 -0.00173 -0.01399 3.11393 0.00051 -3.13890 -3.11187 0.03190 -0.00206 -3.11558 0.00093 3.14030 -0.00786 3.12224 3.14098 -0.01210 -2.14855 1.99848 -0.02298 2.02330 -0.11286 -2.13431 -0.05407 -2.19024 2.07149 -0.13571 3.01717 2.03739 -1.09292 -2.17992 0.97296 1.05769 -2.06555 -3.08000 0.07994 -1.02947 2.13047 0.00237 3.11322 3.12764 -0.04470 0.00928 2.10413 -2.08474 -3.13615 -1.04129 1.05302</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="126">-0.00011 -0.00006 -0.00007 -0.00002 -0.00005 -0.00018 0.00008 -0.00006 0.00001 -0.00013 -0.00003 0.00002 0.00000 -0.00020 -0.00005 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00010 0.00008 0.00003 0.00004 -0.00005 0.00001 -0.00015 0.00002 -0.00003 0.00001 -0.00007 -0.00002 0.00001 0.00009 0.00001 -0.00002 -0.00009 0.00005 0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00011 0.00010 0.00003 0.00001 -0.00004 0.00015 -0.00008 -0.00007 -0.00004 0.00004 0.00000 0.00007 -0.00002 -0.00005 0.00003 0.00002 -0.00008 -0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00002 -0.00007 -0.00001 -0.00004 0.00004 -0.00008 0.00007 -0.00005 0.00002 0.00001 -0.00002 -0.00003 -0.00003 -0.00002 0.00001 0.00003 -0.00004 -0.00002 0.00004 0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00002 -0.00005 -0.00002 0.00000 0.00004 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00006 -0.00004 -0.00005 0.00006 0.00008 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="126">0.00007 0.00008 -0.00017 0.00001 -0.00002 -0.00011 0.00011 -0.00001 0.00005 -0.00011 0.00000 -0.00007 0.00001 0.00026 -0.00008 -0.00003 0.00013 -0.00002 -0.00003 -0.00003 -0.00007 0.00000 -0.00002 -0.00006 0.00000 -0.00002 0.00000 -0.00001 0.00004 0.00013 -0.00012 -0.00003 -0.00024 -0.00001 -0.00002 0.00002 -0.00007 0.00002 -0.00008 -0.00017 0.00003 0.00030 -0.00008 0.00008 -0.00009 0.00011 -0.00004 0.00002 0.00009 -0.00026 0.00017 0.00005 -0.00011 0.00005 0.00032 -0.00015 -0.00017 0.00010 -0.00008 -0.00002 0.00006 0.00003 -0.00009 -0.00010 0.00005 -0.00011 0.00006 0.00005 0.00005 -0.00088 -0.00113 -0.00082 -0.00046 -0.00071 -0.00039 0.00137 -0.00160 0.00091 -0.00206 0.00033 0.00042 -0.00037 -0.00027 -0.00060 -0.00057 0.00018 0.00021 -0.00023 -0.00041 0.00051 0.00048 0.00001 -0.00069 0.00046 -0.00024 0.00026 0.00011 0.00010 0.00041 0.00027 0.00025 0.00013 -0.00001 -0.00003 0.00007 0.00076 -0.00011 0.00058 0.00001 0.00070 -0.00077 -0.00090 -0.00065 -0.00077 -0.00058 -0.00071 -0.00012 0.00007 -0.00001 0.00019 -0.00157 -0.00153 -0.00151 0.00142 0.00145 0.00148</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="126">-0.00025 -0.00023 0.00020 -0.00006 -0.00006 -0.00014 -0.00004 -0.00007 -0.00008 0.00001 -0.00006 0.00013 -0.00004 -0.00095 -0.00005 0.00015 -0.00025 0.00009 0.00009 0.00007 0.00001 -0.00011 -0.00001 0.00011 0.00002 0.00003 -0.00023 0.00015 -0.00017 -0.00012 -0.00006 0.00018 -0.00010 0.00009 -0.00009 0.00001 -0.00006 -0.00036 0.00001 0.00067 0.00029 -0.00060 -0.00007 0.00005 0.00014 -0.00008 0.00000 -0.00003 -0.00008 0.00008 -0.00002 -0.00002 0.00020 -0.00019 -0.00001 -0.00005 0.00003 -0.00025 0.00022 0.00003 0.00015 -0.00008 -0.00007 0.00032 -0.00003 -0.00015 -0.00008 -0.00005 -0.00001 0.00067 0.00122 0.00033 -0.00216 -0.00161 -0.00250 -0.00034 -0.00091 0.00270 0.00213 0.00017 -0.00050 0.00023 -0.00044 0.00006 0.00069 0.00000 0.00063 -0.00074 0.00019 0.00041 -0.00024 0.00119 0.00034 0.00031 -0.00053 -0.00050 -0.00038 -0.00045 -0.00048 -0.00037 -0.00044 -0.00033 -0.00021 -0.00028 -0.00231 -0.00147 -0.00220 -0.00137 -0.00182 -0.00098 0.00060 0.00149 0.00055 0.00145 0.00047 0.00137 0.00077 -0.00024 -0.00003 -0.00104 0.00047 0.00055 0.00041 0.00104 0.00113 0.00099</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="126">-0.00018 -0.00016 0.00003 -0.00006 -0.00008 -0.00025 0.00008 -0.00009 -0.00003 -0.00010 -0.00006 0.00006 -0.00003 -0.00070 -0.00013 0.00012 -0.00012 0.00007 0.00006 0.00004 -0.00006 -0.00010 -0.00003 0.00005 0.00002 0.00000 -0.00023 0.00015 -0.00013 0.00001 -0.00018 0.00015 -0.00035 0.00008 -0.00011 0.00003 -0.00013 -0.00034 -0.00008 0.00050 0.00033 -0.00030 -0.00014 0.00013 0.00005 0.00002 -0.00004 -0.00001 0.00002 -0.00018 0.00015 0.00003 0.00009 -0.00014 0.00031 -0.00020 -0.00013 -0.00015 0.00014 0.00001 0.00021 -0.00005 -0.00016 0.00022 0.00002 -0.00026 -0.00003 0.00001 0.00004 -0.00021 0.00009 -0.00049 -0.00262 -0.00232 -0.00289 0.00103 -0.00251 0.00361 0.00007 0.00049 -0.00008 -0.00014 -0.00072 -0.00054 0.00012 0.00018 0.00084 -0.00097 -0.00022 0.00092 0.00024 0.00120 -0.00035 0.00077 -0.00078 -0.00024 -0.00027 -0.00035 -0.00007 -0.00010 -0.00018 -0.00020 -0.00022 -0.00031 -0.00223 -0.00071 -0.00231 -0.00079 -0.00181 -0.00029 -0.00018 0.00059 -0.00009 0.00068 -0.00012 0.00066 0.00065 -0.00017 -0.00004 -0.00086 -0.00111 -0.00098 -0.00110 0.00246 0.00258 0.00247</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="126">2.39883 2.41788 2.76530 2.59501 1.94492 2.64929 2.61871 1.95909 2.65726 2.55546 2.59862 1.92726 1.92985 2.99792 2.91540 2.09277 2.83537 2.08528 2.08890 2.64980 2.05791 2.87790 2.05450 2.07729 2.08819 2.08821 2.12343 2.00989 2.14548 1.87828 2.12121 2.28332 1.83255 2.07687 2.12190 2.08440 1.97701 1.86890 1.89544 1.94823 1.87692 1.89558 1.95989 1.92647 1.86740 1.90984 1.93386 1.86373 2.10872 1.83564 2.33871 2.15476 2.12735 2.00100 1.93061 2.11059 2.24156 2.12324 2.13352 2.02643 1.94769 2.15298 2.18251 1.90053 1.93891 1.93763 1.90212 1.90198 1.88205 1.23896 -2.88884 -0.84497 -2.00031 0.15507 2.19895 -0.04004 3.10182 -3.07628 0.06558 -3.12915 -0.00181 -0.01413 3.11321 -0.00003 -3.13878 -3.11169 0.03274 -0.00303 -3.11580 0.00185 3.14054 -0.00666 3.12189 -3.14144 -0.01288 -2.14879 1.99821 -0.02333 2.02323 -0.11296 -2.13450 -0.05427 -2.19046 2.07119 -0.13794 3.01646 2.03507 -1.09371 -2.18173 0.97268 1.05752 -2.06496 -3.08009 0.08062 -1.02959 2.13112 0.00302 3.11305 3.12760 -0.04556 0.00817 2.10315 -2.08584 -3.13369 -1.03871 1.05548</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">0.000201 0.000053 0.004405 0.001191</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.255562e-06</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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 11 12 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">10 12 7 12 18 9 13 19 11 13 10 22 23 8 10 15 9 16 17 11 20 14 21 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2695 1.2796 1.4633 1.3732 1.0292 1.4021 1.3857 1.0368 1.4062 1.3523 1.3752 1.0198 1.0212 1.5868 1.5428 1.1074 1.5005 1.1034 1.1054 1.4022 1.089 1.523 1.0872 1.0992 1.105 1.105</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">7 7 12 9 9 13 11 10 10 22 3 3 3 8 8 10 7 7 7 9 9 16 4 4 8 1 1 6 5 5 9 2 2 3 4 4 5 12 12 12 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">12 18 18 13 19 19 13 22 23 23 8 10 15 10 15 15 9 16 17 16 17 17 8 11 11 6 7 7 9 20 20 3 14 14 5 21 21 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">121.6769 115.1499 122.9343 107.6167 121.5465 130.8161 105.0172 118.9912 121.582 119.4255 113.2822 107.0991 108.6049 111.5968 107.521 108.6259 112.3015 110.371 106.9914 109.4242 110.8045 106.7843 120.8199 105.1848 133.9891 123.4572 121.883 114.6564 110.5982 120.9393 128.4393 121.661 122.2337 116.1049 111.5828 123.3596 125.0574 108.8797 111.0906 111.0328 108.9849 108.9752 107.8312</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">12 12 12 18 18 18 7 7 18 18 13 13 19 19 9 9 19 19 13 13 11 11 22 22 23 23 3 3 3 10 10 10 15 15 15 3 3 8 8 15 15 7 7 16 16 17 17 4 4 8 8 2 2 2 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">7 7 7 7 7 7 12 12 12 12 9 9 9 9 13 13 13 13 11 11 13 13 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">8 10 15 8 10 15 2 14 2 14 8 11 8 11 5 21 5 21 9 20 4 21 1 7 1 7 9 16 17 9 16 17 9 16 17 1 6 1 6 1 6 4 11 4 11 4 11 5 20 5 20 24 25 26 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">70.9994 -165.5234 -48.3851 -114.4594 9.0177 126.1561 -2.3537 177.8646 -176.4647 3.7536 -179.3156 -0.0991 -0.8015 178.415 0.0295 -179.8457 -178.2972 1.8275 -0.1183 -178.5097 0.0533 179.9259 -0.4506 178.8911 -180.0351 -0.6935 -123.1026 114.5042 -1.3165 115.9267 -6.4664 -122.2872 -3.0982 -125.4914 118.6879 -7.7756 172.8712 116.7337 -62.6195 -124.9002 55.7466 60.6014 -118.3475 -176.4708 4.5803 -58.9844 122.0667 0.1357 178.3741 179.2004 -2.5611 0.5316 120.5579 -119.4469 -179.688 -59.6618</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.779199"
                                 y3="-1.835842"
                                 z3="0.229928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.412053"
                                 y3="2.374474"
                                 z3="-0.058004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.75138"
                                 y3="0.638071"
                                 z3="0.56401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.013645"
                                 y3="0.817285"
                                 z3="-0.326284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.685901"
                                 y3="-0.631549"
                                 z3="-0.827046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.060995"
                                 y3="-2.631436"
                                 z3="-1.027461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.84898"
                                 y3="-0.37705"
                                 z3="-0.02134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.364847"
                                 y3="-0.659603"
                                 z3="0.898676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.641475"
                                 y3="-0.438668"
                                 z3="0.181004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.666418"
                                 y3="-1.664984"
                                 z3="-0.241285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.687404"
                                 y3="-1.315568"
                                 z3="-0.136681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.451184"
                                 y3="1.996786"
                                 z3="0.470482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.266444"
                                 y3="0.652518"
                                 z3="-0.937923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.472928"
                                 y3="2.922087"
                                 z3="1.058276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.488755"
                                 y3="0.009357"
                                 z3="-1.020063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.331068"
                                 y3="-1.690844"
                                 z3="1.310104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.320741"
                                 y3="-0.006044"
                                 z3="1.801182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.609053"
                                 y3="0.285874"
                                 z3="1.001062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.438558"
                                 y3="1.658474"
                                 z3="-0.276654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.784736"
                                 y3="-2.360106"
                                 z3="0.094313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.805408"
                                 y3="1.45325"
                                 z3="-1.420579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.534431"
                                 y3="-3.506263"
                                 z3="-1.202429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.126218"
                                 y3="-2.541488"
                                 z3="-1.391998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.151543"
                                 y3="3.970237"
                                 z3="0.929701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.454596"
                                 y3="2.82773"
                                 z3="0.571836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.618395"
                                 y3="2.761404"
                                 z3="2.135572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.11119999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12N4O2/c1-5(13)12-7(8(9)14)2-6-3-10-4-11-6/h3-4,7,11-12H,2,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,11,13,12,9,7,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.2,13.1,14.1/rA:26O1O1NNN2NCCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3;s7;s4s8;s1s6s7;s5s9;s2s3;s4s5;s12;s7;s8;s8;s3;s4;s11;s13;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.838703 0.000000 2.699679 2.279428 0.000000 5.506343 2.894965 3.873003 0.000000 6.660708 5.140119 5.754216 2.268551 0.000000 2.272932 5.140049 3.701228 4.673193 5.154875 0.000000 2.432479 2.786240 1.478997 3.116737 4.612925 2.477799 0.000000 3.422833 3.274818 2.504870 2.529874 3.742767 3.103410 1.549078 0.000000 4.636469 3.491113 3.580157 1.404731 2.287585 3.684015 2.499421 1.481096 0.000000 1.220457 4.233703 2.441266 4.439791 5.482556 1.385150 1.541219 2.536994 3.553074 0.000000 5.503529 4.819672 4.900049 2.244763 1.393371 4.071301 3.660619 2.626124 1.401372 4.369073 0.000000 4.063315 1.225455 1.394622 3.745811 5.914505 4.880217 2.497926 3.246186 3.947122 3.736509 5.335564 0.000000 6.641206 4.155807 5.237802 1.403836 1.355384 5.433148 4.340144 3.676142 2.254597 5.494474 2.202417 5.103594 0.000000 4.839199 2.406900 2.445743 5.145535 7.356218 6.097989 3.832373 4.572411 5.384477 4.835343 6.783411 1.498547 6.486613 0.000000 3.195836 2.554451 2.121035 2.719574 4.227975 2.702092 1.129832 2.204020 2.486196 2.190161 3.552995 2.664182 3.810764 4.091507 0.000000 3.295689 4.353247 3.212023 3.435046 4.116360 2.878674 2.211631 1.110798 2.135411 2.529314 2.790401 4.180909 4.377374 5.404160 2.998745 0.000000 3.927675 3.108123 2.497832 2.840758 4.315454 4.099158 2.197153 1.115169 2.134591 3.297356 3.327350 2.986940 4.075974 4.114662 2.935123 1.754940 0.000000 2.263907 3.211025 1.025017 4.838758 6.618919 3.875834 2.140708 3.122257 4.389128 2.497566 5.649029 2.132931 6.198028 2.640345 2.942290 3.556295 3.051082 0.000000 5.500577 1.996303 3.453063 1.020190 3.255409 5.021434 3.072682 2.812070 2.156068 4.548351 3.228643 3.003877 2.188696 4.321861 2.643252 3.868109 2.887479 4.460913 0.000000 5.590225 5.714797 5.457658 3.296558 2.156133 4.015177 4.141229 3.065057 2.237518 4.517587 1.074193 6.088270 3.220785 7.514906 4.191889 2.818962 3.811336 6.075884 4.254268 0.000000 7.543166 4.526836 5.956593 2.193706 2.170933 6.365617 5.193380 4.656238 3.290445 6.407417 3.250335 5.612780 1.079171 6.907945 4.548085 5.423375 4.965097 6.955029 2.636790 4.228280 0.000000 2.528122 6.095286 4.510308 5.661231 5.971328 1.009989 3.414204 4.015641 4.627138 2.081232 4.874306 5.752313 6.357187 6.878608 3.672367 3.617825 4.971406 4.515583 6.030774 4.653001 7.290970 0.000000 3.188556 5.101757 4.071451 4.122635 4.301080 1.007366 2.661932 3.004966 3.165585 2.112964 3.315896 5.081368 4.681668 6.431294 2.603186 2.869505 4.101786 4.459280 4.618679 3.273480 5.605036 1.717496 0.000000 5.881682 2.558876 3.375973 5.372839 7.637954 6.971504 4.636815 5.269592 5.863956 5.776008 7.245158 2.143804 6.621923 1.103829 4.717522 6.193214 4.762613 3.713346 4.437157 8.070809 6.880720 7.799029 7.203804 0.000000 4.724613 3.139937 2.774097 5.894927 8.056685 6.171675 4.172734 5.182322 6.065645 4.903389 7.442653 2.171267 7.223801 1.099636 4.390169 5.940859 4.877985 2.712971 5.101965 8.128403 7.652880 6.852337 6.615380 1.769558 0.000000 4.979157 3.135193 2.780299 5.594294 7.748121 6.443058 4.199166 4.704565 5.675147 5.113572 7.066565 2.172452 6.965996 1.098884 4.697570 5.404002 4.050815 2.723132 4.847077 7.719484 7.458064 7.183375 6.839251 1.770128 1.774514 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8507795 0.5235240 0.3457012</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <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">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <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">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <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">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <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">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <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">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <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">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">26  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="164">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="164">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="164">1.13243 0.85927 0.97005 0.83448 1.06181 1.26648 1.08711 0.21996 0.43260 0.36612 1.13236 0.85937 0.96054 0.84367 1.07686 1.30006 1.05796 0.24728 0.43911 0.36308 1.15918 0.83115 0.82386 0.72378 1.03060 0.95261 1.12324 0.25098 0.09610 0.41542 1.15922 0.83103 0.83615 0.74803 1.02021 1.01379 1.07074 0.19896 0.19336 0.35737 1.15984 0.83036 0.89209 0.74221 1.07048 0.93212 0.89809 0.28434 0.01198 0.26196 1.15911 0.83129 0.82635 0.72147 1.02556 1.01292 1.11413 0.25207 0.25001 0.42189 1.17434 0.81407 0.73357 0.58677 0.85921 0.83265 0.90795 0.00997 0.05417 0.15061 1.17422 0.81414 0.72210 0.68001 0.85709 0.94818 0.89028 0.06214 0.27805 0.14772 1.17434 0.81416 0.75697 0.30407 0.91918 0.80834 0.85473 -0.05558 -0.11242 0.14972 1.17453 0.81402 0.79201 0.23674 0.85209 0.87458 0.76711 0.08507 0.13071 0.11743 1.17433 0.81421 0.75446 0.52608 0.84014 0.94614 0.83698 0.13804 0.22645 0.22318 1.17452 0.81418 0.79763 0.20645 0.86385 0.87117 0.76723 0.05295 0.06371 0.12566 1.17440 0.81432 0.77536 0.42170 0.81056 0.91263 0.84792 0.12755 0.14320 0.20756 1.17414 0.81430 0.72517 0.71530 0.91405 0.91925 0.92594 0.19497 0.21415 0.20205 0.49935 0.22219 0.50881 0.23689 0.50416 0.24394 0.48246 0.17654 0.47193 0.15848 0.52195 0.21054 0.51491 0.22535 0.49231 0.17008 0.49492 0.16423 0.50377 0.23697 0.50626 0.24616 0.50667 0.24957</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.5096 0.2473 0.8544</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6205</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.4102 -72.6860 -79.8010</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.2600 1.7015 5.3856</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.1111 12.6131 5.4980 -2.2600 1.7015 5.3856</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-87.7369 -37.5876 4.4384 -8.8907 67.2838 16.6803 -16.0169 0.6142 -11.2503 -25.8551</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2768.8685 -1277.0668 -318.8302 130.0940 243.3078 88.7464 -36.8931 186.3896 -115.5452 -594.5443 -453.2359 -265.9340 -61.8004 68.9063 47.6677</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="-2.918456"
                                 y3="-1.740465"
                                 z3="0.139517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.270431"
                                 y3="2.368598"
                                 z3="0.149577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.774919"
                                 y3="0.642622"
                                 z3="0.503533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.012675"
                                 y3="0.794998"
                                 z3="-0.366928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.735828"
                                 y3="-0.584279"
                                 z3="-0.872975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.059214"
                                 y3="-2.665678"
                                 z3="-0.916346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.876225"
                                 y3="-0.377144"
                                 z3="-0.038441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.379157"
                                 y3="-0.663633"
                                 z3="0.888847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.678673"
                                 y3="-0.457404"
                                 z3="0.167624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.718101"
                                 y3="-1.650249"
                                 z3="-0.263785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.755339"
                                 y3="-1.294644"
                                 z3="-0.157878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.42031"
                                 y3="1.968694"
                                 z3="0.543479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.249813"
                                 y3="0.673237"
                                 z3="-0.979213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.471494"
                                 y3="2.927397"
                                 z3="1.08694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.494679"
                                 y3="-0.027544"
                                 z3="-1.017467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.33801"
                                 y3="-1.693169"
                                 z3="1.283769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.300432"
                                 y3="0.014963"
                                 z3="1.757839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.711582"
                                 y3="0.305726"
                                 z3="0.765294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.371075"
                                 y3="1.605812"
                                 z3="-0.290868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.897942"
                                 y3="-2.343954"
                                 z3="0.096288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.754191"
                                 y3="1.497695"
                                 z3="-1.477113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.54864"
                                 y3="-3.544394"
                                 z3="-1.0848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.092595"
                                 y3="-2.561807"
                                 z3="-1.229083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.068211"
                                 y3="3.949631"
                                 z3="1.060468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.395118"
                                 y3="2.889542"
                                 z3="0.481516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.739061"
                                 y3="2.673555"
                                 z3="2.128607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.11119999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12N4O2/c1-5(13)12-7(8(9)14)2-6-3-10-4-11-6/h3-4,7,11-12H,2,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,11,13,12,9,7,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.2,13.1,14.1/rA:26O1O1NNN2NCCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3;s7;s4s8;s1s6s7;s5s9;s2s3;s4s5;s12;s7;s8;s8;s3;s4;s11;s13;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.888409 0.000000 2.668200 2.316844 0.000000 5.567864 2.820561 3.889317 0.000000 6.829451 5.080867 5.811059 2.264453 0.000000 2.329731 5.205988 3.670578 4.659897 5.227479 0.000000 2.461915 2.818055 1.463322 3.134894 4.691523 2.457965 0.000000 3.548988 3.187932 2.548493 2.524471 3.791775 3.055457 1.586797 0.000000 4.772906 3.433019 3.640082 1.402075 2.308859 3.680692 2.564451 1.500478 0.000000 1.269506 4.291591 2.418525 4.461900 5.590415 1.375159 1.542832 2.588525 3.625888 0.000000 5.699048 4.761213 4.971288 2.227522 1.406180 4.123812 3.747576 2.672087 1.402188 4.488800 0.000000 4.020633 1.279573 1.373248 3.740560 5.925351 4.872257 2.477421 3.207259 3.953595 3.719826 5.345776 0.000000 6.717519 4.067006 5.239028 1.385724 1.352348 5.451608 4.360338 3.676621 2.249904 5.530877 2.188985 5.080045 0.000000 4.783965 2.456743 2.458815 5.173841 7.396215 6.106568 3.838145 4.589221 5.433775 4.831863 6.833373 1.522974 6.487186 0.000000 3.185500 2.674654 2.097994 2.717829 4.269429 2.699756 1.107380 2.191400 2.512504 2.167481 3.592638 2.697835 3.809695 4.131344 0.000000 3.451973 4.260815 3.244867 3.423489 4.174488 2.781818 2.225877 1.103449 2.137819 2.573782 2.842648 4.129038 4.381731 5.411255 2.960298 0.000000 4.007710 2.907230 2.504860 2.838109 4.368320 4.023151 2.182863 1.105367 2.156725 3.306716 3.378108 2.872749 4.077209 4.076267 2.887271 1.773097 0.000000 2.149719 3.254807 1.029249 4.882613 6.711567 3.793082 2.116798 3.241541 4.495988 2.423189 5.770671 2.117084 6.222267 2.652217 2.864256 3.682989 3.184637 0.000000 5.457370 1.862895 3.384685 1.036752 3.275272 4.954105 3.007689 2.743357 2.135812 4.488393 3.216600 2.935924 2.207526 4.290721 2.583957 3.798681 2.806114 4.412912 0.000000 5.847782 5.678871 5.560677 3.294129 2.176690 4.097319 4.258031 3.129841 2.247393 4.681744 1.089030 6.119331 3.222415 7.589425 4.256300 2.896012 3.882306 6.239802 4.252277 0.000000 7.591007 4.427434 5.935079 2.181553 2.167934 6.388818 5.198610 4.654026 3.291709 6.428661 3.245804 5.574952 1.087212 6.883137 4.537678 5.429031 4.959018 6.946610 2.664227 4.238752 0.000000 2.574783 6.174219 4.483872 5.659384 6.060756 1.019831 3.402717 3.988793 4.638278 2.071369 4.944168 5.749948 6.389422 6.888555 3.672003 3.549169 4.916166 4.427042 5.973248 4.754800 7.327795 0.000000 3.245483 5.122619 4.012548 4.055072 4.323685 1.021247 2.608535 2.882923 3.084913 2.098811 3.296044 5.042841 4.658287 6.415176 2.574674 2.693394 3.964331 4.365704 4.515709 3.278320 5.598110 1.762487 0.000000 5.826514 2.561523 3.366378 5.351896 7.614553 6.977692 4.620542 5.225062 5.853056 5.764970 7.228653 2.147362 6.570878 1.099228 4.755180 6.138481 4.645256 3.712021 4.375875 8.074746 6.808206 7.812333 7.179410 0.000000 4.667026 3.185159 2.770230 5.860989 8.046892 6.186350 4.157693 5.199627 6.086372 4.896689 7.466214 2.179831 7.155477 1.105012 4.378228 5.964988 4.852761 2.687723 4.996112 8.193929 7.542286 6.874471 6.599243 1.794340 0.000000 4.844816 3.178632 2.774009 5.686446 7.845201 6.371895 4.180075 4.732559 5.758884 5.045908 7.152835 2.179120 7.037503 1.105033 4.714974 5.408364 4.055133 2.732397 4.887449 7.815467 7.519720 7.099717 6.759208 1.794249 1.786049 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8585976 0.5146081 0.3405232</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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5886 NPrTT= 30220 LenC2= 5456 LenP2D= 18579.</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= 164 RedAO= T EigKep= 2.32D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26.</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">-680.390826525634</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.307407213954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.083419311680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.593250556477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.285843342523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.632025456800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038774900323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.682419172478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050393715678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.685749111186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003329938708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.686243246396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000494135210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.686275855149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032608753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.686280993790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005138641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.686323403195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042409406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.686323365640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000037555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.686323582170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000216530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.686323648539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.686323658958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.686323659683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.686323659691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.686323659710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-680.686323660</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.779956009687e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.385221746024e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.128844130502e+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=93884453.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101258 IEndB=      101258 NGot=   939524096 MDV=   847885624</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885624 LenY=   847858287</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=  13530 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">-1.38076553e+00 9.72916736e-02 3.36148822e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061305860 -0.004646622 0.029638979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059994460 0.024185615 -0.028486997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002156582 0.001414001 -0.004633040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017156829 -0.013166750 -0.004709321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010805575 0.007969786 -0.008127465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003403254 0.005854901 0.003302512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012306524 0.012359805 -0.007292881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005937281 -0.001596426 0.015775563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008879104 -0.001908048 0.000645160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048607831 0.001125582 -0.030861924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004689149 0.016891175 -0.002711242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047786108 -0.039579421 0.024090194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011049570 -0.012477998 0.009548901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008820735 0.017553398 0.004187251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003976834 -0.004675228 0.013182057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001268030 0.002353086 -0.004402651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003801820 -0.000453258 -0.005952671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002079579 -0.000171637 -0.002079821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008430548 0.004621709 -0.000046639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000448277 -0.009813352 0.002814511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002821564 0.003963409 -0.002482790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007661029 -0.006320791 0.001201170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011538811 0.005435042 -0.003690283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001887973 -0.002456143 -0.000908101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002826411 -0.003088715 -0.001642772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000171404 -0.003373120 0.003642300</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.061305860</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016365770</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">-680.698947127811</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.698974100926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026973115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.698973722943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000377983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.698974240537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000517594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.698974269693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.698974278020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.698974278609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.698974278670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.698974278674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-680.698974279</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.776032368239e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.377513550364e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.125183711889e+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=93884453.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101258 IEndB=      101258 NGot=   939524096 MDV=   847885624</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885624 LenY=   847858287</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=  13530 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="164">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="164">O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1715S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Oct  4 12:49:46 2017</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N N N N C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.230303 -0.280283 -0.406917 -0.428861 -0.083480 -0.614807 -0.123321 -0.573924 0.386479 0.155720 -0.480012 0.262647 -0.235181 -0.799337 0.278467 0.254299 0.251900 0.341000 0.369592 0.267505 0.259743 0.337613 0.340853 0.259262 0.247579 0.243763</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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               <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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N N N N C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.271793 -0.327167 -0.385380 -0.426851 -0.086790 -0.601432 -0.121888 -0.573492 0.379010 0.162542 -0.477549 0.264115 -0.236707 -0.778543 0.282228 0.252825 0.258803 0.353531 0.379708 0.258097 0.256710 0.344117 0.350519 0.263239 0.241224 0.240924</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.54555743e+00 -1.12549641e-01 2.11239560e-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">-3.9284 -0.2861 0.5369</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9752</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.2445 -72.2556 -80.6372</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.1974 2.0918 4.0118</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.1987 13.7902 5.4085 -3.1974 2.0918 4.0118</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-89.3397 -45.9898 3.6583 -11.6513 65.8966 18.9158 -16.5752 1.5709 -13.0763 -25.0542</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2879.7850 -1255.3434 -318.7641 104.9739 260.0513 85.9906 -54.6532 195.4086 -126.9920 -600.8466 -466.9617 -267.4730 -67.8820 69.0711 45.3749</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">-680.6989743</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.018E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.829E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-14.2737661,10.252647,4.0211192,-2.3771533,1.5551676,2.9826814</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H12N4O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5455574 -0.1125496 0.2112396</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.91845603"
                        y3="-1.74046547"
                        z3="0.13951706">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000122962 -0.000006899 0.000015622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000097847 -0.000034319 -0.000114383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000072428 -0.000096890 -0.000011140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000025764 -0.000064482 0.000155920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000162200 0.000058765 -0.000014069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000011409 0.000008311 0.000038033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000241490 -0.000089409 0.000108245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000171464 0.000061222 -0.000096937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000111102 0.000091656 0.000063684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000159627 0.000078808 -0.000064870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000037070 0.000172190 -0.000117715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000203898 -0.000021511 0.000372026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000010776 -0.000178305 -0.000053459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000044125 0.000031600 -0.000142228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000041709 0.000010755 -0.000034331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000009676 -0.000012350 0.000018965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005379 0.000017235 0.000003202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000016695 0.000055577 -0.000080420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004947 -0.000081487 -0.000039069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002016 0.000044281 -0.000004626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000386 -0.000021058 -0.000007501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005058 -0.000016184 0.000003746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000130 0.000016087 0.000019359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000015351 0.000007304 -0.000010788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000018453 -0.000000310 -0.000001776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000039741 -0.000030589 -0.000005488</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.27043055"
                        y3="2.3685981"
                        z3="0.14957666"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.77491949"
                        y3="0.64262239"
                        z3="0.50353279"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.01267451"
                        y3="0.79499778"
                        z3="-0.36692826"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.73582832"
                        y3="-0.5842794"
                        z3="-0.87297488"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.05921431"
                        y3="-2.66567829"
                        z3="-0.91634593"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.87622484"
                        y3="-0.37714388"
                        z3="-0.03844142"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.37915706"
                        y3="-0.66363321"
                        z3="0.88884736"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.67867281"
                        y3="-0.45740444"
                        z3="0.167624"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.71810054"
                        y3="-1.65024931"
                        z3="-0.2637849"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.75533862"
                        y3="-1.29464434"
                        z3="-0.15787817"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.42031027"
                        y3="1.96869386"
                        z3="0.54347908"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.24981346"
                        y3="0.67323697"
                        z3="-0.97921335"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.47149439"
                        y3="2.92739659"
                        z3="1.08693984"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.49467868"
                        y3="-0.02754372"
                        z3="-1.01746739"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.3380096"
                        y3="-1.69316923"
                        z3="1.28376861"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.30043207"
                        y3="0.01496327"
                        z3="1.75783899"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.7115816"
                        y3="0.30572589"
                        z3="0.76529372"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.37107535"
                        y3="1.60581176"
                        z3="-0.29086777"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.89794234"
                        y3="-2.34395403"
                        z3="0.09628826"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.75419071"
                        y3="1.49769454"
                        z3="-1.47711323"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.54864025"
                        y3="-3.54439415"
                        z3="-1.08480043"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.09259505"
                        y3="-2.56180738"
                        z3="-1.22908255"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.06821081"
                        y3="3.94963081"
                        z3="1.06046821"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.39511763"
                        y3="2.88954152"
                        z3="0.48151554"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.7390614"
                        y3="2.67355538"
                        z3="2.12860715"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.11119999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H12N4O2/c1-5(13)12-7(8(9)14)2-6-3-10-4-11-6/h3-4,7,11-12H,2,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,11,13,12,9,7,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.2,13.1,14.1/rA:26O1O1NNN2NCCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3;s7;s4s8;s1s6s7;s5s9;s2s3;s4s5;s12;s7;s8;s8;s3;s4;s11;s13;s6;s6;s14;s14;s14;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000108631</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H12N4O2)]</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="-2.91846"
                        y3="-1.74047"
                        z3="0.13952"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.27043"
                        y3="2.3686"
                        z3="0.14958"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.77492"
                        y3="0.64262"
                        z3="0.50353"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.01268"
                        y3="0.7950"
                        z3="-0.36693"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.73583"
                        y3="-0.58428"
                        z3="-0.87298"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.05921"
                        y3="-2.66568"
                        z3="-0.91635"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.87623"
                        y3="-0.37714"
                        z3="-0.03844"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.37916"
                        y3="-0.66363"
                        z3="0.88885"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.67867"
                        y3="-0.4574"
                        z3="0.16762"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.7181"
                        y3="-1.65025"
                        z3="-0.26379"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.75534"
                        y3="-1.29464"
                        z3="-0.15788"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.42031"
                        y3="1.96869"
                        z3="0.54348"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.24981"
                        y3="0.67324"
                        z3="-0.97921"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.47149"
                        y3="2.9274"
                        z3="1.08694"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.49468"
                        y3="-0.02754"
                        z3="-1.01747"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.33801"
                        y3="-1.69317"
                        z3="1.28377"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.30043"
                        y3="0.01496"
                        z3="1.75784"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.71158"
                        y3="0.30573"
                        z3="0.76529"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.37108"
                        y3="1.60581"
                        z3="-0.29087"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.89794"
                        y3="-2.34395"
                        z3="0.09629"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.75419"
                        y3="1.4977"
                        z3="-1.47711"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.54864"
                        y3="-3.54439"
                        z3="-1.0848"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.0926"
                        y3="-2.56181"
                        z3="-1.22908"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.06821"
                        y3="3.94963"
                        z3="1.06047"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.39512"
                        y3="2.88954"
                        z3="0.48152"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.73906"
                        y3="2.67356"
                        z3="2.12861"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <formula concise="C 8 H 12 N 4 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.11119999999994</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/C8H12N4O2/c1-5(13)12-7(8(9)14)2-6-3-10-4-11-6/h3-4,7,11-12H,2,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,11,13,12,9,7,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.2,13.1,14.1/rA:26O1O1NNN2NCCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3;s7;s4s8;s1s6s7;s5s9;s2s3;s4s5;s12;s7;s8;s8;s3;s4;s11;s13;s6;s6;s14;s14;s14;/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-10104.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=000108631-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000108631</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000335 0.000092 0.035602 0.009588</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.899288e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">894.0276869994</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">384</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.918456"
                                 y3="-1.740465"
                                 z3="0.139517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.270431"
                                 y3="2.368598"
                                 z3="0.149577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.774919"
                                 y3="0.642622"
                                 z3="0.503533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.012675"
                                 y3="0.794998"
                                 z3="-0.366928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.735828"
                                 y3="-0.584279"
                                 z3="-0.872975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.059214"
                                 y3="-2.665678"
                                 z3="-0.916346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.876225"
                                 y3="-0.377144"
                                 z3="-0.038441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.379157"
                                 y3="-0.663633"
                                 z3="0.888847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.678673"
                                 y3="-0.457404"
                                 z3="0.167624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.718101"
                                 y3="-1.650249"
                                 z3="-0.263785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.755339"
                                 y3="-1.294644"
                                 z3="-0.157878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.42031"
                                 y3="1.968694"
                                 z3="0.543479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.249813"
                                 y3="0.673237"
                                 z3="-0.979213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.471494"
                                 y3="2.927397"
                                 z3="1.08694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.494679"
                                 y3="-0.027544"
                                 z3="-1.017467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.33801"
                                 y3="-1.693169"
                                 z3="1.283769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.300432"
                                 y3="0.014963"
                                 z3="1.757839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.711582"
                                 y3="0.305726"
                                 z3="0.765294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.371075"
                                 y3="1.605812"
                                 z3="-0.290868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.897942"
                                 y3="-2.343954"
                                 z3="0.096288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.754191"
                                 y3="1.497695"
                                 z3="-1.477113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.54864"
                                 y3="-3.544394"
                                 z3="-1.0848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.092595"
                                 y3="-2.561807"
                                 z3="-1.229083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.068211"
                                 y3="3.949631"
                                 z3="1.060468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.395118"
                                 y3="2.889542"
                                 z3="0.481516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.739061"
                                 y3="2.673555"
                                 z3="2.128607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.11119999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12N4O2/c1-5(13)12-7(8(9)14)2-6-3-10-4-11-6/h3-4,7,11-12H,2,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,11,13,12,9,7,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.2,13.1,14.1/rA:26O1O1NNN2NCCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3;s7;s4s8;s1s6s7;s5s9;s2s3;s4s5;s12;s7;s8;s8;s3;s4;s11;s13;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.888408 0.000000 2.668199 2.316843 0.000000 5.567864 2.820562 3.889317 0.000000 6.829451 5.080867 5.811058 2.264452 0.000000 2.329731 5.205987 3.670577 4.659897 5.227478 0.000000 2.461914 2.818055 1.463321 3.134895 4.691523 2.457965 0.000000 3.548988 3.187932 2.548492 2.524471 3.791775 3.055457 1.586796 0.000000 4.772906 3.433019 3.640081 1.402075 2.308859 3.680692 2.564451 1.500478 0.000000 1.269505 4.291590 2.418525 4.461901 5.590416 1.375160 1.542832 2.588525 3.625888 0.000000 5.699048 4.761214 4.971288 2.227522 1.406180 4.123812 3.747576 2.672087 1.402188 4.488801 0.000000 4.020633 1.279572 1.373248 3.740560 5.925350 4.872256 2.477421 3.207258 3.953595 3.719826 5.345776 0.000000 6.717519 4.067005 5.239027 1.385723 1.352347 5.451607 4.360337 3.676620 2.249903 5.530876 2.188984 5.080044 0.000000 4.783965 2.456743 2.458816 5.173841 7.396214 6.106568 3.838145 4.589221 5.433775 4.831863 6.833373 1.522974 6.487186 0.000000 3.185499 2.674654 2.097994 2.717830 4.269429 2.699755 1.107380 2.191399 2.512505 2.167480 3.592639 2.697835 3.809695 4.131344 0.000000 3.451973 4.260815 3.244866 3.423489 4.174488 2.781819 2.225877 1.103450 2.137819 2.573783 2.842648 4.129039 4.381730 5.411255 2.960298 0.000000 4.007709 2.907230 2.504860 2.838109 4.368320 4.023150 2.182863 1.105367 2.156725 3.306716 3.378108 2.872749 4.077208 4.076267 2.887271 1.773096 0.000000 2.149719 3.254807 1.029250 4.882614 6.711567 3.793082 2.116799 3.241541 4.495989 2.423189 5.770672 2.117085 6.222266 2.652217 2.864256 3.682989 3.184638 0.000000 5.457369 1.862895 3.384684 1.036752 3.275272 4.954105 3.007689 2.743357 2.135812 4.488393 3.216600 2.935924 2.207526 4.290720 2.583957 3.798681 2.806114 4.412912 0.000000 5.847782 5.678871 5.560676 3.294129 2.176690 4.097318 4.258031 3.129841 2.247393 4.681745 1.089031 6.119331 3.222415 7.589425 4.256299 2.896012 3.882306 6.239802 4.252278 0.000000 7.591007 4.427434 5.935079 2.181553 2.167933 6.388819 5.198610 4.654026 3.291709 6.428662 3.245804 5.574952 1.087213 6.883137 4.537678 5.429031 4.959018 6.946611 2.664228 4.238752 0.000000 2.574783 6.174219 4.483872 5.659384 6.060755 1.019832 3.402717 3.988793 4.638278 2.071369 4.944168 5.749948 6.389422 6.888555 3.672002 3.549169 4.916166 4.427043 5.973247 4.754799 7.327796 0.000000 3.245483 5.122619 4.012548 4.055072 4.323685 1.021247 2.608535 2.882922 3.084914 2.098811 3.296045 5.042841 4.658287 6.415176 2.574673 2.693395 3.964331 4.365705 4.515709 3.278320 5.598110 1.762487 0.000000 5.826514 2.561523 3.366379 5.351897 7.614553 6.977692 4.620543 5.225062 5.853056 5.764970 7.228653 2.147362 6.570878 1.099227 4.755180 6.138481 4.645257 3.712021 4.375875 8.074746 6.808206 7.812333 7.179410 0.000000 4.667026 3.185159 2.770231 5.860989 8.046892 6.186351 4.157693 5.199627 6.086373 4.896689 7.466214 2.179832 7.155477 1.105012 4.378229 5.964989 4.852762 2.687723 4.996112 8.193930 7.542286 6.874472 6.599243 1.794340 0.000000 4.844815 3.178631 2.774009 5.686446 7.845200 6.371894 4.180074 4.732559 5.758883 5.045907 7.152835 2.179120 7.037502 1.105033 4.714973 5.408363 4.055132 2.732397 4.887448 7.815467 7.519720 7.099717 6.759207 1.794249 1.786049 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H12N4O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.457884"
                                 y3="2.362885"
                                 z3="-0.018627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.774018"
                                 y3="-2.215516"
                                 z3="-0.333868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.927855"
                                 y3="-0.250163"
                                 z3="0.083039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.841603"
                                 y3="-1.171104"
                                 z3="-0.181242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.878376"
                                 y3="-0.182215"
                                 z3="-0.143809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.276196"
                                 y3="2.960976"
                                 z3="-0.575559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.748431"
                                 y3="0.593701"
                                 z3="-0.112317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.330619"
                                 y3="0.440156"
                                 z3="1.040938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.675481"
                                 y3="0.036068"
                                 z3="0.512266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.246792"
                                 y3="2.048776"
                                 z3="-0.233651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.944854"
                                 y3="0.631658"
                                 z3="0.522139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.870725"
                                 y3="-1.614392"
                                 z3="-0.063337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.173137"
                                 y3="-1.260596"
                                 z3="-0.554388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.183899"
                                 y3="-2.363633"
                                 z3="0.120134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.26191"
                                 y3="0.305914"
                                 z3="-1.06456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.4265"
                                 y3="1.383487"
                                 z3="1.605327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.057053"
                                 y3="-0.316474"
                                 z3="1.747379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.807222"
                                 y3="0.258579"
                                 z3="0.248112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.043835"
                                 y3="-1.80909"
                                 z3="-0.358428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.248694"
                                 y3="1.570375"
                                 z3="0.983092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.583933"
                                 y3="-2.102036"
                                 z3="-1.10689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.529807"
                                 y3="3.945397"
                                 z3="-0.657127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.690223"
                                 y3="2.676319"
                                 z3="-0.742739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.004061"
                                 y3="-3.437966"
                                 z3="-0.027399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.941447"
                                 y3="-2.022576"
                                 z3="-0.608463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.593424"
                                 y3="-2.20377"
                                 z3="1.133954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.11119999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12N4O2/c1-5(13)12-7(8(9)14)2-6-3-10-4-11-6/h3-4,7,11-12H,2,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,11,13,12,9,7,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.2,13.1,14.1/rA:26O1O1NNN2NCCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3;s7;s4s8;s1s6s7;s5s9;s2s3;s4s5;s12;s7;s8;s8;s3;s4;s11;s13;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8585977 0.5146081 0.3405232</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= 5886 NPrTT= 30220 LenC2= 5456 LenP2D= 18579.</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= 164 RedAO= T EigKep= 2.32D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26.</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">-680.406654564872</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.261485804007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.145168760866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.591249078526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.329763274519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.643346389058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052097310532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.694000301206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050653912148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.698040404377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004040103171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.698764375892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000723971515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.698799023173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034647281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.698814426050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015402877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.698990361184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000175935135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.698989949757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000411428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.698990637668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000687912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.698990652183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.698990692503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.698990693952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.698990694120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.698990694121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.698990694129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-680.698990694</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.776032078647e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.377513714527e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.125183828969e+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=93884725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101530 IEndB=      101530 NGot=   402653184 MDV=   311014440</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014440 LenY=   310987103</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=  13530 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 402652756 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=93790951.</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= 13530 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 7.19D-15 1.23D-09 XBig12= 2.25D+02 5.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 7.19D-15 1.23D-09 XBig12= 1.23D+02 2.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 7.19D-15 1.23D-09 XBig12= 3.21D-01 6.85D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 7.19D-15 1.23D-09 XBig12= 4.19D-04 2.22D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 7.19D-15 1.23D-09 XBig12= 4.59D-08 2.26D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 7.19D-15 1.23D-09 XBig12= 2.99D-12 2.01D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.19D-15 1.23D-09 XBig12= 7.76D-16 2.24D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 373 with 81 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 115.54 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">148.955 -1.616 123.798 9.659 7.927 73.854</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">267.255 5.106 216.134 29.399 26.559 123.971</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">PT1101.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Oct  4 12:54:28 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-18.76496 -18.75430 -14.04818 -14.04307 -14.03417 -13.97636 -10.03352 -10.02334 -9.97434 -9.94156 -9.93592 -9.92975 -9.91501 -9.90889 -0.97824 -0.96412 -0.92212 -0.86482 -0.85690 -0.78733 -0.73652 -0.69400 -0.66202 -0.61726 -0.57186 -0.54932 -0.54299 -0.52688 -0.52220 -0.48754 -0.46785 -0.44233 -0.43188 -0.42545 -0.40830 -0.39880 -0.38700 -0.37931 -0.36715 -0.36466 -0.35949 -0.35618 -0.34777 -0.34291 -0.32394 -0.25917 -0.24314 -0.24098 -0.23461 -0.22608 -0.20253 -0.19747</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="112">-0.05414 -0.04242 -0.01049 0.02061 0.03740 0.05225 0.07350 0.08757 0.09204 0.10160 0.10861 0.11100 0.12846 0.13126 0.13953 0.15297 0.15975 0.16201 0.17193 0.17681 0.18337 0.19013 0.21549 0.21974 0.23466 0.24274 0.24771 0.26026 0.26865 0.27706 0.28290 0.29331 0.30092 0.31245 0.31775 0.32405 0.34410 0.35693 0.36063 0.37762 0.38321 0.39381 0.40305 0.40830 0.42012 0.43591 0.44953 0.45409 0.47124 0.47965 0.48580 0.49368 0.50552 0.53006 0.54727 0.56016 0.57455 0.57664 0.59770 0.61148 0.62659 0.64407 0.66093 0.73687 0.76525 0.77422 0.78428 0.79384 0.81507 0.83041 0.83213 0.84087 0.86643 0.90365 0.90649 0.93709 0.96371 0.97646 0.98871 1.02050 1.03621 1.04836 1.05924 1.08494 1.11896 1.13427 1.14201 1.17450 1.21325 1.26954 1.27920 1.33738 1.35128 1.40613 1.45447 1.49643 1.65460 1.65965 22.36601 22.40097 22.45041 22.48447 22.58600 22.60099 22.63343 22.67738 31.42783 31.46681 31.48655 31.52274 41.52263 41.53377</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N N N N C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.271824 -0.327153 -0.385326 -0.426780 -0.086776 -0.601412 -0.122127 -0.573446 0.378994 0.162617 -0.477577 0.264145 -0.236762 -0.778584 0.282278 0.252800 0.258784 0.353532 0.379693 0.258091 0.256765 0.344115 0.350524 0.263260 0.241239 0.240931</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O N N N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.271824 -0.327153 -0.031794 -0.047087 -0.086776 0.093227 0.160152 -0.061862 0.378994 0.162617 -0.219486 0.264145 0.020003 -0.033154</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.49933969e+00 4.44517301e-01 -2.26102836e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.48954709e+02 -1.61647740e+00 1.23797568e+02 9.65916618e+00 7.92681694e+00 7.38535545e+01</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">-91.1724 -5.4954 -0.0009 -0.0008 0.0005 6.2042 8.6124 45.3880 72.8820</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="72">-91.1699 45.3233 72.8717 83.7742 99.6573 124.8544 129.8344 157.3233 199.7390 280.9096 307.4423 314.9042 345.8298 399.9001 490.3385 562.3665 589.0247 593.4235 599.3716 624.5878 645.7711 656.0512 687.7166 713.6432 745.5971 794.2371 808.9174 835.1353 900.6564 918.8134 945.9518 959.7156 981.8652 989.9262 994.2181 1039.5419 1069.3078 1094.7108 1127.3591 1141.4752 1181.7684 1229.0033 1234.6119 1243.3870 1266.5359 1304.7800 1320.7617 1349.9435 1378.1165 1383.9652 1391.4752 1433.6248 1447.5196 1463.2790 1466.1867 1488.0117 1561.4742 1591.4233 1603.3274 1649.1170 2995.9375 2996.4591 3009.8081 3071.9652 3082.1787 3138.4840 3211.9951 3240.1415 3310.6435 3444.1130 3499.9538 3654.4661</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">1.0321 5.4297 5.7897 4.6127 4.4778 5.5843 5.1837 4.6894 5.5413 5.0377 4.8948 2.7607 3.5783 3.1545 3.0172 1.3774 2.7749 1.3585 3.4581 4.3517 3.0256 3.6452 2.2951 1.3495 3.8607 1.3875 1.4203 2.7021 5.8295 2.7746 3.1656 1.3117 2.0346 3.1801 2.2222 1.6707 1.9356 2.5177 1.7800 2.4114 1.4800 1.4484 1.9843 1.5170 1.5586 1.5753 1.3972 4.1165 1.6521 1.8248 2.3116 2.8289 1.1580 1.1160 1.0471 2.4112 4.6148 2.9039 1.9416 3.1813 1.0742 1.0445 1.0648 1.1007 1.0981 1.0989 1.0979 1.0990 1.0889 1.0782 1.0460 1.1044</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0051 0.0066 0.0181 0.0191 0.0262 0.0513 0.0515 0.0684 0.1303 0.2342 0.2726 0.1613 0.2521 0.2972 0.4274 0.2566 0.5672 0.2819 0.7319 1.0002 0.7434 0.9244 0.6396 0.4049 1.2645 0.5157 0.5476 1.1104 2.7861 1.3801 1.6690 0.7118 1.1557 1.8361 1.2942 1.0638 1.3040 1.7777 1.3329 1.8512 1.2178 1.2890 1.7821 1.3818 1.4731 1.5801 1.4360 4.4199 1.8486 2.0593 2.6370 3.4256 1.4296 1.4079 1.3262 3.1456 6.6294 4.3331 2.9407 5.0975 5.6809 5.5254 5.6833 6.1201 6.1462 6.3772 6.6737 6.7981 7.0316 7.5351 7.5493 8.6900</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.2668 8.7333 5.4681 2.1152 2.2962 15.8934 5.0556 20.0668 0.9674 2.8244 1.3339 2.1284 4.2015 4.4531 29.2124 3.5037 5.4399 221.9294 30.1899 3.6112 19.2652 27.7568 9.7580 102.1374 6.8136 45.7466 10.6745 3.8399 22.9795 5.7567 21.6031 103.5637 0.8836 16.0716 1.7977 8.0842 2.4854 36.8147 18.8822 4.9634 4.4888 3.6767 26.8733 1.6198 6.1542 8.8095 52.8437 14.1299 57.5534 78.7772 124.9688 20.0140 75.9667 15.8054 17.4305 289.5341 84.4055 213.8510 26.5178 232.7244 4.1285 8.4429 27.0403 11.3145 11.4775 6.7308 7.1159 3.6000 512.7160 114.8086 42.1280 58.8634</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        x3="2.012675"
                        y3="0.794998"
                        z3="-0.366928"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.735828"
                        y3="-0.584279"
                        z3="-0.872975"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.059214"
                        y3="-2.665678"
                        z3="-0.916346"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.876225"
                        y3="-0.377144"
                        z3="-0.038441"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.379157"
                        y3="-0.663633"
                        z3="0.888847"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.678673"
                        y3="-0.457404"
                        z3="0.167624"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.718101"
                        y3="-1.650249"
                        z3="-0.263785"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.755339"
                        y3="-1.294644"
                        z3="-0.157878"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.42031"
                        y3="1.968694"
                        z3="0.543479"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.249813"
                        y3="0.673237"
                        z3="-0.979213"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.471494"
                        y3="2.927397"
                        z3="1.08694"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.494679"
                        y3="-0.027544"
                        z3="-1.017467"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.33801"
                        y3="-1.693169"
                        z3="1.283769"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.300432"
                        y3="0.014963"
                        z3="1.757839"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.711582"
                        y3="0.305726"
                        z3="0.765294"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.371075"
                        y3="1.605812"
                        z3="-0.290868"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.897942"
                        y3="-2.343954"
                        z3="0.096288"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.754191"
                        y3="1.497695"
                        z3="-1.477113"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.54864"
                        y3="-3.544394"
                        z3="-1.0848"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.092595"
                        y3="-2.561807"
                        z3="-1.229083"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.068211"
                        y3="3.949631"
                        z3="1.060468"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.395118"
                        y3="2.889542"
                        z3="0.481516"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.739061"
                        y3="2.673555"
                        z3="2.128607"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.11119999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H12N4O2/c1-5(13)12-7(8(9)14)2-6-3-10-4-11-6/h3-4,7,11-12H,2,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,11,13,12,9,7,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.2,13.1,14.1/rA:26O1O1NNN2NCCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3;s7;s4s8;s1s6s7;s5s9;s2s3;s4s5;s12;s7;s8;s8;s3;s4;s11;s13;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
