<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271084</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.91349"
                        y3="1.96056"
                        z3="0.24927"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.70924"
                        y3="1.19102"
                        z3="-0.32455"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.84295"
                        y3="-0.82697"
                        z3="0.44279"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.47855"
                        y3="-0.29278"
                        z3="-0.0806"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.96284"
                        y3="-1.57414"
                        z3="-0.27425"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.1719"
                        y3="-1.84171"
                        z3="-0.31383"/>
                  <atom elementType="N"
                        id="a7"
                        x3="5.21223"
                        y3="0.14005"
                        z3="0.04677"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.96873"
                        y3="-0.17712"
                        z3="-0.0466"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.80246"
                        y3="0.49449"
                        z3="0.04987"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.36896"
                        y3="0.85262"
                        z3="0.09167"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.19359"
                        y3="-0.84977"
                        z3="-0.15501"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.5863"
                        y3="1.01801"
                        z3="-0.46045"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.74079"
                        y3="-1.27034"
                        z3="0.3983"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.78921"
                        y3="1.48293"
                        z3="0.21107"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.7407"
                        y3="0.02992"
                        z3="0.01418"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.55011"
                        y3="-1.2086"
                        z3="-0.20138"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.97437"
                        y3="1.12081"
                        z3="-0.42631"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.12758"
                        y3="-1.16551"
                        z3="0.42544"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.13429"
                        y3="1.12505"
                        z3="0.16571"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.5118"
                        y3="-0.21343"
                        z3="-0.03985"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.98893"
                        y3="1.87437"
                        z3="-0.79333"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.26162"
                        y3="-2.20109"
                        z3="0.71465"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.48552"
                        y3="2.52255"
                        z3="0.37053"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.83012"
                        y3="-2.25223"
                        z3="-0.36168"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.47371"
                        y3="2.04528"
                        z3="-0.74187"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.74647"
                        y3="-2.00444"
                        z3="0.76665"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.90451"
                        y3="1.88819"
                        z3="0.29043"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.57229"
                        y3="-0.47415"
                        z3="-0.07284"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
               </bondArray>
               <formula concise="C13H8N4O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.16409999999985</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/C13H8N4O3/c18-13-11-3-1-2-4-12(11)14-15-16(13)9-5-7-10(8-6-9)17(19)20/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,16,12,13,17,18,8,15,9,11,10,6,5,4,7,1,2,3/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1,19.1,20.1/rA:28O1O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s5;s2s3;s4;;s1s4s9;s6s9;s8;s8;s9;s7;s11;s12s15;s13s15;s14;s16s19;s12;s13;s14;s16;s17;s18;s19;s20;/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-17235.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=000271084.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000271084</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 4 4 4 5 6 7 8 8 9 9 9 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">10 7 7 5 8 10 6 11 15 12 13 10 11 14 16 17 21 18 22 19 23 17 18 20 24 25 26 20 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.2082 1.2204 1.2206 1.3834 1.4523 1.461 1.2389 1.4328 1.476 1.4075 1.4104 1.4781 1.4149 1.4059 1.4039 1.3923 1.0959 1.391 1.0936 1.3926 1.0947 1.404 1.405 1.3933 1.0924 1.0971 1.0969 1.4058 1.0914 1.0926</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="47">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">5 5 8 4 5 2 2 3 4 4 12 10 10 11 1 1 4 6 6 9 8 8 17 8 8 18 9 9 19 7 7 17 11 11 20 12 12 15 13 13 15 14 14 20 16 16 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">8 10 10 6 11 3 15 15 12 13 13 11 14 14 4 9 9 9 16 16 17 21 21 18 22 22 19 23 23 17 18 18 20 24 24 15 25 25 15 26 26 20 27 27 19 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">115.2071 121.9582 122.8311 123.1013 122.8743 124.788 117.6162 117.5958 119.8674 119.4184 120.7138 120.1566 120.4685 119.3748 120.3013 126.2599 113.4388 118.4673 120.5547 120.978 119.5331 120.9084 119.5507 119.5706 120.7368 119.691 119.5696 119.3173 121.113 119.5448 119.4767 120.9785 118.7195 119.7825 121.498 119.6352 120.593 119.7718 119.5681 120.7255 119.7063 120.5847 119.8815 119.5339 120.7733 119.7366 119.4902</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">8 10 5 5 10 10 5 5 8 8 4 5 5 2 2 3 3 4 4 13 13 4 4 12 12 11 11 14 14 10 10 14 14 10 10 11 11 6 6 9 9 8 8 21 21 8 8 22 22 9 9 23 23 7 7 18 18 7 7 17 17 11 11 24 24 14 14 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">4 4 4 4 4 4 4 4 4 4 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">5 5 8 8 8 8 10 10 10 10 6 11 11 15 15 15 15 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">6 6 12 13 12 13 1 9 1 9 11 9 16 17 18 17 18 17 21 17 21 18 22 18 22 1 4 1 4 6 16 6 16 19 23 19 23 20 24 20 24 15 25 15 25 15 26 15 26 20 27 20 27 12 25 12 25 13 26 13 26 19 28 19 28 16 28 16 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">179.2408 -0.0839 151.0893 -28.6914 -29.5925 150.6268 -179.4644 0.5482 1.2627 -178.7247 -0.3688 0.2929 -179.6583 -0.4178 179.6191 179.6045 -0.3587 -179.9335 1.0931 -0.1557 -179.1291 179.6605 0.1235 -0.1184 -179.6553 179.4193 -0.5942 -0.5006 179.4859 0.2237 -179.8253 -179.8555 0.0955 179.8699 -0.1396 -0.0506 179.9399 179.8793 -0.1143 -0.0707 179.9357 0.2969 -179.8052 179.2844 -0.8177 0.2454 -179.917 179.7872 -0.3752 -0.0168 179.9877 179.9929 -0.0026 179.8666 -0.0321 -0.1708 179.9304 179.8587 0.0194 -0.1039 -179.9432 0.0021 -179.9893 179.9955 0.0041 0.0419 -179.9667 -179.9626 0.0288</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">156</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 9316 NPrTT= 49272 LenC2= 7845 LenP2D= 26026.</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= 216 RedAO= T EigKep= 4.69D-04 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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 13 out of a maximum of 156</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="78">0.00266 0.00684 0.01006 0.01383 0.01629 0.01634 0.01657 0.01781 0.01834 0.02000 0.02055 0.02058 0.02064 0.02076 0.02098 0.02098 0.02107 0.02108 0.02117 0.02127 0.02133 0.02141 0.02152 0.04409 0.09161 0.11008 0.15864 0.15922 0.16000 0.16003 0.16009 0.16029 0.16068 0.16252 0.21968 0.22039 0.22473 0.22896 0.23830 0.24564 0.24597 0.24977 0.24999 0.25007 0.25811 0.26316 0.26881 0.28539 0.32991 0.34014 0.34041 0.34104 0.34287 0.34425 0.34520 0.34541 0.34647 0.35088 0.36642 0.38992 0.39619 0.40265 0.41305 0.41608 0.43697 0.43934 0.44478 0.45474 0.45883 0.45985 0.47419 0.47593 0.50544 0.56589 0.63205 0.84261 0.95168 1.01668</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.06453447D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00195333 0.00000177 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000101 0.00000008 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="146">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="146">2.38831 2.44140 2.44205 2.77557 2.72591 2.71388 2.44597 2.68051 2.79915 2.68739 2.68931 2.79119 2.69262 2.67730 2.68097 2.65815 2.05832 2.65201 2.06101 2.65918 2.06761 2.66443 2.66858 2.65567 2.06712 2.06521 2.06512 2.69024 2.06895 2.06869 1.95084 2.16489 2.16727 2.08406 2.12317 2.16484 2.05975 2.05860 2.11849 2.07113 2.09344 2.09697 2.10001 2.08620 2.14964 2.15704 1.97647 2.12079 2.05497 2.10742 2.09113 2.09825 2.09361 2.09822 2.08529 2.09966 2.08862 2.06862 2.12594 2.08209 2.07978 2.12131 2.07999 2.06939 2.13381 2.08400 2.11270 2.08648 2.07827 2.11835 2.08656 2.10411 2.09065 2.08843 2.10003 2.09265 2.09051 3.11714 -0.00448 2.74782 -0.37627 -0.41377 2.74532 3.13945 0.00620 0.02027 -3.11298 -0.00103 0.00416 -3.13830 0.00784 -3.13084 -3.13236 0.01216 -3.12596 0.03682 -0.00209 -3.12250 3.12658 -0.00812 0.00223 -3.13247 -3.13616 -0.00295 0.00297 3.13618 -0.00194 3.14055 -3.14109 0.00140 -3.13882 0.00164 0.00033 3.14078 3.14028 -0.00085 -0.00218 3.13988 0.00071 3.14134 3.12117 -0.02138 -0.00098 3.13537 3.13366 -0.01317 -0.00125 3.14078 3.14151 0.00036 -3.13805 0.00449 0.00055 -3.14010 3.13819 0.00174 -0.00042 -3.13686 0.00124 -3.14044 -3.14083 0.00067 0.00046 -3.14104 -3.14157 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="146">0.00003 -0.00003 -0.00003 -0.00016 0.00000 -0.00002 0.00012 -0.00004 -0.00007 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="146">-0.00013 -0.00006 -0.00007 -0.00024 0.00007 0.00015 0.00011 -0.00002 0.00018 -0.00002 0.00004 -0.00012 -0.00008 0.00000 -0.00001 0.00004 0.00000 -0.00002 0.00000 -0.00006 0.00000 -0.00012 -0.00007 -0.00003 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 0.00004 -0.00010 0.00006 0.00010 -0.00007 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00004 0.00002 0.00002 -0.00003 -0.00009 0.00005 0.00005 0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00005 0.00001 0.00002 -0.00001 -0.00002 -0.00008 -0.00008 0.00016 0.00000 0.00001 -0.00002 -0.00009 -0.00001 0.00010 -0.00010 0.00001 0.00010 0.00000 -0.00004 0.00003 -0.00001 -0.00003 0.00004 0.00007 0.00002 0.00112 0.00102 0.00117 0.00106 -0.00010 -0.00003 -0.00015 -0.00008 0.00001 -0.00003 -0.00002 0.00006 0.00007 -0.00016 -0.00015 -0.00010 -0.00014 0.00001 -0.00003 0.00011 0.00012 0.00001 0.00002 0.00007 0.00000 0.00008 0.00001 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00003 0.00000 -0.00002 -0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="146">0.00005 -0.00001 -0.00001 -0.00022 0.00007 0.00001 0.00011 -0.00008 -0.00009 0.00003 0.00006 0.00000 0.00001 0.00002 0.00006 0.00000 -0.00001 -0.00005 -0.00002 0.00001 0.00000 0.00003 0.00007 -0.00002 0.00001 0.00001 0.00001 0.00005 0.00001 0.00001 -0.00011 0.00001 0.00012 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00006 -0.00003 -0.00003 -0.00004 0.00001 0.00003 0.00013 -0.00015 0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00008 0.00005 -0.00013 0.00001 -0.00006 0.00005 0.00009 -0.00007 -0.00001 0.00009 -0.00004 -0.00005 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00045 -0.00019 0.00166 0.00188 0.00230 0.00252 0.00032 0.00025 -0.00040 -0.00047 -0.00002 0.00014 0.00010 -0.00004 -0.00010 0.00012 0.00007 0.00012 0.00020 -0.00010 -0.00002 -0.00014 -0.00014 0.00008 0.00008 -0.00019 -0.00011 -0.00017 -0.00009 -0.00007 -0.00003 -0.00009 -0.00005 -0.00001 0.00000 0.00001 0.00002 0.00009 0.00005 0.00005 0.00001 0.00009 0.00003 0.00000 -0.00005 -0.00004 0.00000 -0.00004 0.00000 0.00002 0.00004 0.00001 0.00004 -0.00011 -0.00005 -0.00006 0.00000 0.00008 0.00005 0.00003 0.00000 -0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="146">-0.00007 -0.00007 -0.00007 -0.00046 0.00014 0.00016 0.00022 -0.00010 0.00009 0.00002 0.00011 -0.00012 -0.00006 0.00002 0.00005 0.00004 -0.00001 -0.00007 -0.00002 -0.00005 0.00000 -0.00010 0.00000 -0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00007 -0.00009 0.00018 0.00012 -0.00008 -0.00004 0.00003 0.00001 0.00009 -0.00002 -0.00008 -0.00002 0.00003 -0.00001 0.00003 -0.00010 0.00006 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00004 -0.00005 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00005 0.00004 0.00000 -0.00008 0.00008 -0.00001 -0.00003 0.00005 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00052 -0.00017 0.00278 0.00289 0.00347 0.00358 0.00022 0.00022 -0.00055 -0.00055 -0.00001 0.00011 0.00008 0.00002 -0.00003 -0.00004 -0.00009 0.00002 0.00006 -0.00009 -0.00005 -0.00002 -0.00002 0.00009 0.00009 -0.00012 -0.00011 -0.00009 -0.00009 -0.00005 -0.00001 -0.00007 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00008 0.00004 0.00004 0.00000 0.00006 0.00003 0.00002 -0.00001 -0.00004 0.00000 -0.00005 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00007 -0.00004 -0.00002 0.00001 0.00006 0.00001 0.00001 -0.00003 -0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="146">2.38824 2.44133 2.44197 2.77511 2.72605 2.71404 2.44619 2.68040 2.79923 2.68740 2.68942 2.79107 2.69255 2.67732 2.68103 2.65818 2.05831 2.65194 2.06098 2.65912 2.06761 2.66434 2.66857 2.65562 2.06712 2.06520 2.06511 2.69025 2.06895 2.06869 1.95077 2.16480 2.16744 2.08418 2.12309 2.16480 2.05978 2.05860 2.11858 2.07111 2.09336 2.09695 2.10004 2.08619 2.14968 2.15695 1.97653 2.12080 2.05497 2.10741 2.09115 2.09822 2.09362 2.09825 2.08524 2.09967 2.08863 2.06860 2.12595 2.08209 2.07974 2.12135 2.08000 2.06934 2.13384 2.08400 2.11262 2.08657 2.07825 2.11832 2.08660 2.10412 2.09062 2.08845 2.10001 2.09265 2.09053 3.11766 -0.00465 2.75060 -0.37338 -0.41030 2.74890 3.13967 0.00642 0.01972 -3.11353 -0.00104 0.00427 -3.13822 0.00785 -3.13087 -3.13240 0.01207 -3.12594 0.03688 -0.00218 -3.12255 3.12656 -0.00814 0.00232 -3.13238 -3.13628 -0.00306 0.00288 3.13609 -0.00199 3.14054 -3.14116 0.00137 -3.13884 0.00164 0.00033 3.14080 3.14036 -0.00081 -0.00214 3.13988 0.00077 3.14138 3.12119 -0.02139 -0.00103 3.13537 3.13361 -0.01318 -0.00123 3.14081 3.14151 0.00037 -3.13812 0.00445 0.00053 -3.14009 3.13825 0.00176 -0.00040 -3.13690 0.00122 -3.14048 -3.14081 0.00066 0.00045 -3.14102 -3.14159 0.00012</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">0.000155 0.000020 0.008172 0.001953</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">-1.591078e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 4 4 4 5 6 7 8 8 9 9 9 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">10 7 7 5 8 10 6 11 15 12 13 10 11 14 16 17 21 18 22 19 23 17 18 20 24 25 26 20 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.2638 1.2919 1.2923 1.4688 1.4425 1.4361 1.2944 1.4185 1.4812 1.4221 1.4231 1.477 1.4249 1.4168 1.4187 1.4066 1.0892 1.4034 1.0906 1.4072 1.0941 1.41 1.4121 1.4053 1.0939 1.0929 1.0928 1.4236 1.0948 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">5 5 8 4 5 2 2 3 4 4 12 10 10 11 1 1 4 6 6 9 8 8 17 8 8 18 9 9 19 7 7 17 11 11 20 12 12 15 13 13 15 14 14 20 16 16 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">8 10 10 6 11 3 15 15 12 13 13 11 14 14 4 9 9 9 16 16 17 21 21 18 22 22 19 23 23 17 18 18 20 24 24 15 25 25 15 26 26 20 27 27 19 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">111.7752 124.039 124.1752 119.4081 121.6487 124.0362 118.015 117.9488 121.3804 118.6668 119.9452 120.1476 120.3219 119.5304 123.1655 123.5895 113.2431 121.5125 117.7411 120.7464 119.8129 120.221 119.955 120.2189 119.4785 120.3014 119.6693 118.5231 121.8076 119.295 119.1624 121.5423 119.1746 118.5673 122.2581 119.4046 121.0488 119.5466 119.076 121.3725 119.5508 120.5565 119.7853 119.6582 120.3226 119.8999 119.7775</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">8 10 5 5 10 10 5 5 8 8 4 5 5 2 2 3 3 4 4 13 13 4 4 12 12 11 11 14 14 10 10 14 14 10 10 11 11 6 6 9 9 8 8 21 21 8 8 22 22 9 9 23 23 7 7 18 18 7 7 17 17 11 11 24 24 14 14 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">4 4 4 4 4 4 4 4 4 4 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">5 5 8 8 8 8 10 10 10 10 6 11 11 15 15 15 15 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">6 6 12 13 12 13 1 9 1 9 11 9 16 17 18 17 18 17 21 17 21 18 22 18 22 1 4 1 4 6 16 6 16 19 23 19 23 20 24 20 24 15 25 15 25 15 26 15 26 20 27 20 27 12 25 12 25 13 26 13 26 19 28 19 28 16 28 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">178.5992 -0.2568 157.4384 -21.5589 -23.7075 157.2953 179.8773 0.3551 1.1614 -178.3608 -0.0592 0.2384 -179.8114 0.4491 -179.3837 -179.4708 0.6964 -179.1043 2.1094 -0.1197 -178.906 179.1401 -0.4652 0.128 -179.4773 -179.6889 -0.169 0.17 179.6898 -0.1112 179.94 -179.9711 0.0801 -179.841 0.094 0.0187 179.9536 179.9247 -0.0487 -0.1247 179.902 0.0405 179.9856 178.8301 -1.2248 -0.0563 179.6433 179.5457 -0.7547 -0.0718 179.9534 179.9955 0.0207 -179.7969 0.2572 0.0318 -179.9142 179.805 0.0998 -0.0239 -179.729 0.0713 -179.9341 -179.9564 0.0382 0.0266 -179.9681 -179.9986</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.91349"
                                 y3="1.960558"
                                 z3="0.249268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.709243"
                                 y3="1.191015"
                                 z3="-0.324548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.842949"
                                 y3="-0.826965"
                                 z3="0.442794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.47855"
                                 y3="-0.292776"
                                 z3="-0.080604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.962841"
                                 y3="-1.574136"
                                 z3="-0.274245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.171903"
                                 y3="-1.841709"
                                 z3="-0.313827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="5.21223"
                                 y3="0.140051"
                                 z3="0.046774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.968734"
                                 y3="-0.177121"
                                 z3="-0.046599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.802455"
                                 y3="0.494494"
                                 z3="0.049874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.368961"
                                 y3="0.852624"
                                 z3="0.091674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.193591"
                                 y3="-0.849765"
                                 z3="-0.155013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.586297"
                                 y3="1.01801"
                                 z3="-0.460454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.740789"
                                 y3="-1.270339"
                                 z3="0.398295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.789205"
                                 y3="1.482932"
                                 z3="0.21107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.7407"
                                 y3="0.029923"
                                 z3="0.014182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.550107"
                                 y3="-1.208602"
                                 z3="-0.201378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.974374"
                                 y3="1.12081"
                                 z3="-0.426305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.127582"
                                 y3="-1.16551"
                                 z3="0.42544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.13429"
                                 y3="1.125051"
                                 z3="0.165706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.511803"
                                 y3="-0.21343"
                                 z3="-0.039849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.988928"
                                 y3="1.874373"
                                 z3="-0.793325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.261615"
                                 y3="-2.20109"
                                 z3="0.714647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.485516"
                                 y3="2.522545"
                                 z3="0.370528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.830115"
                                 y3="-2.252228"
                                 z3="-0.361678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.47371"
                                 y3="2.045285"
                                 z3="-0.741874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.746474"
                                 y3="-2.00444"
                                 z3="0.766652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.904508"
                                 y3="1.888194"
                                 z3="0.29043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.572289"
                                 y3="-0.474154"
                                 z3="-0.072836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                        </bondArray>
                        <formula concise="C13H8N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.16409999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8N4O3/c18-13-11-3-1-2-4-12(11)14-15-16(13)9-5-7-10(8-6-9)17(19)20/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,16,12,13,17,18,8,15,9,11,10,6,5,4,7,1,2,3/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1,19.1,20.1/rA:28O1O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s5;s2s3;s4;;s1s4s9;s6s9;s8;s8;s9;s7;s11;s12s15;s13s15;s14;s16s19;s12;s13;s14;s16;s17;s18;s19;s20;/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">1.3452260 0.1438194 0.1313745</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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                            size="216">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="216">1.13243 0.85923 0.97158 0.84034 1.28895 1.10354 1.02517 0.38817 0.22850 0.35579 1.13260 0.85893 0.98222 0.90597 1.30627 0.99889 1.04482 0.39027 0.22454 0.33928 1.13260 0.85893 0.98212 0.90632 1.26037 1.05051 1.03909 0.36343 0.25542 0.33615 1.15934 0.83075 0.83549 0.78028 0.97451 0.94016 1.11762 0.19172 0.08905 0.43404 1.16010 0.82978 0.92587 0.79466 1.03340 0.95117 0.84522 0.08431 0.14667 0.24250 1.15986 0.83001 0.90470 0.77726 0.88529 1.15102 0.86417 -0.02379 0.27573 0.25982 1.15949 0.83052 0.90116 0.55790 1.03377 0.96997 0.98192 0.18938 0.07779 0.26227 1.17439 0.81404 0.76889 0.31365 0.79158 0.95547 0.82639 -0.11592 -0.17067 0.13547 1.17428 0.81378 0.75133 0.48014 0.90668 0.92830 0.80428 -0.00766 -0.18127 0.22867 1.17444 0.81389 0.79048 0.18454 0.91771 0.84489 0.76377 0.08237 0.08719 0.15403 1.17436 0.81380 0.76604 0.40168 0.91434 0.87986 0.79932 -0.05092 0.02881 0.21417 1.17434 0.81404 0.75345 0.55528 0.93565 0.92295 0.77568 0.03602 0.12247 0.21586 1.17434 0.81404 0.75277 0.55624 0.92643 0.92558 0.78191 0.04734 0.15493 0.21243 1.17437 0.81399 0.75615 0.55084 0.92474 0.95442 0.74182 0.01702 0.16676 0.20780 1.17436 0.81395 0.76910 0.35951 0.78403 0.94531 0.85974 -0.03828 -0.19850 0.16986 1.17437 0.81403 0.75738 0.53350 0.91443 0.95892 0.75134 0.04546 0.14848 0.21221 1.17436 0.81401 0.75370 0.57257 0.93287 0.92538 0.76761 0.10323 0.13616 0.20176 1.17436 0.81403 0.75384 0.56505 0.93949 0.91699 0.76976 0.10241 0.11960 0.20412 1.17439 0.81411 0.75806 0.53086 0.94000 0.93041 0.74698 0.06102 0.04730 0.22475 1.17441 0.81412 0.76017 0.51833 0.95457 0.91654 0.74116 0.13672 -0.04846 0.22337 0.50487 0.20115 0.50827 0.20621 0.50949 0.21379 0.50988 0.21989 0.50521 0.20856 0.50530 0.20777 0.51558 0.23762 0.51514 0.23844</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-8.0849 0.4272 0.0591</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.0964</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.2524 -116.2315 -113.9826</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.4373 -0.9544 -3.1278</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.7635 0.2573 2.5062 -5.4373 -0.9544 -3.1278</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-437.6798 6.9286 3.3379 -6.8841 -0.6184 -0.5672 15.2918 -0.2062 4.5564 -2.2398</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9319.2725 -1006.4026 -172.8816 -95.3604 -58.9458 -60.3006 -15.7589 -22.2741 8.6175 -1560.2762 -1521.0582 -195.0816 58.4795 -11.4940 0.8876</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="-0.983565"
                                 y3="2.092768"
                                 z3="0.164746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.794451"
                                 y3="1.202227"
                                 z3="-0.27262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.881971"
                                 y3="-0.986485"
                                 z3="0.367589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.487753"
                                 y3="-0.219555"
                                 z3="-0.065329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.928837"
                                 y3="-1.614106"
                                 z3="-0.19931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.195177"
                                 y3="-1.881501"
                                 z3="-0.214487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="5.23267"
                                 y3="0.080707"
                                 z3="0.036704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.950529"
                                 y3="-0.113817"
                                 z3="-0.034759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.806458"
                                 y3="0.511005"
                                 z3="0.025036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.38145"
                                 y3="0.8989"
                                 z3="0.047862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.172967"
                                 y3="-0.859909"
                                 z3="-0.103512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.611625"
                                 y3="1.09638"
                                 z3="-0.382259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.7116"
                                 y3="-1.258928"
                                 z3="0.332347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.81798"
                                 y3="1.497041"
                                 z3="0.133594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.753253"
                                 y3="0.012615"
                                 z3="0.008835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.537718"
                                 y3="-1.246827"
                                 z3="-0.12558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.01675"
                                 y3="1.157216"
                                 z3="-0.359175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.113455"
                                 y3="-1.197648"
                                 z3="0.355375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.171249"
                                 y3="1.111801"
                                 z3="0.113658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.531593"
                                 y3="-0.259326"
                                 z3="-0.016127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.033237"
                                 y3="1.980643"
                                 z3="-0.646705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.197009"
                                 y3="-2.185609"
                                 z3="0.589155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.517994"
                                 y3="2.544598"
                                 z3="0.232351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.778711"
                                 y3="-2.308964"
                                 z3="-0.22731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.545539"
                                 y3="2.076627"
                                 z3="-0.622639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.716178"
                                 y3="-2.063686"
                                 z3="0.639885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.954468"
                                 y3="1.872131"
                                 z3="0.198184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.588345"
                                 y3="-0.5447"
                                 z3="-0.03071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                        </bondArray>
                        <formula concise="C13H8N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.16409999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8N4O3/c18-13-11-3-1-2-4-12(11)14-15-16(13)9-5-7-10(8-6-9)17(19)20/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,16,12,13,17,18,8,15,9,11,10,6,5,4,7,1,2,3/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1,19.1,20.1/rA:28O1O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s5;s2s3;s4;;s1s4s9;s6s9;s8;s8;s9;s7;s11;s12s15;s13s15;s14;s16s19;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 6.850245 0.000000 7.527186 2.282102 0.000000 2.376048 6.444418 6.430318 0.000000 3.725110 7.289699 6.863118 1.468768 0.000000 4.172126 8.564281 8.147403 2.387385 1.294352 0.000000 6.535011 1.291931 1.292275 5.729207 6.394706 7.686759 0.000000 2.941010 5.025150 5.024197 1.442487 2.410386 3.612820 4.287153 0.000000 2.417525 8.633772 8.823186 2.432750 2.844624 2.480952 8.050644 3.809058 0.000000 1.263841 7.189455 7.510938 1.436123 2.565376 2.908885 6.664544 2.543727 1.477034 0.000000 3.685613 9.203020 9.068068 2.760776 2.369411 1.418463 8.459264 4.191013 1.424872 2.515125 0.000000 2.833199 4.185601 4.810037 2.497903 3.719429 4.836079 3.784057 1.422105 4.475266 3.030264 5.176590 0.000000 4.304169 4.805511 4.179409 2.464872 2.716748 3.993686 3.778884 1.423121 4.862093 3.782078 4.920181 2.463358 0.000000 2.896510 9.625526 10.015573 3.751891 4.258780 3.764200 9.161313 5.036058 1.416767 2.510339 2.455092 5.468752 6.181515 0.000000 5.175789 2.379261 2.378728 4.248004 4.960999 6.246708 1.481246 2.805913 6.578636 5.210777 6.981865 2.431886 2.426897 7.716389 0.000000 4.885610 10.619473 10.434602 4.178652 3.628271 2.428625 9.861499 5.604713 2.471825 3.820504 1.418710 6.585661 6.266085 2.848509 8.387160 0.000000 4.141530 2.779414 3.651456 3.776690 4.824255 6.034808 2.495174 2.447456 5.871537 4.424542 6.515117 1.406630 2.831849 6.860892 1.409957 7.931202 0.000000 5.258208 3.652604 2.776584 3.755311 4.101371 5.382748 2.495358 2.450540 6.170412 4.969331 6.312190 2.839395 1.403383 7.440117 1.412150 7.666433 2.462786 0.000000 4.301348 10.972873 11.253486 4.872338 5.052383 4.233739 10.455171 6.245024 2.441525 3.796344 2.815659 6.800996 7.282979 1.407175 8.992548 2.453920 8.201765 8.603970 0.000000 5.123437 11.422836 11.443139 5.044236 4.801494 3.715168 10.769761 6.483781 2.832219 4.309207 2.435458 7.279942 7.320142 2.458395 9.288860 1.405320 8.671703 8.703753 1.423616 0.000000 2.176813 4.838908 5.774328 2.737203 4.119723 5.052289 4.659618 2.183594 4.165852 2.735563 5.104502 1.089213 3.451599 4.937311 3.420724 6.459386 2.166802 3.928487 6.310996 6.965061 0.000000 4.820740 5.775514 4.841059 2.670607 2.338272 3.499321 4.661325 2.177692 4.859805 4.056556 4.618869 3.447753 1.090638 6.238555 3.421014 5.854849 3.922405 2.168752 7.187052 7.025028 4.348773 0.000000 2.575276 9.422239 10.042220 4.112362 4.917814 4.641106 9.093028 5.206363 2.164432 2.703179 3.438389 5.365452 6.467261 1.094131 7.702722 3.942443 6.706535 7.615488 2.190947 3.460970 4.669527 6.688305 0.000000 5.825125 11.141017 10.758856 4.775372 3.912178 2.618690 10.296017 6.138398 3.450461 4.680544 2.166448 7.242704 6.598479 3.941945 8.845331 1.093875 8.532350 7.991297 3.460055 2.193729 7.235700 6.032500 5.035649 0.000000 4.597067 2.438174 3.977703 4.674451 5.815562 6.984925 2.695337 3.446408 6.574079 5.109974 7.350582 2.181442 3.924443 7.424906 2.168421 8.753939 1.092862 3.444428 8.800875 9.392489 2.514250 5.015046 7.130463 9.417155 0.000000 6.292015 3.977194 2.434167 4.644478 4.741575 5.975554 2.694809 3.450499 7.039307 5.925640 7.032924 3.931912 2.181868 8.348571 2.170397 8.329465 3.444057 1.092814 9.452353 9.444963 5.020964 2.522627 8.586944 8.542559 4.331890 0.000000 4.975909 11.777415 12.177917 5.859143 6.129341 5.328445 11.330813 7.188687 3.434037 4.677848 3.910475 7.627874 8.281915 2.170125 9.886025 3.440916 9.016901 9.574731 1.094842 2.183543 7.039434 8.231752 2.527802 4.364058 9.537594 10.450222 0.000000 6.197418 12.507754 12.484495 6.109349 5.762125 4.595731 11.837740 7.551178 3.926868 5.403879 3.430666 8.369961 8.338526 3.445377 10.356680 2.169575 9.760239 9.731410 2.184720 1.094704 8.052659 7.980511 4.363487 2.534967 10.484147 10.437443 2.509037 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2892431 0.1425592 0.1292338</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= 203 203 203 203 203 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 9316 NPrTT= 49272 LenC2= 7829 LenP2D= 25898.</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= 216 RedAO= T EigKep= 4.74D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 203 203 203 203 203 MxSgAt= 28 MxSgA2= 28.</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">-943.081015236230</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.670453547962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.410561688268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.381754520366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.711300972404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.404004269677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022249749312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.520360402727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116356133050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.532572289932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012211887205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.540553377652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007981087720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.542242024573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001688646921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.542350396329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108371756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.542376716430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026320101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.542379526089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002809659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.542349005165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000030520924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.542348931803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000073362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.542349150281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000218478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.542349192394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.542349256346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.542349267028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.542349267387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.542349267390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.542349267417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-943.542349267</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">9.404593689341e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.982527177089e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.708243908479e+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=279904980.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161166 IEndB=      161166 NGot=   939524096 MDV=   664728165</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728165 LenY=   664681068</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=  23436 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">-3.18084451e+00 1.68089789e-01 2.32443573e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018895822 0.073952569 0.012107031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037228200 0.084029325 -0.029795942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047967501 -0.077749016 0.031551939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002497277 0.028221125 0.003417423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.073423423 -0.021574692 -0.001835317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.081307737 -0.022535021 -0.002941191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.068572201 -0.005078358 -0.001199169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017593701 -0.001956924 0.000648644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004566189 0.002262960 0.000437278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013768074 -0.063342634 -0.009639004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019799433 -0.000897329 -0.000239037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007638887 0.009975177 -0.004734816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008982763 -0.007751174 0.001661610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005801461 0.012592046 0.001815835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011777962 -0.000475709 -0.000340088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000157615 -0.011851674 -0.001913593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012254702 0.008240584 -0.002661725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012825043 -0.007195282 0.002950595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007552940 0.009087016 0.001543041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012060491 -0.004613784 -0.000623330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002845417 -0.004511264 0.001270438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002011263 0.001963090 -0.001309995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000804099 -0.000278899 -0.000099362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001476857 -0.001365905 -0.000221660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000350545 -0.002704625 0.000698889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000656557 0.002449235 -0.000769750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001455511 0.001787819 0.000298507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001504621 -0.000678656 -0.000077252</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.084029325</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.024357592</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">-943.568702630775</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.568752174832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049544057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.568749490277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002684556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.568752824652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003334376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.568752865087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.568752936327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.568752953094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.568752954856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.568752955004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.568752955016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.568752955009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-943.568752955</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.393268199793e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.950923602287e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.693256557013e+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=279904980.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161166 IEndB=      161166 NGot=   939524096 MDV=   664728165</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728165 LenY=   664681068</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=  23436 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="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3135.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-16T07:43:31.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O N N N N C C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.193684 -0.183785 -0.184946 -0.352958 -0.013676 -0.084068 0.035827 0.506715 0.101483 0.186676 0.058545 -0.305743 -0.346007 -0.307921 0.360912 -0.310127 -0.381640 -0.359637 -0.227884 -0.190928 0.293979 0.285521 0.276724 0.270228 0.286234 0.286936 0.246806 0.246419</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">1.13253 0.85915 0.97477 0.86562 1.29765 1.04927 1.02745 0.42075 0.23704 0.37650 1.13276 0.85882 0.99160 0.92961 1.28484 0.96409 1.03628 0.40559 0.24096 0.36211 1.13276 0.85882 0.99148 0.92992 1.25347 0.99937 1.03235 0.38905 0.26029 0.36034 1.15940 0.83072 0.83704 0.79415 0.97488 0.92695 1.10532 0.17305 0.09863 0.43420 1.16045 0.82946 0.94784 0.86222 1.00496 0.87053 0.83985 0.08359 0.15468 0.26332 1.15997 0.82993 0.91070 0.80753 0.87698 1.13832 0.84042 -0.02212 0.27143 0.26861 1.15967 0.83046 0.89483 0.64659 1.00561 0.94301 0.95948 0.17762 0.06805 0.29241 1.17440 0.81406 0.76804 0.33329 0.79478 0.95573 0.81545 -0.12047 -0.15446 0.16073 1.17431 0.81379 0.75211 0.48741 0.91045 0.92105 0.79287 -0.01785 -0.19409 0.22972 1.17449 0.81394 0.78831 0.21059 0.90747 0.83762 0.75846 0.08645 0.07080 0.16708 1.17436 0.81382 0.76542 0.41027 0.90900 0.87955 0.80281 -0.05214 0.02132 0.22066 1.17436 0.81404 0.75412 0.56293 0.92843 0.92924 0.76443 0.02893 0.12495 0.21990 1.17435 0.81405 0.75278 0.56880 0.92398 0.92788 0.77177 0.02515 0.15238 0.21792 1.17439 0.81401 0.75663 0.56167 0.91600 0.95743 0.73425 0.01226 0.16553 0.20877 1.17439 0.81398 0.76930 0.36510 0.77248 0.94954 0.85260 -0.07109 -0.21068 0.18619 1.17440 0.81403 0.75851 0.54601 0.90779 0.95938 0.73989 0.03917 0.14356 0.21535 1.17438 0.81402 0.75465 0.57851 0.92950 0.92936 0.75659 0.10280 0.12592 0.20676 1.17438 0.81403 0.75434 0.57234 0.93511 0.92301 0.75875 0.10651 0.11345 0.20827 1.17443 0.81412 0.75919 0.54303 0.93605 0.92675 0.73376 0.06350 0.04087 0.22942 1.17444 0.81414 0.75985 0.53035 0.95082 0.91073 0.73591 0.13351 -0.04224 0.23012 0.50578 0.18757 0.50895 0.19912 0.50811 0.20993 0.50907 0.22150 0.50594 0.20517 0.50608 0.20450 0.51357 0.24071 0.51353 0.24016</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O N N N N C C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.240721 -0.206667 -0.207870 -0.334349 -0.016910 -0.081750 0.022288 0.458444 0.130228 0.184771 0.054936 -0.301336 -0.329061 -0.300939 0.398176 -0.298104 -0.372485 -0.360197 -0.221123 -0.197634 0.306654 0.291931 0.281967 0.269424 0.288891 0.289419 0.245714 0.246303</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">-3.55252938e+00 -8.23003423e-03 -1.14318591e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-9.0296 -0.0209 -0.0291</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.0297</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-121.3048 -116.3436 -114.8710</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.7885 -0.7778 -2.5981</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.7983 1.1628 2.6354 -3.7885 -0.7778 -2.5981</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-478.9824 2.7669 2.7106 -9.3159 2.6438 -0.1808 14.9988 -0.7638 2.5827 -2.0686</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9545.4409 -1062.3538 -153.2663 -65.5369 -48.3922 -37.7629 -4.9359 -14.8246 17.1468 -1583.5117 -1541.0219 -204.1529 44.5143 -8.4949 4.7253</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">-943.568753</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.466E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.354E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.8239311,0.8645393,1.9593918,-2.8166506,-0.5782701,-1.9316057</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H8N4O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.5525294 -0.00823 -0.0114319</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="-0.98356549"
                        y3="2.09276786"
                        z3="0.16474588">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000822 0.000029585 -0.000008302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004680 -0.000023552 0.000004541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000006526 0.000028537 -0.000006750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000085119 -0.000133641 0.000003843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000179086 0.000168042 0.000027616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000144180 0.000001939 0.000000425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000054561 -0.000002893 -0.000004835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000017782 0.000007046 -0.000003585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007316 0.000030863 -0.000004222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000014509 -0.000057461 -0.000007238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000076494 -0.000046135 -0.000003529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001370 0.000015250 -0.000004739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000018001 -0.000025731 -0.000004512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000013927 0.000003977 -0.000002233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000141547 0.000020730 -0.000001102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000057107 0.000013464 0.000007687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000038722 -0.000009885 0.000002170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000065159 -0.000001673 0.000002352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000013628 0.000019479 0.000002359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000012005 -0.000038125 -0.000002141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006444 -0.000000884 -0.000000094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000464 0.000004289 0.000003469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002144 -0.000001367 -0.000003533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000010838 -0.000006378 0.000005357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001540 0.000002585 -0.000004580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005371 0.000002292 0.000003189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002436 -0.000002028 -0.000004085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002676 0.000001676 0.000002472</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.79445061"
                        y3="1.20222749"
                        z3="-0.27261976"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.88197101"
                        y3="-0.98648464"
                        z3="0.36758909"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.48775322"
                        y3="-0.21955539"
                        z3="-0.06532908"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.92883715"
                        y3="-1.61410632"
                        z3="-0.19930971"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.19517666"
                        y3="-1.88150109"
                        z3="-0.21448678"/>
                  <atom elementType="N"
                        id="a7"
                        x3="5.2326699"
                        y3="0.08070708"
                        z3="0.03670359"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.95052855"
                        y3="-0.11381719"
                        z3="-0.03475894"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.8064577"
                        y3="0.51100494"
                        z3="0.02503567"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.38145011"
                        y3="0.89890019"
                        z3="0.04786215"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.17296652"
                        y3="-0.85990933"
                        z3="-0.10351205"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.61162518"
                        y3="1.09638002"
                        z3="-0.38225921"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.71159982"
                        y3="-1.25892769"
                        z3="0.33234737"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.81798038"
                        y3="1.49704096"
                        z3="0.13359419"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.75325272"
                        y3="0.01261497"
                        z3="0.00883488"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.53771822"
                        y3="-1.24682666"
                        z3="-0.12557999"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.01674979"
                        y3="1.15721556"
                        z3="-0.35917529"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.11345535"
                        y3="-1.19764797"
                        z3="0.35537496"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.17124865"
                        y3="1.11180145"
                        z3="0.11365762"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.5315926"
                        y3="-0.25932564"
                        z3="-0.01612677"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.03323669"
                        y3="1.98064307"
                        z3="-0.64670482"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.19700927"
                        y3="-2.18560878"
                        z3="0.58915457"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.51799394"
                        y3="2.5445985"
                        z3="0.23235126"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.77871051"
                        y3="-2.30896387"
                        z3="-0.22730995"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.54553879"
                        y3="2.07662664"
                        z3="-0.62263915"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.71617753"
                        y3="-2.06368572"
                        z3="0.63988526"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.95446772"
                        y3="1.87213118"
                        z3="0.19818415"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.58834535"
                        y3="-0.54469961"
                        z3="-0.03071017"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.16409999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H8N4O3/c18-13-11-3-1-2-4-12(11)14-15-16(13)9-5-7-10(8-6-9)17(19)20/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,16,12,13,17,18,8,15,9,11,10,6,5,4,7,1,2,3/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1,19.1,20.1/rA:28O1O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s5;s2s3;s4;;s1s4s9;s6s9;s8;s8;s9;s7;s11;s12s15;s13s15;s14;s16s19;s12;s13;s14;s16;s17;s18;s19;s20;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271084</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H8N4O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.98357"
                        y3="2.09277"
                        z3="0.16475"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.79445"
                        y3="1.20223"
                        z3="-0.27262"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.88197"
                        y3="-0.98649"
                        z3="0.36759"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.48775"
                        y3="-0.21956"
                        z3="-0.06533"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.92884"
                        y3="-1.61411"
                        z3="-0.19931"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.19518"
                        y3="-1.8815"
                        z3="-0.21449"/>
                  <atom elementType="N"
                        id="a7"
                        x3="5.23267"
                        y3="0.08071"
                        z3="0.0367"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.95053"
                        y3="-0.11382"
                        z3="-0.03476"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.80646"
                        y3="0.51101"
                        z3="0.02504"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.38145"
                        y3="0.8989"
                        z3="0.04786"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.17297"
                        y3="-0.85991"
                        z3="-0.10351"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.61163"
                        y3="1.09638"
                        z3="-0.38226"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.7116"
                        y3="-1.25893"
                        z3="0.33235"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.81798"
                        y3="1.49704"
                        z3="0.13359"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.75325"
                        y3="0.01262"
                        z3="0.00884"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.53772"
                        y3="-1.24683"
                        z3="-0.12558"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.01675"
                        y3="1.15722"
                        z3="-0.35918"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.11346"
                        y3="-1.19765"
                        z3="0.35538"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.17125"
                        y3="1.1118"
                        z3="0.11366"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.53159"
                        y3="-0.25933"
                        z3="-0.01613"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.03324"
                        y3="1.98064"
                        z3="-0.64671"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.19701"
                        y3="-2.18561"
                        z3="0.58916"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.51799"
                        y3="2.5446"
                        z3="0.23235"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.77871"
                        y3="-2.30896"
                        z3="-0.22731"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.54554"
                        y3="2.07663"
                        z3="-0.62264"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.71618"
                        y3="-2.06369"
                        z3="0.63989"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.95447"
                        y3="1.87213"
                        z3="0.19818"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.58835"
                        y3="-0.5447"
                        z3="-0.03071"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
               </bondArray>
               <formula concise="C13H8N4O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.16409999999985</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/C13H8N4O3/c18-13-11-3-1-2-4-12(11)14-15-16(13)9-5-7-10(8-6-9)17(19)20/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,16,12,13,17,18,8,15,9,11,10,6,5,4,7,1,2,3/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1,19.1,20.1/rA:28O1O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s5;s2s3;s4;;s1s4s9;s6s9;s8;s8;s9;s7;s11;s12s15;s13s15;s14;s16s19;s12;s13;s14;s16;s17;s18;s19;s20;/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-17938.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=000271084-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">000271084</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000171 0.000042 0.005171 0.001482</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.954444e-07</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">1374.7714333028</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="-0.983565"
                                 y3="2.092768"
                                 z3="0.164746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.794451"
                                 y3="1.202227"
                                 z3="-0.27262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.881971"
                                 y3="-0.986485"
                                 z3="0.367589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.487753"
                                 y3="-0.219555"
                                 z3="-0.065329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.928837"
                                 y3="-1.614106"
                                 z3="-0.19931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.195177"
                                 y3="-1.881501"
                                 z3="-0.214487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="5.23267"
                                 y3="0.080707"
                                 z3="0.036704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.950529"
                                 y3="-0.113817"
                                 z3="-0.034759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.806458"
                                 y3="0.511005"
                                 z3="0.025036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.38145"
                                 y3="0.8989"
                                 z3="0.047862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.172967"
                                 y3="-0.859909"
                                 z3="-0.103512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.611625"
                                 y3="1.09638"
                                 z3="-0.382259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.7116"
                                 y3="-1.258928"
                                 z3="0.332347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.81798"
                                 y3="1.497041"
                                 z3="0.133594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.753253"
                                 y3="0.012615"
                                 z3="0.008835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.537718"
                                 y3="-1.246827"
                                 z3="-0.12558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.01675"
                                 y3="1.157216"
                                 z3="-0.359175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.113455"
                                 y3="-1.197648"
                                 z3="0.355375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.171249"
                                 y3="1.111801"
                                 z3="0.113658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.531593"
                                 y3="-0.259326"
                                 z3="-0.016127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.033237"
                                 y3="1.980643"
                                 z3="-0.646705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.197009"
                                 y3="-2.185609"
                                 z3="0.589155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.517994"
                                 y3="2.544598"
                                 z3="0.232351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.778711"
                                 y3="-2.308964"
                                 z3="-0.22731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.545539"
                                 y3="2.076627"
                                 z3="-0.622639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.716178"
                                 y3="-2.063686"
                                 z3="0.639885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.954468"
                                 y3="1.872131"
                                 z3="0.198184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.588345"
                                 y3="-0.5447"
                                 z3="-0.03071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                        </bondArray>
                        <formula concise="C13H8N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.16409999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8N4O3/c18-13-11-3-1-2-4-12(11)14-15-16(13)9-5-7-10(8-6-9)17(19)20/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,16,12,13,17,18,8,15,9,11,10,6,5,4,7,1,2,3/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1,19.1,20.1/rA:28O1O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s5;s2s3;s4;;s1s4s9;s6s9;s8;s8;s9;s7;s11;s12s15;s13s15;s14;s16s19;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 6.850245 0.000000 7.527186 2.282102 0.000000 2.376047 6.444418 6.430318 0.000000 3.725110 7.289699 6.863118 1.468768 0.000000 4.172126 8.564281 8.147404 2.387385 1.294352 0.000000 6.535010 1.291931 1.292275 5.729207 6.394706 7.686759 0.000000 2.941010 5.025150 5.024197 1.442487 2.410386 3.612821 4.287153 0.000000 2.417526 8.633772 8.823186 2.432751 2.844624 2.480952 8.050644 3.809059 0.000000 1.263841 7.189456 7.510938 1.436123 2.565376 2.908884 6.664544 2.543727 1.477035 0.000000 3.685613 9.203021 9.068068 2.760776 2.369411 1.418464 8.459264 4.191014 1.424871 2.515126 0.000000 2.833199 4.185601 4.810037 2.497903 3.719429 4.836079 3.784057 1.422104 4.475267 3.030264 5.176590 0.000000 4.304169 4.805512 4.179409 2.464872 2.716748 3.993686 3.778884 1.423122 4.862093 3.782078 4.920181 2.463358 0.000000 2.896510 9.625526 10.015573 3.751891 4.258780 3.764199 9.161313 5.036058 1.416767 2.510339 2.455092 5.468752 6.181515 0.000000 5.175789 2.379261 2.378728 4.248004 4.960999 6.246709 1.481245 2.805913 6.578637 5.210777 6.981865 2.431886 2.426897 7.716389 0.000000 4.885610 10.619473 10.434602 4.178652 3.628271 2.428624 9.861499 5.604714 2.471825 3.820504 1.418710 6.585660 6.266085 2.848509 8.387161 0.000000 4.141530 2.779414 3.651456 3.776690 4.824255 6.034809 2.495174 2.447456 5.871538 4.424542 6.515117 1.406631 2.831849 6.860892 1.409957 7.931203 0.000000 5.258208 3.652604 2.776584 3.755310 4.101370 5.382748 2.495359 2.450539 6.170412 4.969331 6.312190 2.839395 1.403383 7.440116 1.412150 7.666432 2.462787 0.000000 4.301349 10.972874 11.253486 4.872338 5.052383 4.233738 10.455171 6.245025 2.441525 3.796345 2.815659 6.800996 7.282980 1.407176 8.992549 2.453920 8.201766 8.603970 0.000000 5.123438 11.422837 11.443139 5.044237 4.801494 3.715168 10.769762 6.483782 2.832219 4.309207 2.435457 7.279942 7.320142 2.458396 9.288861 1.405320 8.671703 8.703753 1.423616 0.000000 2.176813 4.838908 5.774328 2.737203 4.119723 5.052289 4.659618 2.183594 4.165853 2.735563 5.104503 1.089213 3.451600 4.937311 3.420724 6.459386 2.166802 3.928486 6.310997 6.965062 0.000000 4.820740 5.775514 4.841060 2.670607 2.338272 3.499321 4.661325 2.177692 4.859805 4.056556 4.618870 3.447753 1.090638 6.238554 3.421015 5.854849 3.922406 2.168752 7.187052 7.025028 4.348773 0.000000 2.575277 9.422239 10.042220 4.112361 4.917813 4.641106 9.093028 5.206363 2.164431 2.703179 3.438389 5.365452 6.467261 1.094130 7.702722 3.942443 6.706535 7.615488 2.190947 3.460970 4.669528 6.688305 0.000000 5.825125 11.141017 10.758857 4.775373 3.912179 2.618690 10.296018 6.138399 3.450462 4.680544 2.166449 7.242705 6.598479 3.941945 8.845332 1.093875 8.532350 7.991297 3.460055 2.193729 7.235700 6.032500 5.035649 0.000000 4.597066 2.438174 3.977703 4.674451 5.815562 6.984926 2.695337 3.446408 6.574079 5.109974 7.350582 2.181442 3.924444 7.424905 2.168421 8.753940 1.092862 3.444428 8.800876 9.392489 2.514250 5.015047 7.130463 9.417156 0.000000 6.292015 3.977194 2.434166 4.644479 4.741575 5.975555 2.694809 3.450500 7.039308 5.925641 7.032925 3.931913 2.181868 8.348571 2.170397 8.329465 3.444057 1.092814 9.452354 9.444963 5.020964 2.522628 8.586944 8.542560 4.331891 0.000000 4.975910 11.777416 12.177917 5.859143 6.129341 5.328444 11.330813 7.188688 3.434037 4.677849 3.910475 7.627874 8.281916 2.170126 9.886025 3.440916 9.016901 9.574731 1.094842 2.183543 7.039434 8.231752 2.527802 4.364058 9.537594 10.450222 0.000000 6.197419 12.507754 12.484494 6.109349 5.762125 4.595730 11.837739 7.551179 3.926868 5.403879 3.430665 8.369960 8.338526 3.445377 10.356680 2.169575 9.760239 9.731409 2.184719 1.094704 8.052659 7.980511 4.363487 2.534966 10.484147 10.437443 2.509037 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H8N4O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.070453"
                                 y3="2.066174"
                                 z3="-0.253896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.706092"
                                 y3="1.196655"
                                 z3="0.244322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.797144"
                                 y3="-1.014605"
                                 z3="-0.31248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.574616"
                                 y3="-0.235536"
                                 z3="0.065284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.015659"
                                 y3="-1.624291"
                                 z3="0.249997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.281938"
                                 y3="-1.891649"
                                 z3="0.270104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.14605"
                                 y3="0.06394"
                                 z3="-0.024744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.863735"
                                 y3="-0.130203"
                                 z3="0.036595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.893238"
                                 y3="0.489765"
                                 z3="-0.062013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.468312"
                                 y3="0.877339"
                                 z3="-0.093664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.259695"
                                 y3="-0.875532"
                                 z3="0.116683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.522898"
                                 y3="1.092623"
                                 z3="0.340866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.626779"
                                 y3="-1.287914"
                                 z3="-0.283942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.904722"
                                 y3="1.470423"
                                 z3="-0.211814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.66656"
                                 y3="-0.0039"
                                 z3="-0.000342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.624362"
                                 y3="-1.262124"
                                 z3="0.147786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.92808"
                                 y3="1.15335"
                                 z3="0.321217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.02869"
                                 y3="-1.226743"
                                 z3="-0.303565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.257899"
                                 y3="1.085434"
                                 z3="-0.182858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.618196"
                                 y3="-0.280026"
                                 z3="-0.002893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.943064"
                                 y3="1.985903"
                                 z3="0.569402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.11363"
                                 y3="-2.22392"
                                 z3="-0.507689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.604774"
                                 y3="2.513679"
                                 z3="-0.348809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.865324"
                                 y3="-2.319804"
                                 z3="0.288542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.455403"
                                 y3="2.08235"
                                 z3="0.551948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.632934"
                                 y3="-2.102554"
                                 z3="-0.552739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.041085"
                                 y3="1.841584"
                                 z3="-0.299199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.674879"
                                 y3="-0.565252"
                                 z3="0.018151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                        </bondArray>
                        <formula concise="C13H8N4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.16409999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8N4O3/c18-13-11-3-1-2-4-12(11)14-15-16(13)9-5-7-10(8-6-9)17(19)20/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,16,12,13,17,18,8,15,9,11,10,6,5,4,7,1,2,3/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1,19.1,20.1/rA:28O1O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s5;s2s3;s4;;s1s4s9;s6s9;s8;s8;s9;s7;s11;s12s15;s13s15;s14;s16s19;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2892431 0.1425592 0.1292338</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= 9316 NPrTT= 49272 LenC2= 7829 LenP2D= 25898.</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= 216 RedAO= T EigKep= 4.74D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 203 203 203 203 203 MxSgAt= 28 MxSgA2= 28.</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">-943.069283120493</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.107519211159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.961763909334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-942.676426452904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.568907241744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.929089771844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.747336681060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.511608040742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.582518268898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.476651392340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.034956648402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.483682257229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007030864889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.565222796402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081540539173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.567160219445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001937423043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.568657175855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001496956410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.568746915275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089739419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.568764486809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017571535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.568766608935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002122126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.568743941720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022667215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.568743963417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.568744071464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.568744097393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.568744134156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.568744139217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.568744139393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.568744139426</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">-943.568744139404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</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">-943.568744139</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.393268962026e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.950923701487e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.693256627842e+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=279905332.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161518 IEndB=      161518 NGot=   939524096 MDV=   664727813</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664727813 LenY=   664680716</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=  23436 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523596 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=279752410.</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= 23436 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 1.17D-14 1.15D-09 XBig12= 1.27D+03 2.68D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 1.17D-14 1.15D-09 XBig12= 6.32D+02 5.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 1.17D-14 1.15D-09 XBig12= 1.67D+00 1.19D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 1.17D-14 1.15D-09 XBig12= 1.93D-03 3.68D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.17D-14 1.15D-09 XBig12= 5.48D-07 5.60D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 1.17D-14 1.15D-09 XBig12= 4.62D-11 9.10D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.17D-14 1.15D-09 XBig12= 1.47D-14 1.94D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 445 with 87 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 209.97 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">379.641 -0.401 179.420 -0.398 3.828 70.853</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">713.066 -8.232 509.828 0.871 18.800 117.670</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">PT1834.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-16T07:51:18.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-18.80036 -18.80035 -18.77831 -14.21135 -14.11822 -14.11409 -14.08142 -10.04879 -9.99240 -9.98953 -9.97988 -9.96814 -9.95491 -9.95415 -9.95373 -9.95193 -9.94409 -9.94359 -9.94001 -9.93870 -1.10934 -1.02547 -0.98430 -0.95397 -0.89464 -0.83162 -0.82042 -0.75483 -0.75233 -0.73078 -0.71552 -0.67093 -0.65894 -0.62458 -0.59777 -0.57814 -0.56285 -0.54880 -0.52964 -0.49959 -0.48646 -0.46904 -0.46632 -0.46211 -0.45033 -0.44372 -0.42673 -0.42485 -0.42338 -0.41166 -0.39999 -0.39154 -0.38689 -0.37800 -0.36897 -0.35884 -0.35583 -0.34048 -0.32786 -0.31018 -0.27409 -0.27127 -0.27044 -0.26404 -0.25819 -0.25535 -0.24073 -0.23835 -0.23393</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.14578 -0.13170 -0.11295 -0.06934 -0.05898 -0.05181 -0.01589 0.02137 0.05487 0.07027 0.07651 0.08387 0.08891 0.10307 0.10962 0.11937 0.12001 0.13392 0.13685 0.14228 0.15190 0.15422 0.15810 0.17630 0.18407 0.19098 0.21140 0.21658 0.21896 0.22249 0.23240 0.23554 0.24648 0.24671 0.26497 0.26819 0.27223 0.29577 0.30038 0.30252 0.30815 0.31096 0.31488 0.32170 0.32609 0.32963 0.33696 0.34027 0.34579 0.34976 0.35308 0.36502 0.36764 0.37084 0.37871 0.38192 0.38704 0.39302 0.40751 0.40879 0.42669 0.43401 0.44301 0.44707 0.45355 0.46243 0.46870 0.48607 0.49733 0.52008 0.52741 0.53433 0.54867 0.54995 0.56730 0.57902 0.58721 0.59116 0.59650 0.60592 0.61387 0.63569 0.63716 0.65928 0.66107 0.67467 0.67898 0.70418 0.70624 0.73386 0.75703 0.78574 0.81390 0.81616 0.83586 0.86644 0.87742 0.88707 0.89497 0.90122 0.90934 0.93436 0.94602 0.94997 0.95606 0.98070 1.01051 1.02974 1.05701 1.07298 1.09537 1.12344 1.14129 1.16306 1.20569 1.23245 1.25899 1.29399 1.32917 1.34742 1.42533 1.43613 1.46177 1.47191 1.54452 1.68250 1.74661 22.21729 22.28601 22.45979 22.52287 22.53139 22.54388 22.55900 22.59066 22.63443 22.64384 22.68558 22.73291 22.74185 31.33350 31.34696 31.46475 31.53642 41.44808 41.52782 41.55577</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O N N N N C C C C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.240719 -0.206669 -0.207871 -0.334341 -0.016911 -0.081760 0.022280 0.458432 0.130225 0.184793 0.054910 -0.301370 -0.329043 -0.300899 0.398231 -0.298088 -0.372490 -0.360233 -0.221127 -0.197641 0.306665 0.291932 0.281941 0.269416 0.288887 0.289433 0.245715 0.246303</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O N N N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.240719 -0.206669 -0.207871 -0.334341 -0.016911 -0.081760 0.022280 0.458432 0.130225 0.184793 0.054910 0.005295 -0.037110 -0.018959 0.398231 -0.028672 -0.083603 -0.070800 0.024587 0.048662</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">3.55261260e+00 -9.80309661e-03 -2.71856111e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.79641141e+02 -4.00973782e-01 1.79420163e+02 -3.98090043e-01 3.82775536e+00 7.08531729e+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">-2.5862 -0.0010 -0.0009 -0.0003 3.8085 5.3698 25.3152 30.1702 65.9903</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="78">25.2330 30.1647 65.9901 70.3975 110.4691 125.6567 194.2163 210.6778 216.4385 230.6040 301.1910 338.8734 367.3647 408.5732 420.3751 425.3443 456.9329 473.3920 494.9037 518.2384 527.6409 541.0673 605.5791 606.7765 626.0587 663.8322 677.5382 680.0300 723.1398 737.5611 777.5597 788.3873 791.6161 814.1916 841.1800 860.0427 880.2338 903.9440 915.3924 986.2200 988.3391 994.1511 1000.9504 1012.3659 1016.1997 1049.6249 1096.9906 1100.9601 1123.9978 1168.8314 1184.7897 1195.7368 1218.3901 1223.4071 1267.8025 1280.4930 1302.0195 1360.8938 1387.3770 1403.1436 1420.1827 1436.8101 1445.3362 1463.4554 1479.0352 1568.2724 1592.3190 1604.0654 1608.7805 1612.5108 3146.5834 3160.2324 3173.3408 3181.2966 3182.3885 3182.7998 3204.5538 3218.1976</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">5.9827 8.2136 8.4738 7.1789 7.6639 5.8050 7.6544 6.9391 9.7641 7.9541 6.5152 7.4943 6.8108 2.9796 3.5035 8.3900 4.5454 10.2220 8.0536 6.4705 3.8787 9.9777 5.2034 9.0122 7.2303 4.6114 4.3470 7.3341 7.7906 5.0576 4.1585 8.3061 1.4707 6.6709 1.2564 2.2268 3.9105 1.4328 7.7954 1.3749 1.3365 1.3931 3.3574 1.3538 2.6842 3.3905 2.9944 2.0272 1.2733 1.1705 1.4680 2.4338 2.8554 3.8578 5.1100 1.7461 1.3152 7.7807 9.2926 10.8557 5.4192 4.9726 2.5426 2.8635 2.4543 7.2624 8.1641 6.4259 10.2873 6.9041 1.0870 1.0906 1.0957 1.0902 1.1002 1.0914 1.0954 1.0949</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0022 0.0044 0.0217 0.0210 0.0551 0.0540 0.1701 0.1815 0.2695 0.2492 0.3482 0.5071 0.5416 0.2931 0.3648 0.8943 0.5591 1.3497 1.1622 1.0239 0.6362 1.7210 1.1243 1.9550 1.6697 1.1973 1.1757 1.9983 2.4003 1.6210 1.4813 3.0418 0.5430 2.6055 0.5238 0.9704 1.7852 0.6898 3.8486 0.7879 0.7692 0.8112 1.9819 0.8175 1.6332 2.2008 2.1230 1.4477 0.9478 0.9421 1.2141 2.0502 2.4974 3.4020 4.8392 1.6868 1.3136 8.4902 10.5385 12.5925 6.4398 6.0483 3.1294 3.6133 3.1633 10.5239 12.1960 9.7416 15.6872 10.5771 6.3408 6.4174 6.5008 6.5009 6.5652 6.5143 6.6276 6.6809</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.4219 0.4936 2.6558 2.0050 3.7622 0.8486 2.5955 1.7409 0.4543 0.7004 2.5931 1.8944 2.5971 0.4216 0.9438 7.7976 0.8237 22.5359 2.3335 5.3269 15.6364 17.3913 11.5678 8.7726 3.6512 33.4806 10.5170 35.9767 31.5949 3.4508 13.4378 48.4666 61.8136 83.3867 2.1833 64.6063 71.9252 0.1288 62.4856 2.8266 1.5126 3.6832 4.9187 0.1664 10.8281 19.1381 27.1516 7.7890 23.0862 4.4443 106.8176 14.7414 100.4460 370.2615 111.4503 1.2449 0.3077 94.0758 94.9893 15.2278 12.4692 64.3862 25.9945 4.2391 54.9661 29.0461 1.9775 94.4471 175.4852 12.3402 3.1259 6.1284 3.2723 0.5849 17.9395 1.9075 1.1655 2.7798</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">0.04 0.04 0.19 -0.01 0.04 -0.20 -0.02 -0.07 0.23 0.00 0.01 -0.03 0.00 -0.01 -0.13 0.00 -0.01 -0.16 -0.02 -0.01 0.01 -0.01 0.01 -0.02 0.01 0.00 0.04 0.01 0.02 0.08 0.01 -0.01 -0.07 -0.01 0.05 -0.21 -0.01 -0.04 0.17 0.02 0.01 0.13 -0.02 0.00 0.00 0.00 -0.02 -0.11 -0.01 0.05 -0.20 -0.01 -0.05 0.18 0.02 0.00 0.10 0.01 -0.01 -0.02 -0.01 0.09 -0.36 -0.02 -0.08 0.30 0.02 0.03 0.23 0.00 -0.04 -0.20 -0.01 0.09 -0.34 -0.01 -0.09 0.33 0.02 0.01 0.17 0.01 -0.02 -0.05 -0.01 0.03 0.28 -0.01 0.01 -0.22 0.03 0.00 -0.20 0.00 0.01 0.19 0.01 0.01 0.19 0.01 0.01 0.11 0.00 0.00 -0.15 0.00 0.00 0.16 -0.01 0.00 0.03 -0.01 0.01 0.18 0.00 0.00 -0.01 -0.02 0.00 0.13 0.02 -0.01 0.13 -0.01 -0.01 -0.09 0.00 0.00 -0.02 0.00 -0.01 -0.17 -0.02 0.00 0.04 0.02 -0.01 0.04 -0.01 -0.02 -0.26 -0.01 -0.02 -0.30 -0.04 0.00 0.17 0.04 -0.01 0.17 -0.02 -0.01 -0.06 0.01 -0.02 -0.19 -0.04 0.00 0.00 0.04 -0.01 0.01 -0.02 -0.03 -0.36 -0.01 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                        z3="-0.622639"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.716178"
                        y3="-2.063686"
                        z3="0.639885"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.954468"
                        y3="1.872131"
                        z3="0.198184"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.588345"
                        y3="-0.5447"
                        z3="-0.03071"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.16409999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H8N4O3/c18-13-11-3-1-2-4-12(11)14-15-16(13)9-5-7-10(8-6-9)17(19)20/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,16,12,13,17,18,8,15,9,11,10,6,5,4,7,1,2,3/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1,19.1,20.1/rA:28O1O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s5;s2s3;s4;;s1s4s9;s6s9;s8;s8;s9;s7;s11;s12s15;s13s15;s14;s16s19;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
