<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000169078</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Sep-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">#popt=(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="3.7440"
                        y3="0.5423"
                        z3="-0.0029"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.6980"
                        y3="2.6279"
                        z3="0.0023"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.6389"
                        y3="-0.9250"
                        z3="0.0013"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.9785"
                        y3="-1.7841"
                        z3="-0.0020"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.4799"
                        y3="0.8903"
                        z3="-0.0007"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.3760"
                        y3="-1.3310"
                        z3="-0.0014"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.1859"
                        y3="0.8636"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0704"
                        y3="-0.8930"
                        z3="-0.0013"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.1891"
                        y3="0.4251"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.3766"
                        y3="-1.4195"
                        z3="0.0064"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.6000"
                        y3="0.0825"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.9153"
                        y3="1.4195"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.4834"
                        y3="-0.4984"
                        z3="-0.0008"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.8665"
                        y3="-1.8409"
                        z3="-0.8773"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.8533"
                        y3="-1.8308"
                        z3="0.9019"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.7337"
                        y3="-2.7687"
                        z3="-0.0026"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.6157"
                        y3="1.8974"
                        z3="-0.0025"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.5244"
                        y3="-2.3358"
                        z3="-0.0016"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.9722"
                        y3="1.5071"
                        z3="0.0002"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
               </bondArray>
               <formula concise="C 6 H 6 N 4 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.08919999999995</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/C6H6N4O3/c11-2-1-7-4-3(8-2)5(12)10-6(13)9-4/h7-10H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,8,12,13,4,5,6,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1/rA:19O1O1O1NNNNC3C3CC3C3C3HHHHHH/rB:;;;;;;s4s6;s5s8;s4;s1s5s10;s2s7s9;s3s6s7;s10;s10;s4;s5;s6;s7;/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-20488.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=000169078.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">000169078</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">0 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">11 12 13 8 10 16 9 11 17 8 13 18 12 13 19 9 12 11 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.2329 1.2278 1.2317 1.3763 1.4449 1.0146 1.3721 1.381 1.0162 1.3771 1.3855 1.0157 1.3869 1.3941 1.0161 1.3434 1.4861 1.5185 1.0948 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">8 8 10 9 9 11 8 8 13 12 12 13 4 4 6 5 5 8 4 4 4 11 11 14 1 1 5 2 2 7 3 3 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">10 16 16 11 17 17 13 18 18 13 19 19 6 9 9 8 12 12 11 14 15 14 15 15 5 10 10 7 9 9 6 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">125.0331 116.3875 118.5782 124.3824 117.4986 118.119 124.5168 116.9468 118.5364 125.9514 117.0736 116.975 121.1047 119.2122 119.6831 120.9566 118.1812 120.8622 113.0739 109.3405 109.3486 108.1462 108.1238 108.7135 122.3049 120.3565 117.3386 123.8241 121.8056 114.3703 122.7986 122.5851 114.6162</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 16 16 8 8 8 16 16 16 11 11 17 17 9 9 17 17 13 13 18 18 8 8 18 18 13 13 19 19 12 12 19 19 4 4 6 6 5 5 8 8 4 4 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 8 8 8 8 13 13 13 13 12 12 12 12 13 13 13 13 9 9 9 9 12 12 12 12 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">6 9 6 9 11 14 15 11 14 15 8 12 8 12 1 10 1 10 4 9 4 9 3 7 3 7 2 9 2 9 3 6 3 6 5 12 5 12 2 7 2 7 1 5 1 5 1 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">-179.5952 0.3947 0.0009 179.9908 -0.6776 -121.2277 119.8497 179.7344 59.1843 -59.7383 -0.1013 179.9499 179.8345 -0.1143 179.8676 -0.2259 -0.0679 179.8385 -179.9964 0.0137 0.026 -179.9638 -179.8777 0.0244 0.0996 -179.9983 -179.885 0.0408 0.0388 179.9646 179.8491 -0.0533 -0.0748 -179.9771 0.0355 179.9829 -179.9745 -0.027 -0.1219 179.9506 179.9292 0.0017 -179.5263 0.5653 -58.2988 121.7929 59.2516 -120.6568</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">111</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">114</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">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 4095 NPrTT= 21612 LenC2= 3821 LenP2D= 13740.</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= 142 RedAO= T EigKep= 1.47D-03 NBF= 142</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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 4 out of a maximum of 111</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="51">0.00872 0.01166 0.01327 0.01469 0.01584 0.01757 0.01810 0.01838 0.01857 0.01942 0.01957 0.02001 0.02179 0.02280 0.04358 0.06733 0.10415 0.11502 0.12747 0.16012 0.16073 0.16218 0.20580 0.22555 0.23501 0.23583 0.23859 0.24847 0.25002 0.25090 0.26009 0.30133 0.32093 0.34272 0.34307 0.38029 0.39308 0.43514 0.44956 0.45001 0.45037 0.45323 0.45806 0.46221 0.48882 0.49803 0.50441 0.53719 0.88668 0.90269 0.91584</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.19560686D-05.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00125548 0.00000272 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000259 0.00000078 0.00000078</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="101">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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="101">2.38849 2.40399 2.38148 2.60305 2.79873 1.92816 2.67814 2.60285 1.94116 2.64275 2.67241 1.93114 2.69895 2.64529 1.93544 2.62446 2.72842 2.92471 2.09296 2.09343 2.13426 2.09867 2.05025 2.17446 2.02844 2.08029 2.16370 2.12330 1.99618 2.22138 2.03843 2.02338 2.08369 2.11588 2.08362 2.08924 2.06840 2.12554 2.01268 1.93121 1.93221 1.85536 1.85554 1.86936 2.16419 2.07921 2.03978 2.11827 2.17547 1.98945 2.12803 2.17248 1.98268 -3.13466 0.00765 0.00130 -3.13957 -0.01259 -2.11879 2.09463 3.13448 1.02828 -1.04149 -0.00369 3.13970 3.13838 -0.00141 3.14086 -0.00191 -0.00123 3.13919 -3.14064 0.00025 0.00145 -3.14085 3.14137 -0.00002 -0.00069 3.14111 3.14058 0.00024 -0.00097 -3.14132 3.14156 -0.00023 -0.00007 3.14132 0.00090 3.14063 -3.13997 -0.00024 -0.00053 3.13977 -3.14028 0.00002 -3.13322 0.00948 -0.98620 2.15650 1.00152 -2.13897</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="101">-0.00035 -0.00085 -0.00070 -0.00035 -0.00017 0.00008 -0.00004 -0.00036 -0.00012 -0.00081 0.00068 -0.00005 0.00046 -0.00119 -0.00019 -0.00004 0.00012 -0.00028 -0.00024 -0.00024 0.00031 -0.00030 -0.00001 -0.00005 -0.00013 0.00018 0.00023 -0.00012 -0.00011 -0.00018 -0.00039 0.00057 0.00050 -0.00028 -0.00022 0.00008 -0.00012 0.00004 -0.00017 -0.00009 -0.00010 0.00015 0.00016 0.00008 0.00002 -0.00013 0.00010 -0.00005 0.00002 0.00003 -0.00056 0.00047 0.00009 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00012 -0.00011 0.00011 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="101">0.00045 0.00107 0.00015 -0.00185 0.00037 -0.00029 0.00181 -0.00194 -0.00010 -0.00077 0.00169 -0.00004 0.00186 -0.00231 -0.00031 0.00066 -0.00218 -0.00055 -0.00028 -0.00029 0.00021 0.00002 -0.00023 -0.00002 -0.00147 0.00149 0.00051 0.00100 -0.00151 -0.00112 -0.00106 0.00217 0.00094 0.00017 -0.00111 -0.00067 0.00013 0.00053 -0.00006 -0.00034 -0.00037 0.00018 0.00017 0.00051 0.00101 -0.00137 0.00036 -0.00180 0.00095 0.00084 -0.00203 0.00169 0.00034 0.00003 0.00004 0.00022 0.00022 -0.00001 0.00007 -0.00011 -0.00019 -0.00011 -0.00029 -0.00020 -0.00012 -0.00004 0.00004 0.00002 0.00022 -0.00015 0.00006 0.00005 0.00005 0.00008 0.00008 -0.00016 -0.00005 -0.00019 -0.00008 -0.00029 -0.00002 -0.00016 0.00011 0.00015 0.00004 0.00003 -0.00009 0.00006 -0.00003 0.00006 -0.00003 0.00020 -0.00007 0.00029 0.00001 0.00008 -0.00011 -0.00027 -0.00047 0.00047 0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="101">-0.00050 -0.00143 -0.00079 0.00041 -0.00049 0.00047 -0.00095 0.00036 -0.00013 -0.00136 0.00083 -0.00003 0.00034 -0.00150 -0.00017 -0.00015 0.00136 -0.00035 -0.00051 -0.00050 0.00115 -0.00136 0.00021 -0.00017 -0.00025 0.00042 0.00063 -0.00065 0.00002 -0.00003 -0.00242 0.00245 0.00157 -0.00112 -0.00045 0.00059 -0.00068 0.00009 -0.00082 -0.00104 -0.00101 0.00096 0.00113 0.00105 -0.00048 0.00011 0.00037 0.00051 -0.00022 -0.00028 -0.00136 0.00133 0.00004 0.00024 -0.00002 0.00058 0.00031 -0.00033 -0.00021 -0.00021 -0.00065 -0.00053 -0.00054 -0.00004 0.00011 0.00000 0.00015 0.00106 -0.00033 0.00101 -0.00037 -0.00023 0.00003 0.00013 0.00039 0.00089 -0.00037 0.00056 -0.00071 0.00149 -0.00111 0.00155 -0.00106 -0.00033 0.00097 -0.00039 0.00092 0.00023 0.00007 -0.00003 -0.00019 -0.00220 0.00051 -0.00205 0.00066 -0.00083 0.00048 -0.00198 -0.00067 0.00016 0.00147</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="101">-0.00005 -0.00036 -0.00064 -0.00144 -0.00012 0.00018 0.00087 -0.00158 -0.00023 -0.00213 0.00253 -0.00007 0.00220 -0.00381 -0.00048 0.00051 -0.00081 -0.00090 -0.00079 -0.00079 0.00136 -0.00134 -0.00002 -0.00019 -0.00172 0.00191 0.00114 0.00035 -0.00149 -0.00114 -0.00348 0.00462 0.00250 -0.00094 -0.00156 -0.00008 -0.00055 0.00063 -0.00088 -0.00138 -0.00138 0.00114 0.00130 0.00156 0.00053 -0.00126 0.00073 -0.00129 0.00073 0.00056 -0.00339 0.00301 0.00038 0.00027 0.00001 0.00079 0.00053 -0.00034 -0.00014 -0.00033 -0.00084 -0.00064 -0.00083 -0.00024 0.00000 -0.00004 0.00020 0.00107 -0.00010 0.00087 -0.00031 -0.00018 0.00008 0.00022 0.00047 0.00073 -0.00043 0.00036 -0.00079 0.00121 -0.00113 0.00139 -0.00095 -0.00018 0.00101 -0.00036 0.00083 0.00029 0.00004 0.00003 -0.00021 -0.00200 0.00043 -0.00176 0.00067 -0.00075 0.00036 -0.00225 -0.00113 0.00062 0.00174</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="101">2.38843 2.40363 2.38084 2.60161 2.79861 1.92834 2.67901 2.60126 1.94092 2.64062 2.67494 1.93107 2.70115 2.64148 1.93496 2.62497 2.72761 2.92381 2.09216 2.09264 2.13562 2.09732 2.05023 2.17427 2.02671 2.08220 2.16485 2.12365 1.99469 2.22024 2.03495 2.02800 2.08619 2.11493 2.08206 2.08916 2.06785 2.12617 2.01180 1.92983 1.93084 1.85649 1.85684 1.87092 2.16472 2.07795 2.04051 2.11698 2.17620 1.99001 2.12464 2.17549 1.98305 -3.13439 0.00766 0.00209 -3.13904 -0.01293 -2.11893 2.09430 3.13364 1.02764 -1.04232 -0.00393 3.13970 3.13834 -0.00121 -3.14126 -0.00201 -0.00037 3.13888 -3.14081 0.00033 0.00167 -3.14038 -3.14108 -0.00045 -0.00032 3.14031 -3.14140 -0.00090 0.00041 3.14091 3.14138 0.00078 -0.00043 -3.14104 0.00119 3.14068 -3.13994 -0.00045 -0.00253 3.14020 3.14115 0.00069 -3.13397 0.00985 -0.98845 2.15537 1.00214 -2.13723</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">0.001189 0.000255 0.005532 0.001255</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.246035e-05</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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">11 12 13 8 10 16 9 11 17 8 13 18 12 13 19 9 12 11 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.2639 1.2721 1.2602 1.3775 1.481 1.0203 1.4172 1.3774 1.0272 1.3985 1.4142 1.0219 1.4282 1.3998 1.0242 1.3888 1.4438 1.5477 1.1075 1.1078</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =   -0.0004|-DE/DX =   -0.0009|-DE/DX =   -0.0007|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0008|-DE/DX =    0.0007|-DE/DX =    0.0|-DE/DX =    0.0005|-DE/DX =   -0.0012|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">8 8 10 9 9 11 8 8 13 12 12 13 4 4 6 5 5 8 4 4 4 11 11 14 1 1 5 2 2 7 3 3 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">10 16 16 11 17 17 13 18 18 13 19 19 6 9 9 8 12 12 11 14 15 14 15 15 5 10 10 7 9 9 6 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">122.2839 120.2447 117.4706 124.5875 116.2208 119.1917 123.9709 121.6563 114.3728 127.2757 116.7933 115.9309 119.3866 121.2308 119.3826 119.7049 118.5105 121.7845 115.3183 110.6503 110.7078 106.3041 106.3147 107.1064 123.9991 119.1298 116.871 121.3678 124.6452 113.987 121.9271 124.4738 113.5992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0004|-DE/DX =    0.0006|-DE/DX =    0.0005|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0006|-DE/DX =    0.0005|-DE/DX =    0.0001</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 16 16 8 8 8 16 16 16 11 11 17 17 9 9 17 17 13 13 18 18 8 8 18 18 13 13 19 19 12 12 19 19 4 4 6 6 5 5 8 8 4 4 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 8 8 8 8 13 13 13 13 12 12 12 12 13 13 13 13 9 9 9 9 12 12 12 12 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">6 9 6 9 11 14 15 11 14 15 8 12 8 12 1 10 1 10 4 9 4 9 3 7 3 7 2 9 2 9 3 6 3 6 5 12 5 12 2 7 2 7 1 5 1 5 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">-179.6031 0.4383 0.0744 -179.8842 -0.7216 -121.3978 120.0132 179.5924 58.9162 -59.6727 -0.2115 179.8918 179.8161 -0.0805 -180.0423 -0.1092 -0.0707 179.8623 -179.9452 0.0142 0.0833 -179.9573 -180.0126 -0.0013 -0.0392 179.9721 -180.0579 0.0135 -0.0557 180.0157 179.9984 -0.0133 -0.0039 -180.0155 0.0517 179.9449 -179.9069 -0.0137 -0.0305 179.8954 180.0751 0.001 -179.5201 0.5434 -56.505 123.5586 57.3827</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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.7440"
                                 y3="0.5423"
                                 z3="-0.0029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.6980"
                                 y3="2.6279"
                                 z3="0.0023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.6389"
                                 y3="-0.9250"
                                 z3="0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.9785"
                                 y3="-1.7841"
                                 z3="-0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.4799"
                                 y3="0.8903"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.3760"
                                 y3="-1.3310"
                                 z3="-0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.1859"
                                 y3="0.8636"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.0704"
                                 y3="-0.8930"
                                 z3="-0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.1891"
                                 y3="0.4251"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.3766"
                                 y3="-1.4195"
                                 z3="0.0064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.6000"
                                 y3="0.0825"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.9153"
                                 y3="1.4195"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.4834"
                                 y3="-0.4984"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.8665"
                                 y3="-1.8409"
                                 z3="-0.8773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.8533"
                                 y3="-1.8308"
                                 z3="0.9019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.7337"
                                 y3="-2.7687"
                                 z3="-0.0026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.6157"
                                 y3="1.8974"
                                 z3="-0.0025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.5244"
                                 y3="-2.3358"
                                 z3="-0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.9722"
                                 y3="1.5071"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 6 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.08919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H6N4O3/c11-2-1-7-4-3(8-2)5(12)10-6(13)9-4/h7-10H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,8,12,13,4,5,6,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1/rA:19O1O1O1NNNNC3C3CC3C3C3HHHHHH/rB:;;;;;;s4s6;s5s8;s4;s1s5s10;s2s7s9;s3s6s7;s10;s10;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6279261 0.5964891 0.4377445</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  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>
                     </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="142">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="142">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="142">1.13247 0.85922 0.97303 0.84222 1.08928 1.28157 1.02731 0.23808 0.40614 0.36514 1.13244 0.85925 0.96847 0.84966 1.29375 1.06447 1.05050 0.44009 0.20988 0.37973 1.13246 0.85924 0.97168 0.83944 1.06658 1.27138 1.06680 0.23094 0.40882 0.38348 1.15898 0.83135 0.80862 0.70580 0.94816 0.96900 1.23977 0.07772 0.17633 0.48950 1.15906 0.83114 0.82599 0.71407 0.97557 1.01670 1.16647 0.03288 0.19794 0.46233 1.15902 0.83121 0.82433 0.70755 0.97001 1.00005 1.19977 0.05097 0.19478 0.46530 1.15912 0.83111 0.83275 0.70138 1.00357 0.98016 1.16634 0.13535 0.09570 0.46482 1.17419 0.81424 0.76691 0.11239 0.82495 0.93788 0.86098 -0.05715 0.03697 0.17643 1.17402 0.81429 0.74248 0.29437 0.84139 0.91158 0.94638 -0.04562 -0.02432 0.24168 1.17424 0.81422 0.74005 0.62998 0.78599 0.91159 0.98442 0.06998 0.14489 0.21798 1.17443 0.81420 0.78860 0.21439 0.86364 0.89619 0.76316 0.05105 0.16365 0.15862 1.17439 0.81409 0.78793 0.16129 0.87330 0.89197 0.78053 0.14218 0.08260 0.16563 1.17435 0.81445 0.78931 0.10200 0.87653 0.85865 0.80913 0.08687 0.20232 0.14787 0.51467 0.22503 0.51481 0.22501 0.49989 0.19450 0.48045 0.15771 0.49061 0.16961 0.48435 0.14846</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0975 -5.7600 0.0063</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7608</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.1178 -68.1925 -73.8956</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.0819 0.0540 -0.0205</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.3825 12.5428 6.8397 -11.0819 0.0540 -0.0205</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-24.0493 -58.5981 0.0124 10.4001 12.7945 0.0540 0.7566 2.2968 -0.0775 -0.0236</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2672.1965 -778.5003 -75.0297 -211.0681 0.3725 35.5475 0.0220 0.0030 -0.0234 -443.3696 -343.8266 -146.9479 0.1535 -0.0191 0.8642</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="3.819849"
                                 y3="0.532807"
                                 z3="-0.002256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.715973"
                                 y3="2.689118"
                                 z3="0.00059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.701282"
                                 y3="-0.954407"
                                 z3="-0.000701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.95337"
                                 y3="-1.827282"
                                 z3="-0.002178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.519611"
                                 y3="0.920769"
                                 z3="-0.001301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.397361"
                                 y3="-1.360595"
                                 z3="-0.000732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.194438"
                                 y3="0.855055"
                                 z3="0.000477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.073679"
                                 y3="-0.909349"
                                 z3="-0.000526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.180798"
                                 y3="0.45594"
                                 z3="0.000484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.377525"
                                 y3="-1.420903"
                                 z3="0.006604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.630157"
                                 y3="0.106016"
                                 z3="0.000137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.886369"
                                 y3="1.428445"
                                 z3="0.001038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.523727"
                                 y3="-0.505491"
                                 z3="-0.000257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.905075"
                                 y3="-1.827092"
                                 z3="-0.878469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.892594"
                                 y3="-1.817752"
                                 z3="0.903501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.749174"
                                 y3="-2.826976"
                                 z3="-0.004684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.646113"
                                 y3="1.940162"
                                 z3="-0.003396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.62432"
                                 y3="-2.35699"
                                 z3="-0.000816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.984316"
                                 y3="1.507025"
                                 z3="0.000588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 6 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.08919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H6N4O3/c11-2-1-7-4-3(8-2)5(12)10-6(13)9-4/h7-10H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,8,12,13,4,5,6,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1/rA:19O1O1O1NNNNC3C3CC3C3C3HHHHHH/rB:;;;;;;s4s6;s5s8;s4;s1s5s10;s2s7s9;s3s6s7;s10;s10;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 5.022288 0.000000 7.666761 4.710344 0.000000 3.713047 4.815037 4.735789 0.000000 2.332727 2.850421 5.547432 2.805781 0.000000 5.550158 4.106636 2.339453 2.396609 3.703153 0.000000 6.022915 2.355768 2.354726 4.135653 3.714630 2.354662 0.000000 4.152033 3.655339 3.627882 1.377474 2.426500 1.398484 2.758756 0.000000 3.639864 2.406508 4.130330 2.410389 1.417211 2.406322 2.408534 1.388803 0.000000 2.428448 5.144127 6.096684 1.481026 2.493894 3.775375 5.107138 2.504025 2.889323 0.000000 1.263932 4.227175 6.419628 2.559152 1.377366 4.286240 4.882394 2.888199 2.474228 1.547690 0.000000 4.790686 1.272136 3.688052 3.739573 2.458959 2.835465 1.428223 2.475025 1.443819 4.332646 3.756964 0.000000 6.427988 3.670627 1.260223 3.719857 4.287517 1.414179 1.399827 2.483110 2.870332 4.986010 5.190035 2.533979 0.000000 2.678374 5.854989 6.721310 2.139401 3.199949 4.415767 5.828507 3.238212 3.661486 1.107544 2.141129 5.074161 5.655951 0.000000 2.684273 5.843704 6.711344 2.140312 3.194251 4.407986 5.816978 3.231290 3.652252 1.107794 2.141453 5.062884 5.645825 1.782038 0.000000 4.551614 5.707361 4.828362 1.020339 3.826117 2.599596 4.714045 2.086719 3.331758 2.151440 3.484331 4.558908 4.012629 2.532030 2.537239 0.000000 2.589552 2.477984 6.080557 3.830604 1.027215 4.489737 3.990903 3.328274 2.085684 3.439742 2.081453 2.583668 4.834129 4.067302 4.061784 4.850784 0.000000 6.163595 5.127212 2.506194 2.631555 4.541806 1.021917 3.262248 2.121356 3.342309 4.109875 4.915992 3.856695 2.058393 4.643973 4.638003 2.419582 5.400116 0.000000 6.873556 2.557874 2.563726 5.159745 4.541921 3.277448 1.024193 3.782944 3.335075 6.109184 5.786634 2.099417 2.064549 6.824515 6.812301 5.720361 4.650645 4.096364 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5704904 0.5800323 0.4247278</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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19.</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 4095 NPrTT= 21612 LenC2= 3816 LenP2D= 13656.</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= 142 RedAO= T EigKep= 1.60D-03 NBF= 142</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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= 138 138 138 138 139 MxSgAt= 19 MxSgA2= 19.</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">-675.813725196762</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.837233811350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023508614588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.012407466777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.175173655427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.167086812918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.845320653859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.079416423358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.912329610440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.144512063189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065095639831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.152434438926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007922375737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.152744345537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000309906611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.152835157476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090811939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.152850809272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015651796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.152787669219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000063140053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.152783529893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004139326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.152788143291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004613397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.152788267035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.152788288503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.152788292405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.152788292591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.152788292623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.152788292623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-676.152788293</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.741794534042e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.174647039342e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.028093381638e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=53089597.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       80784 IEndB=       80784 NGot=   939524096 MDV=   887896532</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   887896532 LenY=   887875927</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=  10153 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">3.83707935e-02 -2.26614611e+00 2.48614284e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="19">8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043097823 0.013986104 -0.000073804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005912819 0.060892872 -0.000001514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039530585 -0.017294554 -0.000047154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028673057 -0.018516317 -0.000223756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025084588 0.001025936 -0.000048381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009099119 -0.019233983 -0.000093612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006259313 -0.005607102 -0.000089974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014378084 -0.012899568 0.000021209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041261561 0.040166806 0.000019351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002169065 -0.002260741 -0.000000571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026871617 0.001721173 0.000013263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033153554 -0.053280667 0.000104614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010267770 0.013165265 0.000147972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008459967 -0.001168613 -0.004957491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008570003 -0.001213248 0.005244631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003842451 -0.007427407 -0.000037702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000745904 0.008996320 -0.000008179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011229422 -0.003245746 0.000019914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006617460 0.002193470 0.000011186</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060892872</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018331105</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">-676.167821877883</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.167909574379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087696496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.167865390503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044183876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.167919961799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054571296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.167922599209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002637409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.167922674324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.167922717447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.167922722155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.167922722553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.167922722608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.167922722607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.167922722615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-676.167922723</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.732663841431e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.149429713342e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.016054811124e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=53089597.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       80784 IEndB=       80784 NGot=   939524096 MDV=   887896532</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   887896532 LenY=   887875927</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=  10153 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="142">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142</array>
                     <array dataType="xsd:string" dictRef="x:label" size="142">O O O O O O O O O O O O O O O O O O O O O O O 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="142">-18.764633 -18.755619 -18.753652 -14.088893 -14.077878 -14.065174 -14.061556 -10.066463 -10.039284 -10.030193 -10.028542 -9.982359 -9.968990 -1.004585 -0.975145 -0.962727 -0.943514 -0.894801 -0.875918 -0.859722 -0.743456 -0.697515 -0.650565 -0.630605 -0.586810 -0.582089 -0.527269 -0.524112 -0.492075 -0.467453 -0.463016 -0.455622 -0.439243 -0.410413 -0.387194 -0.385448 -0.370590 -0.369949 -0.364125 -0.357254 -0.280977 -0.264484 -0.255743 -0.254303 -0.229265 -0.227274 -0.189326 -0.075727 -0.055765 -0.030456 -0.001561 0.025032 0.058083 0.066582 0.068244 0.078981 0.093363 0.103433 0.120039 0.125011 0.156539 0.166979 0.169830 0.186478 0.201285 0.202335 0.213357 0.240087 0.245477 0.253309 0.264342 0.281605 0.294552 0.295159 0.303913 0.326244 0.327389 0.342339 0.347941 0.357283 0.363701 0.414388 0.422138 0.433208 0.443338 0.460287 0.466313 0.488108 0.491191 0.520484 0.527511 0.541367 0.573647 0.583949 0.616028 0.645489 0.677358 0.694207 0.711294 0.731817 0.753757 0.756264 0.769962 0.779152 0.798260 0.801484 0.807759 0.842584 0.851096 0.867778 0.875299 0.909091 0.917477 0.961289 0.984299 1.018872 1.029177 1.052664 1.069734 1.088591 1.161301 1.200138 1.311797 1.386082 1.411722 1.505444 1.628836 1.661393 1.710665 22.240866 22.371877 22.397660 22.525552 22.547483 22.655132 31.401910 31.434942 31.460541 31.506569 41.515613 41.536092 41.554661</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="142">29.117751 29.117555 29.117822 22.044254 22.046533 22.043964 22.044309 15.959484 15.956966 15.957971 15.957054 15.957881 15.953689 2.202090 2.351689 2.529161 2.135207 2.199566 2.210991 2.134718 1.913033 1.587759 1.746887 1.918451 1.659485 1.534893 1.643609 1.640728 1.654627 1.079005 1.865622 1.656850 1.211096 1.769081 2.408827 1.415937 1.400412 2.404321 2.324835 1.603867 1.995600 1.862940 2.386989 2.188275 2.411224 2.387788 1.922398 2.078029 2.247836 2.221428 1.302884 1.554285 1.895944 1.688348 2.340378 1.556637 1.337117 1.450175 2.412249 2.585792 1.495649 1.761705 1.688103 2.091474 2.364347 1.120225 1.722654 1.295824 1.167974 2.054358 1.820792 1.638750 1.220529 1.488397 2.383831 1.290367 3.096682 2.366246 1.615115 2.729708 1.333639 2.655610 1.532340 3.016969 1.850252 2.904405 3.358404 2.079193 2.162952 3.504381 2.068921 3.333259 2.210253 2.278765 2.250176 2.240398 2.542473 2.528766 2.671863 2.500642 2.600116 2.982675 2.850938 2.590909 2.992063 2.565289 2.758736 2.958321 2.701022 2.577685 2.716504 2.878450 2.825729 2.741629 2.907962 2.886075 2.755878 2.569508 2.785822 2.798436 2.639662 2.811869 3.511187 3.662178 3.693717 4.199146 5.091053 5.160847 5.198912 57.407270 57.397684 57.408015 57.400129 57.384692 57.395124 80.072951 80.074832 80.074670 80.070656 105.846203 105.844622 105.842315</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.732663841431D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT435.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  8 06:35:04 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O N N N N C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.214456 -0.248235 -0.230810 -0.405229 -0.382150 -0.402986 -0.370309 0.352203 0.103753 -0.473337 0.112064 0.126081 0.138519 0.260304 0.260179 0.305611 0.361839 0.339778 0.367181</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-14.06517 -14.06156 -10.06646 -10.03928 -10.03019 -10.02854 -9.98236 -9.96899 -1.00459 -0.97514 -0.96273 -0.94351 -0.89480 -0.87592 -0.85972 -0.74346 -0.69751 -0.65056 -0.63060 -0.58681 -0.58209 -0.52727 -0.52411 -0.49207 -0.46745 -0.46302 -0.45562 -0.43924 -0.41041 -0.38719 -0.38545 -0.37059 -0.36995 -0.36412 -0.35725 -0.28098 -0.26448 -0.25574 -0.25430 -0.22927 -0.22727 -0.18933</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="95">-0.07573 -0.05577 -0.03046 -0.00156 0.02503 0.05808 0.06658 0.06824 0.07898 0.09336 0.10343 0.12004 0.12501 0.15654 0.16698 0.16983 0.18648 0.20129 0.20234 0.21336 0.24009 0.24548 0.25331 0.26434 0.28161 0.29455 0.29516 0.30391 0.32624 0.32739 0.34234 0.34794 0.35728 0.36370 0.41439 0.42214 0.43321 0.44334 0.46029 0.46631 0.48811 0.49119 0.52048 0.52751 0.54137 0.57365 0.58395 0.61603 0.64549 0.67736 0.69421 0.71129 0.73182 0.75376 0.75626 0.76996 0.77915 0.79826 0.80148 0.80776 0.84258 0.85110 0.86778 0.87530 0.90909 0.91748 0.96129 0.98430 1.01887 1.02918 1.05266 1.06973 1.08859 1.16130 1.20014 1.31180 1.38608 1.41172 1.50544 1.62884 1.66139 1.71067 22.24087 22.37188 22.39766 22.52555 22.54748 22.65513 31.40191 31.43494 31.46054 31.50657 41.51561 41.53609 41.55466</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="142">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="142">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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="cc:eigenvalues" size="142">-18.76463 -18.75562 -18.75365 -14.08889 -14.07788 -14.06517 -14.06156 -10.06646 -10.03928 -10.03019 -10.02854 -9.98236 -9.96899 -1.00459 -0.97514 -0.96273 -0.94351 -0.89480 -0.87592 -0.85972 -0.74346 -0.69751 -0.65056 -0.63060 -0.58681 -0.58209 -0.52727 -0.52411 -0.49207 -0.46745 -0.46302 -0.45562 -0.43924 -0.41041 -0.38719 -0.38545 -0.37059 -0.36995 -0.36412 -0.35725 -0.28098 -0.26448 -0.25574 -0.25430 -0.22927 -0.22727 -0.18933 -0.07573 -0.05577 -0.03046 -0.00156 0.02503 0.05808 0.06658 0.06824 0.07898 0.09336 0.10343 0.12004 0.12501 0.15654 0.16698 0.16983 0.18648 0.20129 0.20234 0.21336 0.24009 0.24548 0.25331 0.26434 0.28161 0.29455 0.29516 0.30391 0.32624 0.32739 0.34234 0.34794 0.35728 0.36370 0.41439 0.42214 0.43321 0.44334 0.46029 0.46631 0.48811 0.49119 0.52048 0.52751 0.54137 0.57365 0.58395 0.61603 0.64549 0.67736 0.69421 0.71129 0.73182 0.75376 0.75626 0.76996 0.77915 0.79826 0.80148 0.80776 0.84258 0.85110 0.86778 0.87530 0.90909 0.91748 0.96129 0.98430 1.01887 1.02918 1.05266 1.06973 1.08859 1.16130 1.20014 1.31180 1.38608 1.41172 1.50544 1.62884 1.66139 1.71067 22.24087 22.37188 22.39766 22.52555 22.54748 22.65513 31.40191 31.43494 31.46054 31.50657 41.51561 41.53609 41.55466</array>
                        <matrix cols="142"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  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>
                        </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="142">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="142">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="142">1.13254 0.85916 0.97588 0.85836 1.05813 1.28027 1.03301 0.24279 0.41852 0.37652 1.13253 0.85917 0.97246 0.86883 1.29287 1.02468 1.05401 0.45497 0.22252 0.39286 1.13253 0.85918 0.97507 0.85326 1.05048 1.25862 1.06920 0.24384 0.41158 0.39312 1.15903 0.83133 0.80977 0.72367 0.94145 0.96679 1.22577 0.09604 0.16896 0.48229 1.15911 0.83114 0.82490 0.73111 0.95878 1.01060 1.16232 0.05039 0.20009 0.46275 1.15909 0.83119 0.82315 0.73058 0.95644 0.99315 1.19118 0.06232 0.20719 0.47143 1.15918 0.83111 0.83070 0.72271 0.99143 0.97130 1.15906 0.15158 0.09800 0.46884 1.17430 0.81426 0.76974 0.16246 0.81444 0.92409 0.83910 -0.05927 0.03188 0.17582 1.17408 0.81433 0.74400 0.30003 0.82727 0.89351 0.94963 -0.06531 -0.04784 0.25118 1.17431 0.81423 0.73685 0.65103 0.77221 0.89717 0.97669 0.07137 0.14962 0.21575 1.17450 0.81423 0.78823 0.23454 0.85715 0.88236 0.75395 0.04403 0.16581 0.16690 1.17446 0.81411 0.78586 0.19703 0.85501 0.88138 0.77836 0.14373 0.06620 0.17540 1.17444 0.81445 0.79101 0.12946 0.86183 0.84877 0.79553 0.07394 0.20311 0.15547 0.50829 0.23021 0.50828 0.23042 0.49355 0.19267 0.47528 0.15985 0.48582 0.17167 0.48121 0.15165</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O N N N N C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.235169 -0.274920 -0.246883 -0.405108 -0.391196 -0.425730 -0.383898 0.353153 0.159132 -0.459233 0.118301 0.128456 0.151991 0.261506 0.261305 0.313773 0.364867 0.342507 0.367144</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.04079567e-01 -2.40742770e+00 3.81637741e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2645 -6.1191 0.0097</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1248</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.5534 -68.3569 -74.5386</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.7087 0.0292 -0.0089</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.0704 13.1260 6.9444 -10.7087 0.0292 -0.0089</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-25.4258 -63.9274 -0.0119 12.5143 11.8282 0.1012 1.0031 2.0172 -0.0828 -0.0136</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2775.2996 -803.6659 -76.2477 -223.7716 0.0062 33.3469 0.1963 -0.0700 0.0048 -456.5716 -355.5684 -152.7618 0.0620 -0.1271 -1.4112</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">-676.1679227</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.593E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.463E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-14.9218698,9.7588906,5.1629792,-7.9616281,0.0217272,-0.0066163</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H6N4O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1040796 -2.4074277 0.0038164</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="3.81984947"
                        y3="0.53280658"
                        z3="-0.00225597">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000307034 -0.000188448 0.000020774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000132594 -0.000836103 0.000036366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000806620 -0.000142342 0.000014679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000385226 0.000851985 0.000031668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000479998 -0.000002959 -0.000004079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.001089535 0.000099763 0.000011426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.001273765 -0.001606919 0.000037528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000766701 -0.001221478 -0.000015745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000141434 -0.000200888 0.000044452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000728227 0.000000563 0.000016523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000324740 0.000058775 -0.000044944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000494667 0.001191942 -0.000085045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000864426 0.001791709 -0.000042914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000296268 0.000019330 0.000112992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000297854 0.000015693 -0.000116940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000172571 -0.000053535 -0.000022601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000163366 -0.000099476 -0.000003617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000011079 0.000049696 0.000009139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000462533 0.000272693 0.000000337</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.71597345"
                        y3="2.6891179"
                        z3="0.00059031"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.70128192"
                        y3="-0.95440742"
                        z3="-0.00070085"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.95337"
                        y3="-1.82728153"
                        z3="-0.00217848"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.51961066"
                        y3="0.92076866"
                        z3="-0.00130118"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.3973612"
                        y3="-1.36059468"
                        z3="-0.00073163"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.19443772"
                        y3="0.8550546"
                        z3="0.00047654"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.07367932"
                        y3="-0.90934859"
                        z3="-0.00052598"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.1807982"
                        y3="0.45594016"
                        z3="0.00048392"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.37752464"
                        y3="-1.42090307"
                        z3="0.00660393"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.6301571"
                        y3="0.10601559"
                        z3="0.00013656"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.88636921"
                        y3="1.42844537"
                        z3="0.00103798"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.52372719"
                        y3="-0.50549084"
                        z3="-0.00025728"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.9050751"
                        y3="-1.82709247"
                        z3="-0.87846947"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.89259358"
                        y3="-1.81775167"
                        z3="0.90350055"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.74917364"
                        y3="-2.8269757"
                        z3="-0.00468439"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.64611333"
                        y3="1.94016227"
                        z3="-0.00339623"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.62432019"
                        y3="-2.35698974"
                        z3="-0.00081601"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.98431554"
                        y3="1.50702457"
                        z3="0.0005877"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.08919999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H6N4O3/c11-2-1-7-4-3(8-2)5(12)10-6(13)9-4/h7-10H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,8,12,13,4,5,6,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1/rA:19O1O1O1NNNNC3C3CC3C3C3HHHHHH/rB:;;;;;;s4s6;s5s8;s4;s1s5s10;s2s7s9;s3s6s7;s10;s10;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000169078</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Sep-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">51</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H6N4O3)]</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">#pfreq=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="3.81985"
                        y3="0.53281"
                        z3="-0.00226"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.71597"
                        y3="2.68912"
                        z3="0.00059"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.70128"
                        y3="-0.95441"
                        z3="-0.0007"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.95337"
                        y3="-1.82728"
                        z3="-0.00218"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.51961"
                        y3="0.92077"
                        z3="-0.0013"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.39736"
                        y3="-1.36059"
                        z3="-0.00073"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.19444"
                        y3="0.85506"
                        z3="0.00048"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.07368"
                        y3="-0.90935"
                        z3="-0.00053"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.1808"
                        y3="0.45594"
                        z3="0.00048"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.37753"
                        y3="-1.4209"
                        z3="0.0066"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.63016"
                        y3="0.10602"
                        z3="0.00014"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.88637"
                        y3="1.42845"
                        z3="0.00104"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.52373"
                        y3="-0.50549"
                        z3="-0.00026"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.90508"
                        y3="-1.82709"
                        z3="-0.87847"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.89259"
                        y3="-1.81775"
                        z3="0.9035"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.74917"
                        y3="-2.82698"
                        z3="-0.00468"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.64611"
                        y3="1.94016"
                        z3="-0.0034"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.62432"
                        y3="-2.35699"
                        z3="-0.00082"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.98432"
                        y3="1.50703"
                        z3="0.00059"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
               </bondArray>
               <formula concise="C 6 H 6 N 4 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.08919999999995</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/C6H6N4O3/c11-2-1-7-4-3(8-2)5(12)10-6(13)9-4/h7-10H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,8,12,13,4,5,6,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1/rA:19O1O1O1NNNNC3C3CC3C3C3HHHHHH/rB:;;;;;;s4s6;s5s8;s4;s1s5s10;s2s7s9;s3s6s7;s10;s10;s4;s5;s6;s7;/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-20840.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=000169078-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000169078</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">0 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.001790 0.000547 0.028391 0.007304</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.673268e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">783.9405651056</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">142</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">142</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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="3.819849"
                                 y3="0.532807"
                                 z3="-0.002256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.715973"
                                 y3="2.689118"
                                 z3="0.00059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.701282"
                                 y3="-0.954407"
                                 z3="-0.000701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.95337"
                                 y3="-1.827282"
                                 z3="-0.002178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.519611"
                                 y3="0.920769"
                                 z3="-0.001301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.397361"
                                 y3="-1.360595"
                                 z3="-0.000732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.194438"
                                 y3="0.855055"
                                 z3="0.000477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.073679"
                                 y3="-0.909349"
                                 z3="-0.000526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.180798"
                                 y3="0.45594"
                                 z3="0.000484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.377525"
                                 y3="-1.420903"
                                 z3="0.006604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.630157"
                                 y3="0.106016"
                                 z3="0.000137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.886369"
                                 y3="1.428445"
                                 z3="0.001038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.523727"
                                 y3="-0.505491"
                                 z3="-0.000257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.905075"
                                 y3="-1.827092"
                                 z3="-0.878469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.892594"
                                 y3="-1.817752"
                                 z3="0.903501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.749174"
                                 y3="-2.826976"
                                 z3="-0.004684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.646113"
                                 y3="1.940162"
                                 z3="-0.003396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.62432"
                                 y3="-2.35699"
                                 z3="-0.000816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.984316"
                                 y3="1.507025"
                                 z3="0.000588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 6 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.08919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H6N4O3/c11-2-1-7-4-3(8-2)5(12)10-6(13)9-4/h7-10H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,8,12,13,4,5,6,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1/rA:19O1O1O1NNNNC3C3CC3C3C3HHHHHH/rB:;;;;;;s4s6;s5s8;s4;s1s5s10;s2s7s9;s3s6s7;s10;s10;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 5.022287 0.000000 7.666761 4.710345 0.000000 3.713048 4.815037 4.735789 0.000000 2.332726 2.850421 5.547433 2.805782 0.000000 5.550158 4.106637 2.339453 2.396609 3.703154 0.000000 6.022915 2.355769 2.354726 4.135654 3.714631 2.354663 0.000000 4.152033 3.655340 3.627883 1.377474 2.426501 1.398484 2.758757 0.000000 3.639864 2.406508 4.130330 2.410389 1.417212 2.406322 2.408535 1.388803 0.000000 2.428448 5.144127 6.096685 1.481026 2.493894 3.775375 5.107139 2.504025 2.889323 0.000000 1.263932 4.227174 6.419628 2.559152 1.377366 4.286240 4.882395 2.888199 2.474228 1.547691 0.000000 4.790685 1.272137 3.688051 3.739573 2.458959 2.835465 1.428223 2.475025 1.443818 4.332646 3.756963 0.000000 6.427987 3.670627 1.260223 3.719857 4.287517 1.414179 1.399828 2.483110 2.870332 4.986010 5.190035 2.533979 0.000000 2.678373 5.854988 6.721310 2.139401 3.199949 4.415767 5.828507 3.238211 3.661486 1.107544 2.141129 5.074160 5.655951 0.000000 2.684274 5.843704 6.711345 2.140312 3.194252 4.407986 5.816979 3.231290 3.652253 1.107795 2.141453 5.062884 5.645825 1.782038 0.000000 4.551614 5.707362 4.828363 1.020338 3.826118 2.599596 4.714046 2.086719 3.331759 2.151440 3.484331 4.558908 4.012629 2.532030 2.537239 0.000000 2.589552 2.477983 6.080557 3.830604 1.027214 4.489737 3.990903 3.328274 2.085684 3.439741 2.081453 2.583668 4.834128 4.067301 4.061785 4.850784 0.000000 6.163595 5.127212 2.506194 2.631554 4.541807 1.021917 3.262249 2.121356 3.342309 4.109876 4.915992 3.856695 2.058393 4.643973 4.638004 2.419582 5.400116 0.000000 6.873556 2.557875 2.563726 5.159746 4.541922 3.277449 1.024193 3.782945 3.335075 6.109185 5.786634 2.099418 2.064549 6.824515 6.812302 5.720362 4.650645 4.096365 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H6N4O3</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="3.805324"
                                 y3="0.567983"
                                 z3="-0.002896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.737157"
                                 y3="2.710229"
                                 z3="0.001028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.711162"
                                 y3="-0.942529"
                                 z3="-0.000496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.946172"
                                 y3="-1.800976"
                                 z3="-0.00283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.503895"
                                 y3="0.948816"
                                 z3="-0.001526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.405994"
                                 y3="-1.341576"
                                 z3="-0.000947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.209932"
                                 y3="0.871593"
                                 z3="0.000794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.083716"
                                 y3="-0.886231"
                                 z3="-0.000854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.166529"
                                 y3="0.47984"
                                 z3="0.000372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.369062"
                                 y3="-1.390188"
                                 z3="0.005815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.616961"
                                 y3="0.137508"
                                 z3="-0.000405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.903646"
                                 y3="1.449034"
                                 z3="0.001267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.535004"
                                 y3="-0.489966"
                                 z3="-0.000144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.897736"
                                 y3="-1.794576"
                                 z3="-0.879412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.885493"
                                 y3="-1.785606"
                                 z3="0.902562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.745074"
                                 y3="-2.801298"
                                 z3="-0.005492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.627238"
                                 y3="1.968596"
                                 z3="-0.00345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.629864"
                                 y3="-2.338669"
                                 z3="-0.001182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.001826"
                                 y3="1.521113"
                                 z3="0.001144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 6 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.08919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H6N4O3/c11-2-1-7-4-3(8-2)5(12)10-6(13)9-4/h7-10H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,8,12,13,4,5,6,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1/rA:19O1O1O1NNNNC3C3CC3C3C3HHHHHH/rB:;;;;;;s4s6;s5s8;s4;s1s5s10;s2s7s9;s3s6s7;s10;s10;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5704901 0.5800324 0.4247278</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= 4095 NPrTT= 21612 LenC2= 3816 LenP2D= 13656.</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= 142 RedAO= T EigKep= 1.60D-03 NBF= 142</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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= 138 138 138 138 139 MxSgAt= 19 MxSgA2= 19.</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">-675.818351251849</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-675.792790456295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.025560795554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.028450699742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.235660243447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.818212414832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.210238284910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.053632049358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.235419634526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.147954012574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094321963216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.165750843743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017796831169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.167649419767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001898576024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.167915489743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000266069976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.167944602723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029112980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.167946896200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002293477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.167919965114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000026931087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.167916858138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003106976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.167920330544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003472406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.167920407369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.167920439144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.167920443041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.167920443383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.167920443470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.167920443469</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">-676.167920443</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">6.732663929685e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.149429671432e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.016054792915e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=53089829.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       81016 IEndB=       81016 NGot=   939524096 MDV=   887896300</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   887896300 LenY=   887875695</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=  10153 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=    19.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     20 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=1111111111111111111</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= 939523760 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=53014663.</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= 10153 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 0 Test12= 7.44D-15 1.67D-09 XBig12= 3.83D+02 1.43D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 57 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 1 Test12= 7.44D-15 1.67D-09 XBig12= 1.46D+02 3.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 2 Test12= 7.44D-15 1.67D-09 XBig12= 6.73D-01 1.10D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 3 Test12= 7.44D-15 1.67D-09 XBig12= 9.25D-04 4.58D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 7.44D-15 1.67D-09 XBig12= 2.99D-07 7.65D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 7.44D-15 1.67D-09 XBig12= 2.85D-11 8.45D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.44D-15 1.67D-09 XBig12= 5.42D-15 1.27D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 296 with 60 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 106.44 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">156.107 -0.366 118.061 0.005 -0.001 45.158</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">307.202 12.359 289.914 -0.033 0.070 67.662</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">PT678.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  8 06:38:10 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-18.76463 -18.75562 -18.75365 -14.08889 -14.07788 -14.06517 -14.06156 -10.06646 -10.03928 -10.03019 -10.02854 -9.98236 -9.96899 -1.00459 -0.97514 -0.96273 -0.94351 -0.89480 -0.87592 -0.85972 -0.74346 -0.69751 -0.65056 -0.63060 -0.58681 -0.58209 -0.52727 -0.52411 -0.49207 -0.46745 -0.46302 -0.45562 -0.43924 -0.41041 -0.38719 -0.38545 -0.37059 -0.36995 -0.36412 -0.35725 -0.28098 -0.26448 -0.25574 -0.25430 -0.22926 -0.22727 -0.18933</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="95">-0.07573 -0.05577 -0.03046 -0.00156 0.02503 0.05808 0.06658 0.06824 0.07898 0.09336 0.10343 0.12004 0.12501 0.15654 0.16698 0.16983 0.18648 0.20129 0.20234 0.21336 0.24009 0.24548 0.25331 0.26434 0.28161 0.29455 0.29516 0.30391 0.32624 0.32739 0.34234 0.34794 0.35728 0.36370 0.41439 0.42214 0.43321 0.44334 0.46029 0.46631 0.48811 0.49119 0.52048 0.52751 0.54137 0.57365 0.58395 0.61603 0.64549 0.67736 0.69421 0.71129 0.73182 0.75376 0.75626 0.76997 0.77915 0.79826 0.80148 0.80776 0.84258 0.85110 0.86778 0.87530 0.90909 0.91748 0.96129 0.98430 1.01887 1.02918 1.05267 1.06973 1.08860 1.16130 1.20014 1.31180 1.38609 1.41172 1.50544 1.62884 1.66139 1.71067 22.24087 22.37188 22.39766 22.52555 22.54748 22.65513 31.40191 31.43494 31.46054 31.50657 41.51561 41.53609 41.55466</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O N N N N C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="19">-0.235169 -0.274921 -0.246883 -0.405111 -0.391207 -0.425735 -0.383900 0.353157 0.159140 -0.459225 0.118300 0.128458 0.151997 0.261504 0.261303 0.313773 0.364869 0.342507 0.367143</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O O N N N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.235169 -0.274921 -0.246883 -0.091337 -0.026338 -0.083228 -0.016757 0.353157 0.159140 0.063582 0.118300 0.128458 0.151997</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.11537365e-01 -2.40709654e+00 3.35252352e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.56106939e+02 -3.65759535e-01 1.18061042e+02 5.44603502e-03 -1.19244227e-03 4.51581899e+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">-41.0893 -6.1559 -0.0012 -0.0010 -0.0009 7.2040 13.3330 77.8552 152.6915</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="51">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="51">-40.9847 77.8535 152.6915 172.2424 184.5755 213.0594 329.1690 335.6899 366.7051 393.6368 423.2033 494.4869 523.1735 526.5298 554.7319 575.5119 596.5170 630.0344 663.4435 678.6532 707.2533 747.3322 764.4214 845.1765 865.6502 955.8185 999.4744 1057.6742 1109.3337 1224.9843 1237.8787 1249.8153 1287.9437 1328.1934 1334.4798 1346.5570 1376.6952 1431.7115 1461.2381 1477.6812 1563.9226 1622.6466 1639.6119 1674.5934 1686.5421 2980.0872 3025.6937 3491.6194 3539.4134 3556.9753 3559.2730</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="51">2.2608 10.9361 7.3112 10.0353 3.8491 10.3255 2.5755 12.6479 1.9597 10.5738 8.1222 6.6648 7.3467 2.6291 1.2058 7.4937 4.8076 9.5168 5.7414 1.8912 7.7003 2.4437 1.3488 5.1158 4.6178 3.8534 1.7959 3.2175 4.8042 1.0670 4.8316 2.9604 2.2690 1.5070 2.1032 2.7078 2.2047 1.8457 2.8710 1.2117 3.1194 7.4163 6.8564 4.6764 8.2341 1.0580 1.1046 1.0765 1.0773 1.0781 1.0774</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="51">0.0022 0.0391 0.1004 0.1754 0.0773 0.2762 0.1644 0.8397 0.1553 0.9653 0.8571 0.9602 1.1848 0.4294 0.2186 1.4624 1.0079 2.2257 1.4889 0.5132 2.2694 0.8041 0.4644 2.1531 2.0388 2.0742 1.0570 2.1207 3.4834 0.9433 4.3621 2.7245 2.2176 1.5664 2.2068 2.8927 2.4620 2.2290 3.6118 1.5588 4.4952 11.5049 10.8600 7.7265 13.7994 5.5360 5.9583 7.7327 7.9519 8.0366 8.0420</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="51">0.3639 4.2214 0.0002 0.7558 2.5036 7.2004 42.6640 14.4601 25.4516 10.7161 0.1072 18.4613 7.7070 2.7290 158.1809 10.4038 2.1499 15.3211 12.1541 16.9908 13.7653 55.2497 226.5020 4.2696 0.4856 20.9926 0.0855 14.6564 27.8111 0.7966 0.6345 110.8801 14.0212 80.9944 19.3492 111.5934 134.7165 1.1439 3.4983 20.5245 135.2624 273.0639 737.4347 705.6973 333.6287 46.7878 13.3635 70.5544 83.2383 54.8642 53.9216</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="19">8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2907">0.00 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.26 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.01 -0.26 0.19 -0.51 0.27 -0.20 -0.51 0.00 0.00 0.36 0.00 0.00 0.16 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.48 0.00 0.00 -0.17 0.00 0.00 0.43 0.00 0.00 -0.31 0.00 0.00 -0.14 0.00 0.00 -0.13 0.00 0.00 0.03 0.00 0.00 -0.23 0.00 0.00 -0.20 0.00 0.00 -0.03 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 0.13 0.14 0.07 0.02 -0.15 -0.07 0.02 0.00 0.00 -0.44 0.00 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 0.00 0.17 0.00 0.00 0.26 0.00 0.00 -0.15 0.00 0.00 0.19 0.00 0.00 -0.44 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.03 0.00 0.00 -0.31 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.01 -0.08 -0.04 -0.02 0.09 0.04 -0.02 0.00 0.00 0.48 0.00 0.00 -0.46 0.00 0.00 0.08 0.00 0.00 0.20 0.00 0.00 -0.12 0.00 0.00 0.36 0.00 0.00 0.35 0.00 0.00 0.23 0.00 0.00 0.08 0.00 0.00 -0.25 0.00 0.00 -0.45 0.00 0.00 -0.12 0.00 0.00 -0.16 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.05 -0.05 0.08 0.06 0.05 0.08 0.00 0.00 0.44 0.00 0.00 0.12 0.00 0.00 -0.05 0.00 0.00 -0.32 0.00 0.00 0.06 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.17 0.00 0.00 -0.06 0.00 0.00 0.30 0.00 0.00 -0.27 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.04 0.03 -0.05 -0.04 -0.03 -0.05 0.00 0.00 -0.46 0.00 0.00 -0.04 0.00 0.00 0.60 0.00 0.00 -0.44 -0.16 0.38 0.00 0.42 -0.18 0.00 -0.10 0.23 0.00 0.07 -0.12 0.00 -0.16 -0.05 0.00 -0.10 -0.10 0.00 0.05 0.04 0.00 -0.04 -0.21 0.00 -0.05 -0.23 0.00 0.06 0.09 0.00 -0.07 0.14 0.00 0.08 -0.14 0.00 -0.03 0.05 0.00 0.09 0.13 0.00 0.09 0.14 0.00 0.21 -0.14 0.00 -0.37 -0.02 0.00 -0.22 -0.07 0.00 0.08 0.07 0.00 0.00 0.00 -0.03 0.01 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 -0.14 0.00 0.00 0.16 0.00 0.00 0.15 0.00 0.00 0.02 0.00 0.00 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                        <array dataType="xsd:double" id="a1.29" size="3">-0.000319401 0.000056423 -0.000045002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000494800 0.001193881 -0.000085011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000864007 0.001789919 -0.000043039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000296056 0.000019071 0.000112817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000298038 0.000015895 -0.000117298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000173881 -0.000054234 -0.000022494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000161077 -0.000097914 -0.000003638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000011858 0.000049715 0.000009124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000462862 0.000272957 0.000000333</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.715973"
                        y3="2.689118"
                        z3="0.00059"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.701282"
                        y3="-0.954407"
                        z3="-0.000701"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.95337"
                        y3="-1.827282"
                        z3="-0.002178"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.519611"
                        y3="0.920769"
                        z3="-0.001301"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.397361"
                        y3="-1.360595"
                        z3="-0.000732"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.194438"
                        y3="0.855055"
                        z3="0.000477"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.073679"
                        y3="-0.909349"
                        z3="-0.000526"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.180798"
                        y3="0.45594"
                        z3="0.000484"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.377525"
                        y3="-1.420903"
                        z3="0.006604"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.630157"
                        y3="0.106016"
                        z3="0.000137"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.886369"
                        y3="1.428445"
                        z3="0.001038"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.523727"
                        y3="-0.505491"
                        z3="-0.000257"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.905075"
                        y3="-1.827092"
                        z3="-0.878469"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.892594"
                        y3="-1.817752"
                        z3="0.903501"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.749174"
                        y3="-2.826976"
                        z3="-0.004684"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.646113"
                        y3="1.940162"
                        z3="-0.003396"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.62432"
                        y3="-2.35699"
                        z3="-0.000816"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.984316"
                        y3="1.507025"
                        z3="0.000588"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.08919999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H6N4O3/c11-2-1-7-4-3(8-2)5(12)10-6(13)9-4/h7-10H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,8,12,13,4,5,6,7,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1/rA:19O1O1O1NNNNC3C3CC3C3C3HHHHHH/rB:;;;;;;s4s6;s5s8;s4;s1s5s10;s2s7s9;s3s6s7;s10;s10;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
