<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000119451</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.0289"
                        y3="0.3011"
                        z3="-0.0411"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.3965"
                        y3="-2.6643"
                        z3="0.4875"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.1956"
                        y3="0.1458"
                        z3="0.0390"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.9461"
                        y3="-0.6312"
                        z3="0.1879"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.6964"
                        y3="-1.8739"
                        z3="-0.1570"/>
                  <atom elementType="N" id="a6" x3="2.4414" y3="2.4517" z3="0.2302"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.9529"
                        y3="-0.3495"
                        z3="-1.1164"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.9992"
                        y3="0.0250"
                        z3="1.2611"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.2593"
                        y3="0.4309"
                        z3="-1.2381"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.3053"
                        y3="0.7960"
                        z3="1.0874"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.0110"
                        y3="0.0007"
                        z3="-0.6035"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.2498"
                        y3="1.3678"
                        z3="-0.1372"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.2854"
                        y3="-1.3960"
                        z3="-1.0433"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.4037"
                        y3="-0.2211"
                        z3="-2.0578"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.4553"
                        y3="0.4390"
                        z3="2.1192"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.2438"
                        y3="-1.0213"
                        z3="1.4918"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.0781"
                        y3="1.4933"
                        z3="-1.4425"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.8593"
                        y3="0.0346"
                        z3="-2.0639"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.9371"
                        y3="0.6644"
                        z3="1.9717"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.1272"
                        y3="1.8713"
                        z3="0.9643"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.8006"
                        y3="0.0061"
                        z3="-1.6817"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.9444"
                        y3="-0.5650"
                        z3="-0.4770"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
               </bondArray>
               <formula concise="C 6 H 10 N 4 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.08979999999997</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/C6H10N4O2/c7-1-2-10(8-11)9-3-5-12-6-4-9/h2-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,7,8,9,10,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:1.2,7.1,8.2,11.1/rA:22OO1NNN2N1CCCCCC2HHHHHHHHHH/rB:;;s3;s2s4;;s3;s3;s1s7;s1s8;s4;s6s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/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-8615.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=000119451.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000119451</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 3 3 3 4 4 6 7 7 7 8 8 8 9 9 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">9 10 5 4 7 8 5 11 12 9 13 14 10 15 16 17 18 19 20 12 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.429 1.429 1.237 1.389 1.4676 1.4676 1.3136 1.4696 1.1604 1.5266 1.1005 1.0974 1.5266 1.0971 1.099 1.097 1.095 1.0947 1.0969 1.464 1.0986 1.0988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">9 4 4 7 3 3 5 2 3 3 3 9 9 13 3 3 3 10 10 15 1 1 1 7 7 17 1 1 1 8 8 19 4 4 4 12 12 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 3 3 3 4 4 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">10 7 8 8 5 11 11 4 9 13 14 13 14 14 10 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 12 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">110.9372 108.6476 108.3459 110.1972 110.1696 107.2986 113.7736 111.105 109.3794 115.1225 112.1868 103.4656 107.4613 108.6295 109.3992 110.414 112.0263 108.8188 108.3181 107.7837 110.345 109.4524 107.6832 111.629 110.122 107.4881 110.3757 107.7002 109.4573 109.9463 111.6515 107.5901 110.3768 113.0714 109.4024 109.8312 107.7902 106.1547</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A39 A40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1253</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8965</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">10 10 10 9 9 9 7 7 8 8 4 4 4 8 8 8 4 4 4 7 7 7 3 11 3 3 3 5 5 5 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">9 9 9 10 10 10 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">7 17 18 8 19 20 5 11 5 11 9 13 14 9 13 14 10 15 16 10 15 16 2 2 12 21 22 12 21 22 1 17 18 1 17 18 1 17 18 1 19 20 1 19 20 1 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">59.574 -63.6477 179.7941 -59.527 -179.5619 63.7468 -34.3473 89.9998 85.375 -150.2779 176.1392 60.1896 -64.7191 57.5778 -58.3717 176.7196 -176.2722 63.9943 -56.1459 -57.5261 -177.2597 62.6001 -149.4686 90.0035 59.246 -64.2288 177.6948 -178.6262 57.899 -60.1774 -58.1854 63.7601 -176.9283 64.9761 -173.0784 -53.7667 179.7895 -58.265 61.0466 58.0825 176.756 -63.9062 178.7921 -62.5344 56.8034 -64.2894 54.3841 173.722</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">120</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 4278 NPrTT= 22018 LenC2= 4070 LenP2D= 14511.</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= 140 RedAO= T EigKep= 3.60D-03 NBF= 140</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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 16 out of a maximum of 120</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="60">0.00181 0.00759 0.00848 0.01060 0.01425 0.01482 0.02368 0.03374 0.03451 0.04577 0.05130 0.05309 0.05586 0.05857 0.06344 0.06378 0.06386 0.07618 0.08097 0.08259 0.08423 0.08594 0.08792 0.09057 0.10852 0.11553 0.11656 0.13134 0.14508 0.15650 0.16065 0.16568 0.18700 0.21549 0.22123 0.23658 0.24969 0.28371 0.29619 0.33230 0.33435 0.33553 0.33751 0.33854 0.33974 0.34008 0.34038 0.34127 0.34225 0.34276 0.34373 0.35022 0.36534 0.38287 0.39806 0.40880 0.42532 0.64052 0.80753 1.24392</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.99458816D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00020089 0.00000004</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000019 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="110">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="110">2.77907 2.78179 2.42070 2.68299 2.82945 2.83429 2.64571 2.80785 2.25444 2.90927 2.09710 2.08770 2.90771 2.08567 2.09979 2.09956 2.08255 2.08196 2.09864 2.78376 2.08706 2.09387 1.91687 1.97676 1.97067 1.94815 2.06378 2.07670 2.14264 2.00467 1.87935 1.94319 1.89692 1.91893 1.92400 1.90139 1.88304 1.89721 1.93265 1.91953 1.92431 1.90685 1.93785 1.91838 1.84566 1.91598 1.93054 1.91437 1.94098 1.84514 1.91813 1.93130 1.91350 1.91380 1.96153 1.90786 1.85028 1.90684 1.92964 1.90649 3.13480 3.13437 1.04298 -1.08037 3.13771 -1.03568 -3.13272 1.08645 -0.97908 2.14973 1.25674 -1.89763 -3.00319 1.17529 -0.91910 1.03255 -1.07216 3.11664 3.00650 0.92549 -1.16936 -1.02603 -3.10704 1.08130 3.12000 -0.00830 1.08979 -1.03049 -3.08349 -2.06519 2.09771 0.04472 -1.02883 1.09593 -3.07231 1.09108 -3.06735 -0.95240 -3.09559 -0.97083 1.14411 1.01345 3.05870 -1.11138 3.08022 -1.15771 0.95539 -1.09909 0.94616 3.05926</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="110">0.00001 0.00003 0.00011 -0.00001 -0.00002 -0.00003 0.00001 0.00007 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00005 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="110">0.00002 0.00002 0.00006 -0.00003 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00008 0.00004 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00005 -0.00001 0.00002 0.00003 0.00010 0.00001 0.00003 0.00003 0.00004 0.00000 -0.00004 -0.00003 -0.00010 -0.00010 0.00003 0.00004 0.00005 0.00001 0.00003 -0.00009 -0.00013 -0.00011 -0.00008 -0.00006 -0.00003 0.00009 0.00010 0.00014 -0.00021 -0.00022 -0.00018 -0.00017 -0.00019 -0.00017 -0.00017 -0.00018 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 -0.00004 -0.00002 0.00000 -0.00005 -0.00003 -0.00001 -0.00007 -0.00005 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="110">0.00003 0.00007 0.00010 -0.00010 -0.00008 -0.00010 0.00005 0.00015 -0.00003 -0.00005 -0.00001 0.00002 -0.00008 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00005 0.00004 -0.00004 0.00005 0.00007 0.00010 0.00000 0.00014 -0.00014 -0.00012 0.00000 0.00004 0.00003 0.00003 -0.00008 -0.00003 -0.00003 0.00002 0.00005 -0.00001 0.00002 -0.00005 -0.00001 -0.00002 -0.00001 0.00001 0.00004 -0.00001 0.00002 -0.00003 0.00001 -0.00005 0.00005 -0.00001 -0.00004 -0.00010 0.00010 -0.00003 0.00000 0.00006 0.00002 -0.00011 0.00000 0.00001 0.00003 -0.00003 0.00004 0.00006 -0.00006 -0.00031 0.00018 -0.00007 0.00020 0.00013 0.00012 -0.00003 -0.00009 -0.00010 -0.00018 -0.00016 -0.00014 0.00003 0.00006 0.00007 0.00005 0.00032 0.00045 0.00058 0.00050 0.00018 0.00031 0.00023 0.00003 0.00001 0.00003 0.00010 0.00008 0.00010 0.00004 0.00002 0.00004 -0.00002 -0.00008 -0.00009 -0.00002 -0.00008 -0.00009 -0.00008 -0.00013 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="110">0.00005 0.00009 0.00016 -0.00013 -0.00007 -0.00010 0.00003 0.00017 -0.00002 -0.00008 -0.00001 0.00002 -0.00009 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00005 0.00003 -0.00006 0.00013 0.00010 0.00013 0.00003 0.00013 -0.00016 -0.00012 0.00001 0.00004 0.00001 0.00006 -0.00009 -0.00003 0.00001 0.00000 0.00004 -0.00003 0.00005 -0.00006 0.00001 -0.00004 -0.00002 0.00001 0.00004 -0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00004 -0.00001 -0.00004 -0.00008 0.00005 -0.00004 0.00002 0.00009 0.00012 -0.00011 0.00003 0.00004 0.00008 -0.00003 0.00000 0.00004 -0.00016 -0.00041 0.00022 -0.00003 0.00025 0.00014 0.00015 -0.00011 -0.00022 -0.00021 -0.00026 -0.00022 -0.00017 0.00012 0.00016 0.00021 -0.00016 0.00010 0.00028 0.00041 0.00031 0.00001 0.00014 0.00005 0.00005 0.00001 0.00003 0.00014 0.00010 0.00013 0.00008 0.00004 0.00006 -0.00006 -0.00010 -0.00009 -0.00007 -0.00011 -0.00010 -0.00014 -0.00018 -0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="110">2.77912 2.78188 2.42086 2.68286 2.82937 2.83419 2.64574 2.80802 2.25442 2.90919 2.09708 2.08772 2.90762 2.08568 2.09978 2.09955 2.08255 2.08194 2.09864 2.78373 2.08701 2.09390 1.91680 1.97689 1.97078 1.94827 2.06380 2.07683 2.14247 2.00454 1.87936 1.94323 1.89693 1.91899 1.92391 1.90136 1.88305 1.89721 1.93269 1.91949 1.92436 1.90679 1.93786 1.91834 1.84564 1.91598 1.93058 1.91437 1.94100 1.84510 1.91812 1.93128 1.91354 1.91380 1.96149 1.90778 1.85033 1.90680 1.92966 1.90658 3.13493 3.13426 1.04301 -1.08033 3.13779 -1.03571 -3.13272 1.08649 -0.97924 2.14932 1.25696 -1.89767 -3.00294 1.17543 -0.91895 1.03244 -1.07237 3.11643 3.00624 0.92527 -1.16952 -1.02591 -3.10688 1.08151 3.11984 -0.00819 1.09007 -1.03008 -3.08318 -2.06518 2.09786 0.04476 -1.02878 1.09594 -3.07228 1.09122 -3.06725 -0.95228 -3.09551 -0.97079 1.14418 1.01339 3.05860 -1.11148 3.08015 -1.15782 0.95529 -1.09924 0.94598 3.05909</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">0.000114 0.000017 0.000789 0.000201</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">-4.557280e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 3 3 3 4 4 6 7 7 7 8 8 8 9 9 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">9 10 5 4 7 8 5 11 12 9 13 14 10 15 16 17 18 19 20 12 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4706 1.4721 1.281 1.4198 1.4973 1.4998 1.4001 1.4859 1.193 1.5395 1.1097 1.1048 1.5387 1.1037 1.1112 1.111 1.102 1.1017 1.1106 1.4731 1.1044 1.108</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">9 4 4 7 3 3 5 2 3 3 3 9 9 13 3 3 3 10 10 15 1 1 1 7 7 17 1 1 1 8 8 19 4 4 4 12 12 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 3 3 3 4 4 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">10 7 8 8 5 11 11 4 9 13 14 13 14 14 10 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 12 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">109.8283 113.2599 112.9113 111.6206 118.2457 118.9859 122.7641 114.8589 107.6791 111.3368 108.6853 109.9465 110.2371 108.9418 107.8903 108.7023 110.7324 109.9809 110.2549 109.2544 111.0307 109.915 105.7487 109.7774 110.6115 109.6855 111.21 105.7185 109.9006 110.6552 109.6354 109.6529 112.3873 109.3123 106.0132 109.2539 110.5605 109.2339</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.611</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">10 10 10 9 9 9 7 7 8 8 4 4 4 8 8 8 4 4 4 7 7 7 3 11 3 3 3 5 5 5 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">9 9 9 10 10 10 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">7 17 18 8 19 20 5 11 5 11 9 13 14 9 13 14 10 15 16 10 15 16 2 2 12 21 22 12 21 22 1 17 18 1 17 18 1 17 18 1 19 20 1 19 20 1 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">59.7586 -61.9005 179.7776 -59.3401 -179.4918 62.2492 -56.0971 123.1707 72.0059 -108.7264 -172.0701 67.3389 -52.6606 59.161 -61.43 178.5705 172.2596 53.0265 -66.9992 -58.7872 -178.0202 61.9541 178.763 -0.4753 62.4404 -59.0428 -176.6709 -118.3267 120.1902 2.562 -58.9475 62.792 -176.0305 62.5142 -175.7462 -54.5687 -177.3642 -55.6246 65.5529 58.0662 175.2505 -63.6776 176.4837 -66.332 54.7399 -62.9734 54.2109</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.0289"
                                 y3="0.3011"
                                 z3="-0.0411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.3965"
                                 y3="-2.6643"
                                 z3="0.4875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.1956"
                                 y3="0.1458"
                                 z3="0.0390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.9461"
                                 y3="-0.6312"
                                 z3="0.1879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.6964"
                                 y3="-1.8739"
                                 z3="-0.1570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="2.4414" y3="2.4517" z3="0.2302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.9529"
                                 y3="-0.3495"
                                 z3="-1.1164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.9992"
                                 y3="0.0250"
                                 z3="1.2611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.2593"
                                 y3="0.4309"
                                 z3="-1.2381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.3053"
                                 y3="0.7960"
                                 z3="1.0874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.0110"
                                 y3="0.0007"
                                 z3="-0.6035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.2498"
                                 y3="1.3678"
                                 z3="-0.1372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.2854"
                                 y3="-1.3960"
                                 z3="-1.0433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.4037"
                                 y3="-0.2211"
                                 z3="-2.0578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.4553"
                                 y3="0.4390"
                                 z3="2.1192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.2438"
                                 y3="-1.0213"
                                 z3="1.4918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.0781"
                                 y3="1.4933"
                                 z3="-1.4425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.8593"
                                 y3="0.0346"
                                 z3="-2.0639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.9371"
                                 y3="0.6644"
                                 z3="1.9717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.1272"
                                 y3="1.8713"
                                 z3="0.9643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.8006"
                                 y3="0.0061"
                                 z3="-1.6817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.9444"
                                 y3="-0.5650"
                                 z3="-0.4770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 10 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.08979999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H10N4O2/c7-1-2-10(8-11)9-3-5-12-6-4-9/h2-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,7,8,9,10,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:1.2,7.1,8.2,11.1/rA:22OO1NNN2N1CCCCCC2HHHHHHHHHH/rB:;;s3;s2s4;;s3;s3;s1s7;s1s8;s4;s6s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2657163 0.7389864 0.5762855</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="140">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="140">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="140">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  H  1S|2S|14  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="140">1.13230 0.85946 0.94323 0.88157 1.17169 1.31598 0.95924 0.38331 0.44953 0.12499 1.13269 0.85885 0.99310 0.91136 1.05930 1.23752 1.01256 0.31179 0.35281 0.30707 1.15949 0.83057 0.85022 0.77872 0.88058 1.16773 0.94897 0.04317 0.33749 0.06059 1.15942 0.83045 0.86691 0.70600 0.93202 0.90208 1.19317 0.08682 -0.00819 0.35917 1.16020 0.82971 0.94845 0.84145 1.00674 0.88086 0.89653 0.18381 0.01968 0.16901 1.16039 0.82961 0.95246 0.73217 0.83383 1.05552 0.84249 0.20619 0.15944 0.20331 1.17420 0.81416 0.73043 0.60262 0.88432 0.94862 0.84680 0.12487 0.16079 0.10847 1.17427 0.81411 0.73716 0.59458 0.87911 0.94771 0.83845 0.08386 0.18152 0.11122 1.17432 0.81414 0.74236 0.60680 0.86216 0.95745 0.80295 0.11339 0.17942 0.09699 1.17433 0.81417 0.74600 0.59251 0.86687 0.92793 0.82772 0.11717 0.15180 0.10867 1.17423 0.81414 0.73869 0.63265 0.89394 0.86361 0.92833 0.11897 0.12890 0.13139 1.17458 0.81386 0.78451 0.27124 0.80132 0.92895 0.81334 0.19594 0.12293 0.18879 0.51035 0.23180 0.51766 0.26534 0.51393 0.24281 0.51589 0.25906 0.51936 0.28196 0.51891 0.25254 0.51803 0.25195 0.51759 0.27205 0.50830 0.23699 0.50527 0.20990</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3311 -0.5883 -1.9882</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0997</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.3105 -87.0172 -62.4628</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.8979 -5.9894 0.8559</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.7137 -11.4203 13.1340 -5.8979 -5.9894 0.8559</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">51.1534 -4.0354 1.5992 -33.0788 -16.6943 -9.1551 -7.2049 1.2674 -4.2958 -1.4139</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1639.3399 -913.6424 -336.6058 -40.0053 -23.2279 -28.9244 -7.3385 -0.5961 -2.1910 -447.9571 -273.8800 -188.6425 3.6386 -17.3724 1.7055</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="-3.170101"
                                 y3="0.470897"
                                 z3="0.033864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.089526"
                                 y3="-2.572052"
                                 z3="0.039755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.349046"
                                 y3="-0.001369"
                                 z3="-0.245666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.906735"
                                 y3="-0.663169"
                                 z3="-0.217343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.926004"
                                 y3="-2.036415"
                                 z3="0.054629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.533616"
                                 y3="2.051126"
                                 z3="1.303028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.316626"
                                 y3="-0.610266"
                                 z3="-1.212556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.955748"
                                 y3="0.158355"
                                 z3="1.11666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.545778"
                                 y3="0.31362"
                                 z3="-1.288336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.201054"
                                 y3="1.051388"
                                 z3="0.977763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.139499"
                                 y3="0.119567"
                                 z3="-0.491878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.361805"
                                 y3="1.1833"
                                 z3="0.502648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.625716"
                                 y3="-1.625788"
                                 z3="-0.888992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.830595"
                                 y3="-0.681596"
                                 z3="-2.202095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.216812"
                                 y3="0.641934"
                                 z3="1.778665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.236272"
                                 y3="-0.829688"
                                 z3="1.540634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.245617"
                                 y3="1.306814"
                                 z3="-1.685677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.322136"
                                 y3="-0.125866"
                                 z3="-1.935333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.732019"
                                 y3="1.130217"
                                 z3="1.939875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.89829"
                                 y3="2.063148"
                                 z3="0.634252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.069576"
                                 y3="0.57025"
                                 z3="-1.497735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.97415"
                                 y3="-0.609009"
                                 z3="-0.475562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 10 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.08979999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H10N4O2/c7-1-2-10(8-11)9-3-5-12-6-4-9/h2-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,7,8,9,10,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:1.2,7.1,8.2,11.1/rA:22OO1NNN2N1CCCCCC2HHHHHHHHHH/rB:;;s3;s2s4;;s3;s3;s1s7;s1s8;s4;s6s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 6.076450 0.000000 2.873938 3.554787 0.000000 4.239081 2.260293 1.419778 0.000000 4.802616 1.280981 2.420195 1.400052 0.000000 6.053122 4.813195 3.862762 3.510794 4.566280 0.000000 2.481501 4.125379 1.497278 2.436510 2.944324 5.313712 0.000000 2.484651 4.229484 1.499843 2.433785 3.079921 3.974038 2.479164 0.000000 1.470622 5.619339 2.451940 3.744461 4.402214 5.961069 1.539521 2.887267 0.000000 1.472062 5.693702 2.456625 3.745175 4.490567 4.849987 2.888045 1.538696 2.407975 0.000000 5.347120 2.744074 2.503618 1.485851 2.533673 2.666071 3.605112 3.488475 4.756451 4.676381 0.000000 5.597255 3.793557 3.051578 2.458671 3.553704 1.193000 4.437302 3.526142 5.296068 4.589424 1.473102 0.000000 2.762767 3.944744 2.163907 2.791246 2.751419 5.968642 1.109737 2.766706 2.183414 3.314070 4.169030 5.072273 0.000000 3.435265 4.138456 2.126550 2.637782 3.164486 5.574188 1.104763 3.425685 2.183407 3.872066 3.519682 4.580926 1.802209 0.000000 3.434458 4.321193 2.128201 2.636229 3.384063 3.126804 3.424179 1.103688 3.865019 2.178604 3.313674 2.927552 3.774118 4.239683 0.000000 2.775171 4.043439 2.159664 2.776813 2.887878 4.750537 2.763089 1.111160 3.320397 2.187710 4.053149 4.251552 2.586218 3.767563 1.805998 0.000000 2.123735 6.067634 2.716976 3.996769 4.925954 5.685721 2.182216 3.291780 1.111040 2.676031 4.697229 5.102191 3.101474 2.494545 4.069372 3.999063 0.000000 2.063245 6.258664 3.421949 4.596034 5.065258 7.036768 2.186120 3.872368 1.102036 3.335998 5.654490 6.321776 2.494482 2.566666 4.901667 4.114431 1.809363 0.000000 2.063855 6.369030 3.425731 4.594601 5.192576 5.383359 3.869165 2.185712 3.335096 1.101724 5.537736 5.292965 4.101458 4.904488 2.567232 2.497575 3.662295 4.116214 0.000000 2.124436 6.143385 2.727020 4.003272 5.011887 4.482098 3.300935 2.179298 2.678886 1.110551 4.620543 4.351995 4.000352 4.088821 2.481310 3.102949 2.464700 3.663589 1.808346 0.000000 5.459842 3.498333 2.782833 2.124365 3.242267 3.201968 3.597402 4.019615 4.627223 4.959623 1.104424 2.112524 4.341466 3.236392 3.995936 4.703205 4.381636 5.454046 5.931782 4.745321 0.000000 6.259196 2.213967 3.386106 2.084182 2.552155 3.230135 4.353610 4.309074 5.655215 5.625994 1.108031 2.131721 4.729009 4.178788 4.102272 4.673478 5.690406 6.481325 6.435807 5.666814 1.803814 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3231054 0.6466247 0.5069794</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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 4278 NPrTT= 22018 LenC2= 4053 LenP2D= 14283.</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= 140 RedAO= T EigKep= 4.21D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22.</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">-602.910044290223</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.876440220203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.033604070020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.726565204008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.149875016195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.532368798647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.194196405361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.094500042676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.562131244029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.078460269886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.016039772790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.102648793117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024188523232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.104451607206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001802814089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.104520432570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068825364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.104560876794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040444224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.104564520317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003643523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.104566201654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001681337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.104566874953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000673299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.104602417910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035542957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.104602629852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000211942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.104602594604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.104602637400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.104602643666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.104602643954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.104602644075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.104602644092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.104602644090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-603.104602644</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.017214567839e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.886330970445e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.430933719926e+02</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=50193999.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79074 IEndB=       79074 NGot=   939524096 MDV=   890731638</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731638 LenY=   890711597</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=   9870 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">-1.30248832e-01 -2.31454530e-01 -7.82224115e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029701382 -0.011713352 0.001141081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041146837 -0.053608676 0.010028372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035589361 0.013756824 -0.005977039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042011503 0.092904415 0.006955636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035905510 -0.081143061 -0.007359072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012690316 0.065200311 0.021675016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037266379 0.009925568 -0.025653904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008906282 0.009160399 0.016990124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005999329 0.009048155 -0.013505706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004334429 0.004153284 0.010355768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037360394 0.004701128 0.010073201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012291276 -0.060718060 -0.021476929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006022722 -0.004064674 0.002670557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006866064 -0.000883760 -0.001628540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005583834 0.001532815 0.001148483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001641263 -0.008763602 0.000452154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004065154 0.010336723 -0.001792672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003743291 -0.003679799 -0.001994782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003788275 -0.002553896 0.003130859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005783305 0.009181057 -0.000524328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006988499 0.000900784 -0.006008558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003957630 -0.003672585 0.001300280</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.092904415</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.024600304</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">-603.183959092385</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.183998705198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039612812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.183996228970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002476228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.183999129201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002900232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.183999206972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.183999251191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.183999253720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.183999254076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.183999254167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.183999254161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-603.183999254</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.004748676579e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.833796266394e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.177377301632e+02</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=50193999.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79074 IEndB=       79074 NGot=   939524096 MDV=   890731638</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731638 LenY=   890711597</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=   9870 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="140">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="140">O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="140">-18.807907 -18.777312 -14.138028 -14.115522 -14.066421 -14.038154 -10.002275 -9.972055 -9.960655 -9.958676 -9.950619 -9.947677 -1.072432 -0.963518 -0.945245 -0.859696 -0.818358 -0.739575 -0.723915 -0.670110 -0.612633 -0.589909 -0.538945 -0.515299 -0.492005 -0.481364 -0.444879 -0.442866 -0.437800 -0.433323 -0.406627 -0.403476 -0.394349 -0.375265 -0.356608 -0.341971 -0.338624 -0.325354 -0.321380 -0.312360 -0.277001 -0.262227 -0.240675 -0.223364 -0.202959 -0.122290 -0.046850 -0.029541 0.016431 0.056653 0.064965 0.080970 0.084019 0.089531 0.101254 0.103752 0.114999 0.123130 0.131445 0.137798 0.146196 0.146454 0.167492 0.170286 0.176688 0.180145 0.188409 0.190720 0.200047 0.226729 0.238340 0.267758 0.279530 0.296383 0.298520 0.312663 0.318243 0.322924 0.331914 0.340583 0.355648 0.368852 0.390409 0.392127 0.410880 0.439814 0.449243 0.460274 0.476201 0.501473 0.546456 0.560972 0.572738 0.585178 0.611418 0.636273 0.693146 0.708760 0.718439 0.730940 0.738661 0.774796 0.811562 0.831935 0.861141 0.881326 0.896549 0.915113 0.933473 0.951638 0.993711 0.997032 1.037328 1.076891 1.087878 1.096432 1.114505 1.139470 1.148740 1.169438 1.195593 1.230009 1.292492 1.336307 1.438081 1.458410 1.604292 1.690087 22.381157 22.451144 22.527566 22.576449 22.579317 22.624094 31.269893 31.394378 31.466248 31.483213 41.448620 41.505775</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.004748676579D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1796.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-28T12:43:35.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N N N N C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.221310 -0.177052 -0.057533 -0.027842 0.063561 0.024572 -0.395287 -0.361982 -0.349985 -0.327167 -0.424843 -0.095462 0.257851 0.216998 0.243256 0.225058 0.198689 0.228552 0.230021 0.210363 0.254712 0.284830</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>
               <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">-1.1074 0.6196 -2.9129</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1773</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.6235 -84.7995 -64.9581</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1751 -5.2436 -2.2277</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.8298 -8.0058 11.8356 -0.1751 -5.2436 -2.2277</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">35.8844 19.9929 -13.6956 -35.3870 -6.1594 -26.4509 -15.6424 -4.0795 -13.4425 -14.8334</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1919.8471 -843.8825 -387.4958 68.3665 -104.2418 76.1009 -105.3625 -99.7261 -91.7359 -491.4777 -334.8141 -199.6182 -48.6217 -59.8732 -0.5880</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">-603.1839993</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.593E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.016E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.8473606,-5.9521271,8.7994877,-0.1301557,-3.8984526,-1.6562771</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H10N4O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4356743 0.243773 -1.1460136</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.17010114"
                        y3="0.47089748"
                        z3="0.0338639">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000036521 -0.000009147 -0.000007464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000116133 -0.000021762 0.000001446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000034700 -0.000050695 0.000014746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000075291 0.000031184 0.000010984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000111897 0.000016078 0.000025463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002063 -0.000012482 -0.000030527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000002049 0.000020455 0.000036062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000015447 0.000014524 -0.000037799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000033900 -0.000018051 -0.000027678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000047472 0.000003967 0.000014028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000087305 0.000025945 -0.000021908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000010812 0.000012104 0.000018184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004192 -0.000000819 -0.000002467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001690 -0.000007581 -0.000006053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001189 0.000008332 0.000002730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005125 0.000010681 0.000007378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002970 -0.000011603 -0.000002181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001172 -0.000006302 -0.000000474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000120 0.000004316 -0.000012249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005707 0.000003669 -0.000008481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000009583 -0.000009971 0.000018233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000012987 -0.000002843 0.000008026</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.08952572"
                        y3="-2.57205167"
                        z3="0.03975493"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.34904631"
                        y3="-0.0013687"
                        z3="-0.24566568"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.90673482"
                        y3="-0.6631693"
                        z3="-0.21734338"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.92600364"
                        y3="-2.03641507"
                        z3="0.05462913"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.53361592"
                        y3="2.05112619"
                        z3="1.30302811"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.31662571"
                        y3="-0.61026568"
                        z3="-1.21255584"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.95574822"
                        y3="0.15835503"
                        z3="1.11665996"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.54577799"
                        y3="0.31362045"
                        z3="-1.28833643"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.20105396"
                        y3="1.05138756"
                        z3="0.97776339"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.13949916"
                        y3="0.11956732"
                        z3="-0.4918778"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.36180477"
                        y3="1.18329998"
                        z3="0.50264784"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.62571581"
                        y3="-1.62578817"
                        z3="-0.88899169"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.83059464"
                        y3="-0.68159644"
                        z3="-2.20209494"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.21681159"
                        y3="0.64193401"
                        z3="1.77866526"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.23627179"
                        y3="-0.82968794"
                        z3="1.54063431"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.24561705"
                        y3="1.30681438"
                        z3="-1.68567716"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.32213568"
                        y3="-0.12586582"
                        z3="-1.93533323"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.73201915"
                        y3="1.13021745"
                        z3="1.93987489"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.8982905"
                        y3="2.06314751"
                        z3="0.63425168"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.0695755"
                        y3="0.57025035"
                        z3="-1.49773491"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.97415002"
                        y3="-0.60900894"
                        z3="-0.47556231"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.08979999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H10N4O2/c7-1-2-10(8-11)9-3-5-12-6-4-9/h2-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,7,8,9,10,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:1.2,7.1,8.2,11.1/rA:22OO1NNN2N1CCCCCC2HHHHHHHHHH/rB:;;s3;s2s4;;s3;s3;s1s7;s1s8;s4;s6s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000119451</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Aug-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">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H10N4O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.1701"
                        y3="0.4709"
                        z3="0.03386"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.08953"
                        y3="-2.57205"
                        z3="0.03976"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.34905"
                        y3="-0.00137"
                        z3="-0.24567"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.90674"
                        y3="-0.66317"
                        z3="-0.21734"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.9260"
                        y3="-2.03641"
                        z3="0.05463"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.53362"
                        y3="2.05113"
                        z3="1.30303"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.31663"
                        y3="-0.61027"
                        z3="-1.21256"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.95575"
                        y3="0.15836"
                        z3="1.11666"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.54578"
                        y3="0.31362"
                        z3="-1.28834"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.20105"
                        y3="1.05139"
                        z3="0.97776"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.1395"
                        y3="0.11957"
                        z3="-0.49188"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.36181"
                        y3="1.1833"
                        z3="0.50265"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.62572"
                        y3="-1.62579"
                        z3="-0.88899"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.8306"
                        y3="-0.6816"
                        z3="-2.20209"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.21681"
                        y3="0.64193"
                        z3="1.77867"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.23627"
                        y3="-0.82969"
                        z3="1.54063"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.24562"
                        y3="1.30681"
                        z3="-1.68568"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.32214"
                        y3="-0.12587"
                        z3="-1.93533"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.73202"
                        y3="1.13022"
                        z3="1.93988"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.89829"
                        y3="2.06315"
                        z3="0.63425"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.06958"
                        y3="0.57025"
                        z3="-1.49774"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.97415"
                        y3="-0.60901"
                        z3="-0.47556"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
               </bondArray>
               <formula concise="C 6 H 10 N 4 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.08979999999997</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/C6H10N4O2/c7-1-2-10(8-11)9-3-5-12-6-4-9/h2-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,7,8,9,10,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:1.2,7.1,8.2,11.1/rA:22OO1NNN2N1CCCCCC2HHHHHHHHHH/rB:;;s3;s2s4;;s3;s3;s1s7;s1s8;s4;s6s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/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-24149.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=000119451-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">000119451</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000184 0.000057 0.031319 0.009264</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">-2.333765e-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">712.3996724867</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="-3.170101"
                                 y3="0.470897"
                                 z3="0.033864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.089526"
                                 y3="-2.572052"
                                 z3="0.039755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.349046"
                                 y3="-0.001369"
                                 z3="-0.245666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.906735"
                                 y3="-0.663169"
                                 z3="-0.217343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.926004"
                                 y3="-2.036415"
                                 z3="0.054629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.533616"
                                 y3="2.051126"
                                 z3="1.303028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.316626"
                                 y3="-0.610266"
                                 z3="-1.212556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.955748"
                                 y3="0.158355"
                                 z3="1.11666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.545778"
                                 y3="0.31362"
                                 z3="-1.288336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.201054"
                                 y3="1.051388"
                                 z3="0.977763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.139499"
                                 y3="0.119567"
                                 z3="-0.491878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.361805"
                                 y3="1.1833"
                                 z3="0.502648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.625716"
                                 y3="-1.625788"
                                 z3="-0.888992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.830595"
                                 y3="-0.681596"
                                 z3="-2.202095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.216812"
                                 y3="0.641934"
                                 z3="1.778665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.236272"
                                 y3="-0.829688"
                                 z3="1.540634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.245617"
                                 y3="1.306814"
                                 z3="-1.685677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.322136"
                                 y3="-0.125866"
                                 z3="-1.935333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.732019"
                                 y3="1.130217"
                                 z3="1.939875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.89829"
                                 y3="2.063148"
                                 z3="0.634252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.069576"
                                 y3="0.57025"
                                 z3="-1.497735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.97415"
                                 y3="-0.609009"
                                 z3="-0.475562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 10 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.08979999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H10N4O2/c7-1-2-10(8-11)9-3-5-12-6-4-9/h2-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,7,8,9,10,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:1.2,7.1,8.2,11.1/rA:22OO1NNN2N1CCCCCC2HHHHHHHHHH/rB:;;s3;s2s4;;s3;s3;s1s7;s1s8;s4;s6s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 6.076450 0.000000 2.873939 3.554787 0.000000 4.239080 2.260294 1.419777 0.000000 4.802616 1.280981 2.420195 1.400052 0.000000 6.053122 4.813195 3.862762 3.510793 4.566279 0.000000 2.481501 4.125380 1.497278 2.436510 2.944325 5.313712 0.000000 2.484651 4.229485 1.499844 2.433785 3.079921 3.974038 2.479165 0.000000 1.470622 5.619339 2.451940 3.744461 4.402214 5.961069 1.539520 2.887267 0.000000 1.472062 5.693703 2.456626 3.745175 4.490567 4.849987 2.888045 1.538697 2.407974 0.000000 5.347120 2.744074 2.503618 1.485851 2.533673 2.666071 3.605112 3.488474 4.756451 4.676381 0.000000 5.597255 3.793557 3.051578 2.458671 3.553704 1.193000 4.437303 3.526142 5.296068 4.589425 1.473102 0.000000 2.762766 3.944745 2.163907 2.791246 2.751420 5.968642 1.109737 2.766706 2.183413 3.314070 4.169030 5.072274 0.000000 3.435264 4.138456 2.126549 2.637782 3.164487 5.574188 1.104763 3.425685 2.183406 3.872065 3.519682 4.580927 1.802208 0.000000 3.434458 4.321193 2.128201 2.636228 3.384063 3.126805 3.424179 1.103687 3.865018 2.178603 3.313674 2.927552 3.774118 4.239683 0.000000 2.775171 4.043439 2.159664 2.776813 2.887878 4.750537 2.763088 1.111160 3.320396 2.187710 4.053149 4.251552 2.586218 3.767562 1.805998 0.000000 2.123735 6.067634 2.716976 3.996769 4.925954 5.685721 2.182215 3.291780 1.111040 2.676031 4.697228 5.102192 3.101474 2.494544 4.069371 3.999062 0.000000 2.063244 6.258665 3.421949 4.596035 5.065258 7.036768 2.186120 3.872368 1.102037 3.335998 5.654490 6.321776 2.494481 2.566666 4.901667 4.114431 1.809363 0.000000 2.063855 6.369030 3.425732 4.594600 5.192576 5.383359 3.869165 2.185712 3.335096 1.101725 5.537736 5.292965 4.101458 4.904487 2.567231 2.497575 3.662294 4.116214 0.000000 2.124437 6.143385 2.727021 4.003272 5.011887 4.482097 3.300936 2.179298 2.678887 1.110551 4.620543 4.351995 4.000352 4.088821 2.481310 3.102950 2.464700 3.663589 1.808346 0.000000 5.459843 3.498333 2.782833 2.124365 3.242267 3.201968 3.597403 4.019615 4.627224 4.959623 1.104424 2.112525 4.341467 3.236392 3.995936 4.703206 4.381637 5.454047 5.931782 4.745321 0.000000 6.259196 2.213967 3.386105 2.084182 2.552154 3.230135 4.353610 4.309074 5.655214 5.625994 1.108030 2.131721 4.729010 4.178788 4.102272 4.673478 5.690406 6.481325 6.435807 5.666814 1.803814 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H10N4O2</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="3.149168"
                                 y3="0.16983"
                                 z3="-0.259428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.496426"
                                 y3="-2.036251"
                                 z3="-0.688054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.326859"
                                 y3="-0.07781"
                                 z3="0.223033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.013522"
                                 y3="-0.534843"
                                 z3="0.121696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.270322"
                                 y3="-1.666254"
                                 z3="-0.661954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.333063"
                                 y3="2.717679"
                                 z3="0.047004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.273227"
                                 y3="-1.12655"
                                 z3="0.719395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.822981"
                                 y3="0.561099"
                                 z3="-1.039975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.632399"
                                 y3="-0.448597"
                                 z3="0.970705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.19907"
                                 y3="1.183566"
                                 z3="-0.745865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.079524"
                                 y3="0.191122"
                                 z3="0.859507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.224883"
                                 y3="1.585553"
                                 z3="0.407333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.390096"
                                 y3="-1.946917"
                                 z3="-0.018748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.875185"
                                 y3="-1.545383"
                                 z3="1.661011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.110154"
                                 y3="1.347577"
                                 z3="-1.342391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.906768"
                                 y3="-0.190282"
                                 z3="-1.854274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.527643"
                                 y3="0.320405"
                                 z3="1.765735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.387487"
                                 y3="-1.192878"
                                 z3="1.271327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.644998"
                                 y3="1.593276"
                                 z3="-1.666236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.089677"
                                 y3="1.991699"
                                 z3="0.007978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.84832"
                                 y3="0.180668"
                                 z3="1.939409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.014915"
                                 y3="-0.375364"
                                 z3="0.680987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 10 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.08979999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H10N4O2/c7-1-2-10(8-11)9-3-5-12-6-4-9/h2-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,7,8,9,10,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:1.2,7.1,8.2,11.1/rA:22OO1NNN2N1CCCCCC2HHHHHHHHHH/rB:;;s3;s2s4;;s3;s3;s1s7;s1s8;s4;s6s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3231055 0.6466247 0.5069794</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= 4278 NPrTT= 22018 LenC2= 4053 LenP2D= 14283.</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= 140 RedAO= T EigKep= 4.21D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22.</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">-602.961787413209</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.960142820804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001644592405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.085228118330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125085297526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-602.083970221344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.001257896986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.079622733112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.995652511768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.136071276392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056448543280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.161832257687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025760981295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.181376298138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019544040451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.183652150649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002275852511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.183816281689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164131040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.183825013985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008732297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.184030060835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000205046850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.184028023294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002037541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.184030337574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002314280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.184030351837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.184030379323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.184030384095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.184030384519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.184030384571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.184030384588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-603.184030385</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.004746559426e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.833796064172e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.177377053581e+02</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=50194231.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79306 IEndB=       79306 NGot=   402653184 MDV=   353860494</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   353860494 LenY=   353840453</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=   9870 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 402652820 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=50121518.</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= 9870 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 6.20D-15 1.45D-09 XBig12= 1.87D+02 6.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 6.20D-15 1.45D-09 XBig12= 1.81D+02 4.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 6.20D-15 1.45D-09 XBig12= 1.07D+00 1.53D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 6.20D-15 1.45D-09 XBig12= 9.91D-04 4.06D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">46 vectors produced by pass 4 Test12= 6.20D-15 1.45D-09 XBig12= 9.44D-08 4.87D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 6.20D-15 1.45D-09 XBig12= 5.62D-12 2.31D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.20D-15 1.45D-09 XBig12= 7.52D-16 3.86D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 317 with 69 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 96.84 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">106.173 4.474 107.343 2.985 -0.347 77.009</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">177.225 28.745 223.328 14.931 10.716 136.600</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">PT733.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-28T12:46:45.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-18.80790 -18.77732 -14.13803 -14.11553 -14.06643 -14.03816 -10.00228 -9.97206 -9.96066 -9.95867 -9.95062 -9.94767 -1.07243 -0.96352 -0.94525 -0.85970 -0.81836 -0.73958 -0.72391 -0.67011 -0.61263 -0.58991 -0.53895 -0.51530 -0.49201 -0.48137 -0.44488 -0.44286 -0.43780 -0.43332 -0.40662 -0.40348 -0.39435 -0.37525 -0.35661 -0.34197 -0.33862 -0.32536 -0.32138 -0.31236 -0.27700 -0.26223 -0.24067 -0.22337 -0.20296</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="95">-0.12229 -0.04685 -0.02955 0.01642 0.05665 0.06497 0.08097 0.08402 0.08954 0.10126 0.10375 0.11499 0.12315 0.13146 0.13781 0.14620 0.14646 0.16749 0.17028 0.17671 0.18015 0.18841 0.19072 0.20006 0.22671 0.23832 0.26773 0.27952 0.29638 0.29854 0.31264 0.31824 0.32290 0.33189 0.34058 0.35564 0.36885 0.39039 0.39211 0.41091 0.43980 0.44923 0.46028 0.47622 0.50147 0.54645 0.56100 0.57275 0.58517 0.61137 0.63624 0.69312 0.70876 0.71843 0.73091 0.73867 0.77478 0.81154 0.83190 0.86113 0.88132 0.89654 0.91510 0.93347 0.95160 0.99372 0.99702 1.03734 1.07687 1.08788 1.09643 1.11450 1.13946 1.14874 1.16945 1.19560 1.23000 1.29248 1.33629 1.43807 1.45843 1.60430 1.69009 22.38115 22.45114 22.52756 22.57644 22.57931 22.62409 31.26990 31.39437 31.46624 31.48321 41.44862 41.50577</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N N N N C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.241986 -0.251197 -0.077264 -0.100103 0.096261 -0.012366 -0.357645 -0.348134 -0.305129 -0.309447 -0.379581 -0.084077 0.242269 0.223498 0.242744 0.235992 0.200545 0.226004 0.227503 0.207008 0.278181 0.286926</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O N N N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.241986 -0.251197 -0.077264 -0.100103 0.096261 -0.012366 0.108122 0.130602 0.121419 0.125064 0.185527 -0.084077</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">5.71632394e-01 -2.93621142e-01 1.07214383e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.06173208e+02 4.47423480e+00 1.07342970e+02 2.98542942e+00 -3.47415049e-01 7.70090152e+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">-4.1458 -0.0009 -0.0008 -0.0007 7.7464 10.3093 29.8422 37.7650 78.4380</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="60">29.4486 37.6763 78.4146 94.3362 171.0344 230.6655 235.4140 262.1862 332.0395 338.6604 352.6796 368.9924 396.5566 425.5047 470.8223 526.4958 603.3864 669.7699 739.0468 797.5859 828.0308 839.7306 900.8106 928.0295 934.3064 1013.5327 1031.1850 1046.0050 1053.7792 1078.2079 1094.7788 1136.1857 1169.2169 1181.5529 1248.3180 1250.9853 1278.0291 1282.6593 1307.9030 1326.1652 1346.8804 1353.0655 1364.4379 1373.4221 1433.4285 1444.7956 1454.3209 1454.6880 1468.1564 2199.8646 2957.3450 2961.3262 2971.0964 2972.7825 2994.0808 3061.7430 3062.0402 3070.8596 3089.3890 3094.8388</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">4.2158 5.8130 8.3155 4.8825 5.9048 3.6470 1.9286 3.7139 7.2469 6.1306 4.0418 2.2390 5.0683 3.2942 3.1454 3.4089 7.6963 2.8731 4.0648 4.0642 4.9217 1.5714 2.2279 3.7973 3.8817 2.2818 2.2830 2.9843 1.9735 4.3906 2.4107 4.1718 2.9234 1.0735 1.2937 1.2167 1.3900 1.2334 1.5029 1.2764 1.2824 3.5581 1.6451 1.3023 1.0893 1.0808 1.0907 1.0822 1.0931 12.4061 1.0675 1.0681 1.0648 1.0619 1.0576 1.0990 1.1007 1.0976 1.0972 1.0983</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0022 0.0049 0.0301 0.0256 0.1018 0.1143 0.0630 0.1504 0.4707 0.4143 0.2962 0.1796 0.4696 0.3514 0.4108 0.5567 1.6509 0.7594 1.3081 1.5233 1.9882 0.6529 1.0651 1.9268 1.9964 1.3810 1.4303 1.9238 1.2912 3.0073 1.7023 3.1730 2.3547 0.8830 1.1878 1.1218 1.3376 1.1956 1.5147 1.3226 1.3707 3.8380 1.8045 1.4474 1.3187 1.3292 1.3591 1.3493 1.3883 35.3735 5.5007 5.5186 5.5382 5.5292 5.5859 6.0701 6.0804 6.0986 6.1699 6.1977</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">2.8684 4.1112 4.0124 2.4607 3.6221 11.6771 3.1418 10.6946 0.3408 2.2865 0.2878 5.4547 3.3437 6.1296 4.7833 13.1693 18.5612 5.5667 0.2722 6.9682 98.1916 0.3455 3.3266 36.4544 12.4950 2.5423 8.1506 31.6771 23.0591 55.1886 7.2724 0.0971 68.7796 2.2745 17.4341 11.6443 2.8607 2.1714 6.5388 0.7447 12.6605 118.0163 18.6524 4.8492 20.5183 4.1896 14.9370 6.1551 14.9681 9.5382 37.8608 31.0700 24.1777 75.7600 16.6152 24.3363 9.1295 16.3730 26.7147 23.1256</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
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               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-603.054273</scalar>
                  </list>
               </property>
               <property>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                        id="a18"
                        x3="-3.322136"
                        y3="-0.125866"
                        z3="-1.935333"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.732019"
                        y3="1.130217"
                        z3="1.939875"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.89829"
                        y3="2.063148"
                        z3="0.634252"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.069576"
                        y3="0.57025"
                        z3="-1.497735"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.97415"
                        y3="-0.609009"
                        z3="-0.475562"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.08979999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H10N4O2/c7-1-2-10(8-11)9-3-5-12-6-4-9/h2-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,7,8,9,10,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:1.2,7.1,8.2,11.1/rA:22OO1NNN2N1CCCCCC2HHHHHHHHHH/rB:;;s3;s2s4;;s3;s3;s1s7;s1s8;s4;s6s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
