<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271891</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-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="-5.97278"
                        y3="1.14941"
                        z3="-0.00094"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.1597"
                        y3="-1.07884"
                        z3="0.00072"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.28034"
                        y3="-0.04571"
                        z3="0.0000"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.0081"
                        y3="1.0887"
                        z3="0.00013"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.00202"
                        y3="-1.21977"
                        z3="-0.00015"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.47139"
                        y3="-1.55689"
                        z3="-0.00023"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.72576"
                        y3="0.60399"
                        z3="0.00023"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.67252"
                        y3="2.70231"
                        z3="0.00055"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.81934"
                        y3="-1.4795"
                        z3="0.00021"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.16761"
                        y3="-0.05152"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.30326"
                        y3="0.66597"
                        z3="0.00017"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.31392"
                        y3="-0.8206"
                        z3="-0.00014"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.8491"
                        y3="-1.28236"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.8647"
                        y3="1.1705"
                        z3="-0.00018"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.58442"
                        y3="1.33333"
                        z3="0.00035"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.94825"
                        y3="-0.06798"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.2424"
                        y3="-1.2832"
                        z3="0.00022"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.25856"
                        y3="1.15432"
                        z3="-0.00017"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.61952"
                        y3="-0.80586"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.42552"
                        y3="-0.11764"
                        z3="0.00003"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.29295"
                        y3="-2.22789"
                        z3="0.00032"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.32604"
                        y3="2.12173"
                        z3="-0.00032"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.79387"
                        y3="-2.23038"
                        z3="0.0004"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.82217"
                        y3="2.09365"
                        z3="-0.00031"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.57209"
                        y3="3.15947"
                        z3="0.00063"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.84271"
                        y3="3.27268"
                        z3="0.00056"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.83415"
                        y3="-2.48766"
                        z3="-0.00046"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.68976"
                        y3="-0.97443"
                        z3="-0.00019"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.96875"
                        y3="1.12669"
                        z3="-0.00096"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
               </bondArray>
               <formula concise="C11H9N7O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.16339999999985</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/C11H9N7O2/c12-8-7-9(15-11(13)14-8)17-18(16-7)6-3-1-5(2-4-6)10(19)20/h1-4,19H,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,16,10,11,15,12,20,19,8,9,7,6,4,5,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2,17.2,20.1/rA:29OO1NN2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;;;;;s3;s4;s5s6s11;s10;s10;s7s8s11;;s13s16;s14s16;s6s7s9;s1s2s16;s13;s14;s17;s18;s8;s8;s9;s9;s1;/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-27048.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=000271891.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">000271891</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 3 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 16 16 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">20 29 20 4 5 10 11 12 12 19 15 19 15 25 26 19 27 28 13 14 12 15 17 21 18 22 17 18 20 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3802 0.9962 1.2095 1.3478 1.3781 1.448 1.3624 1.3713 1.3718 1.3719 1.3545 1.4138 1.3718 1.0091 1.0069 1.376 1.0083 1.0064 1.4069 1.4069 1.4866 1.4446 1.3933 1.097 1.394 1.0932 1.4053 1.4035 1.4781 1.096 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">20 4 4 5 3 3 12 15 15 15 25 19 19 27 3 3 13 4 4 12 5 5 6 10 10 17 10 10 18 7 7 8 17 17 18 13 13 16 14 14 16 6 6 7 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 3 3 3 4 5 6 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">29 5 10 10 11 12 19 19 25 26 26 27 28 28 13 14 14 12 15 15 6 11 11 17 21 21 18 22 22 8 11 11 18 20 20 16 23 23 16 24 24 7 9 9 2 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">112.0529 115.74 122.9116 121.3484 104.6052 104.655 114.3489 118.2701 120.6214 120.8205 118.558 120.1539 120.5628 119.2832 119.2024 119.4721 121.3254 108.4872 134.4086 117.1042 130.6155 106.5127 122.8719 119.007 120.5643 120.4287 119.0375 120.7762 120.1863 118.8973 119.9055 121.1972 120.4165 118.224 121.3595 120.1148 120.2432 119.642 120.0987 120.2996 119.6017 127.4994 117.4979 115.0027 119.2669 111.4346 129.2985</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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">29 29 5 10 4 10 4 4 5 5 3 3 3 3 19 19 12 12 19 19 15 15 25 25 26 26 27 27 28 28 3 3 14 14 3 3 13 13 4 4 15 15 4 4 12 12 10 10 21 21 10 10 22 22 18 18 20 20 17 17 20 20 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">20 20 4 4 5 5 10 10 10 10 11 11 12 12 12 12 19 19 15 15 19 19 15 15 15 15 19 19 19 19 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">2 16 11 11 12 12 13 14 13 14 12 15 6 11 5 11 7 9 8 11 6 9 7 11 7 11 6 7 6 7 17 21 17 21 18 22 18 22 5 6 5 6 7 8 7 8 16 23 16 23 16 24 16 24 13 23 13 23 14 24 14 24 1 2 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">0.0011 179.9989 -0.0041 179.9957 -0.0014 179.9988 -179.9842 0.0158 0.0156 -179.9844 0.0075 -179.9975 179.9989 0.0058 -179.9907 0.0014 -0.0065 179.9876 179.9998 -0.0043 0.0082 -179.986 -0.0015 -179.9973 179.995 -0.0009 0.0412 -179.964 179.9612 -0.044 179.9993 -0.001 -0.0007 179.9989 180.0 0.0001 0.0 -179.9999 -0.0086 179.9976 179.9953 0.0016 -179.9948 0.0011 0.0 179.9958 0.0017 -179.998 -179.9979 0.0024 -0.0004 -179.9996 179.9996 0.0003 -0.002 179.9977 179.9993 -0.001 0.0014 -179.9994 179.9999 -0.0009 -179.9658 0.0317 0.0356 -179.9669</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">154</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 9591 NPrTT= 50533 LenC2= 7850 LenP2D= 25718.</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= 218 RedAO= T EigKep= 5.35D-04 NBF= 218</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 4 out of a maximum of 154</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="81">0.01056 0.01057 0.01335 0.01421 0.01441 0.01550 0.01630 0.01698 0.01762 0.01780 0.01843 0.01901 0.01943 0.01954 0.01970 0.02009 0.02009 0.02009 0.02054 0.02065 0.02065 0.02067 0.02092 0.02098 0.02119 0.02121 0.14552 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16027 0.21411 0.22047 0.23087 0.24141 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25039 0.26311 0.28506 0.34008 0.34127 0.34209 0.34238 0.34442 0.35960 0.37754 0.39879 0.41525 0.41738 0.42406 0.44632 0.44782 0.45583 0.45791 0.46131 0.46264 0.46498 0.46595 0.46825 0.47703 0.48421 0.48563 0.48999 0.49766 0.50031 0.50655 0.51906 0.53535 0.58841 0.95677</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.07669846D-05.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00121941 0.00000118 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000066 0.00000008 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="144">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="144">2.65973 1.87968 2.37393 2.61190 2.63410 2.69229 2.58571 2.60913 2.58441 2.57683 2.55271 2.64412 2.58937 1.92488 1.92298 2.59728 1.92147 1.92014 2.67889 2.67835 2.73012 2.72351 2.65472 2.06362 2.65528 2.06409 2.68349 2.68365 2.80740 2.06839 2.06578 1.89491 2.03975 2.12788 2.11556 1.77637 1.78393 1.96756 2.06441 2.07515 2.10061 2.10743 2.07411 2.08170 2.12738 2.07885 2.08637 2.11797 1.93089 2.29955 2.05275 2.22048 1.89383 2.16888 2.07513 2.08087 2.12718 2.07931 2.08465 2.11923 2.09136 2.07383 2.11800 2.08998 2.06265 2.13055 2.10417 2.10695 2.07207 2.09980 2.10227 2.08111 2.23895 2.04866 1.99558 2.12073 1.96496 2.19750 -0.00007 -3.14147 0.00005 -3.14156 -0.00001 -3.14158 -3.14153 0.00006 0.00004 -3.14155 -0.00007 3.14154 -3.14157 -0.00003 3.14156 0.00002 -0.00003 3.14157 3.14158 0.00000 0.00002 -3.14158 0.00000 3.14157 -3.14158 -0.00001 0.00011 -3.14147 3.14142 -0.00016 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00006 -3.14157 -3.14154 0.00000 3.14156 -0.00002 -0.00002 -3.14159 0.00001 -3.14158 -3.14158 0.00002 0.00001 -3.14158 -3.14158 0.00002 -0.00001 3.14158 -3.14159 0.00000 0.00000 3.14158 3.14158 -0.00002 -3.14158 0.00021 0.00002 -3.14137</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="144">-0.00093 -0.00014 -0.00125 0.00091 -0.00065 0.00050 -0.00007 0.00035 0.00012 0.00023 -0.00037 0.00020 -0.00016 -0.00027 -0.00025 -0.00047 -0.00025 -0.00020 0.00000 -0.00006 0.00033 0.00024 -0.00022 0.00009 -0.00010 0.00000 -0.00023 -0.00024 -0.00077 0.00001 -0.00004 -0.00007 -0.00043 0.00016 0.00027 0.00027 0.00048 -0.00026 -0.00019 0.00013 -0.00003 -0.00010 0.00003 0.00001 -0.00004 0.00012 0.00019 -0.00031 -0.00015 0.00001 0.00014 0.00030 -0.00017 -0.00013 0.00021 -0.00007 -0.00014 0.00009 -0.00003 -0.00007 0.00001 0.00003 -0.00004 -0.00004 0.00025 -0.00021 -0.00002 0.00007 -0.00005 0.00006 0.00002 -0.00008 0.00040 -0.00025 -0.00015 -0.00027 -0.00005 0.00032 0.00001 -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 0.00000 0.00001 -0.00001 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="144">0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00001 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 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.quad" size="144">-0.00193 -0.00026 -0.00114 0.00185 -0.00133 0.00096 -0.00028 0.00055 0.00028 0.00047 -0.00074 0.00046 -0.00034 -0.00058 -0.00056 -0.00094 -0.00055 -0.00046 0.00001 -0.00014 0.00093 0.00066 -0.00055 0.00029 -0.00028 0.00002 -0.00053 -0.00055 -0.00239 0.00003 -0.00011 -0.00067 -0.00084 0.00021 0.00063 0.00048 0.00106 -0.00105 -0.00085 0.00072 -0.00026 -0.00046 0.00012 -0.00005 -0.00007 0.00040 0.00072 -0.00112 -0.00020 -0.00037 0.00057 0.00084 -0.00050 -0.00034 0.00088 -0.00031 -0.00057 0.00038 -0.00013 -0.00025 0.00012 -0.00003 -0.00010 -0.00018 0.00107 -0.00088 -0.00019 0.00051 -0.00032 0.00023 0.00022 -0.00045 0.00169 -0.00107 -0.00061 -0.00117 -0.00014 0.00131 0.00038 -0.00044 -0.00013 -0.00008 0.00003 -0.00001 -0.00006 -0.00005 -0.00001 0.00000 0.00017 0.00010 -0.00004 0.00008 0.00010 -0.00003 0.00004 -0.00003 0.00004 -0.00001 -0.00002 0.00005 -0.00002 0.00003 -0.00003 0.00003 -0.00003 -0.00009 0.00012 0.00006 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00017 -0.00006 -0.00010 0.00001 0.00010 0.00004 0.00002 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00037 -0.00050 0.00036 -0.00050</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="144">-0.00193 -0.00026 -0.00114 0.00184 -0.00133 0.00097 -0.00028 0.00055 0.00028 0.00047 -0.00074 0.00046 -0.00034 -0.00058 -0.00056 -0.00094 -0.00055 -0.00046 0.00001 -0.00014 0.00094 0.00066 -0.00054 0.00029 -0.00027 0.00002 -0.00053 -0.00055 -0.00238 0.00003 -0.00011 -0.00067 -0.00085 0.00021 0.00063 0.00049 0.00107 -0.00105 -0.00085 0.00072 -0.00026 -0.00047 0.00012 -0.00005 -0.00007 0.00040 0.00072 -0.00112 -0.00021 -0.00036 0.00057 0.00085 -0.00051 -0.00034 0.00088 -0.00031 -0.00057 0.00038 -0.00013 -0.00025 0.00012 -0.00002 -0.00010 -0.00019 0.00107 -0.00088 -0.00019 0.00051 -0.00032 0.00023 0.00022 -0.00045 0.00169 -0.00107 -0.00062 -0.00116 -0.00015 0.00130 0.00038 -0.00044 -0.00013 -0.00008 0.00003 -0.00001 -0.00006 -0.00005 -0.00001 0.00000 0.00017 0.00010 -0.00004 0.00008 0.00010 -0.00003 0.00004 -0.00003 0.00004 -0.00001 -0.00002 0.00005 -0.00002 0.00003 -0.00003 0.00003 -0.00003 -0.00009 0.00012 0.00006 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00017 -0.00006 -0.00010 0.00001 0.00010 0.00004 0.00002 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00037 -0.00050 0.00036 -0.00050</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="144">2.65780 1.87942 2.37279 2.61373 2.63277 2.69325 2.58544 2.60969 2.58468 2.57730 2.55196 2.64458 2.58902 1.92430 1.92242 2.59634 1.92092 1.91968 2.67890 2.67821 2.73105 2.72417 2.65417 2.06391 2.65501 2.06412 2.68296 2.68310 2.80502 2.06841 2.06567 1.89424 2.03890 2.12809 2.11619 1.77686 1.78500 1.96651 2.06356 2.07587 2.10035 2.10696 2.07423 2.08165 2.12731 2.07925 2.08709 2.11685 1.93068 2.29918 2.05332 2.22132 1.89333 2.16854 2.07602 2.08056 2.12661 2.07969 2.08451 2.11898 2.09148 2.07380 2.11791 2.08980 2.06372 2.12967 2.10398 2.10746 2.07175 2.10004 2.10250 2.08065 2.24063 2.04759 1.99496 2.11957 1.96481 2.19880 0.00031 3.14127 -0.00008 3.14154 0.00002 3.14159 -3.14159 0.00001 0.00004 -3.14155 0.00011 -3.14155 3.14157 0.00005 -3.14153 -0.00001 0.00001 3.14155 -3.14156 0.00000 0.00000 -3.14154 -0.00002 -3.14158 3.14157 0.00002 0.00008 -3.14157 3.14153 -0.00011 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 0.00000 3.14159 -0.00010 3.14155 3.14154 0.00001 -3.14153 0.00003 0.00000 3.14156 -0.00001 -3.14158 3.14159 0.00001 0.00001 -3.14159 -3.14158 0.00000 0.00001 3.14159 -3.14157 0.00000 -0.00002 3.14158 3.14157 -0.00002 -3.14122 -0.00029 0.00038 3.14131</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">0.001255 0.000227 0.005563 0.001219</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">-8.184156e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 3 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 16 16 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">20 29 20 4 5 10 11 12 12 19 15 19 15 25 26 19 27 28 13 14 12 15 17 21 18 22 17 18 20 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4075 0.9947 1.2562 1.3822 1.3939 1.4247 1.3683 1.3807 1.3676 1.3636 1.3508 1.3992 1.3702 1.0186 1.0176 1.3744 1.0168 1.0161 1.4176 1.4173 1.4447 1.4412 1.4048 1.092 1.4051 1.0923 1.42 1.4201 1.4856 1.0945 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =   -0.0009|-DE/DX =   -0.0001|-DE/DX =   -0.0013|-DE/DX =    0.0009|-DE/DX =   -0.0007|-DE/DX =    0.0005|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0005|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0008|-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">20 4 4 5 3 3 12 15 15 15 25 19 19 27 3 3 13 4 4 12 5 5 6 10 10 17 10 10 18 7 7 8 17 17 18 13 13 16 14 14 16 6 6 7 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 3 3 3 4 5 6 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">29 5 10 10 11 12 19 19 25 26 26 27 28 28 13 14 14 12 15 15 6 11 11 17 21 21 18 22 22 8 11 11 18 20 20 16 23 23 16 24 24 7 9 9 2 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">108.5703 116.8689 121.9185 121.2127 101.7787 102.2119 112.7328 118.2823 118.8973 120.3559 120.7469 118.8376 119.2725 121.8899 119.1093 119.5402 121.3505 110.632 131.7543 117.6137 127.2239 108.5086 124.2676 118.8965 119.2252 121.8784 119.1358 119.4414 121.4228 119.8259 118.8215 121.3526 119.7471 118.1813 122.0716 120.5601 120.7191 118.7208 120.31 120.4514 119.2386 128.2822 117.3796 114.3382 121.5089 112.5837 125.9074</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0005|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0003</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">29 29 5 10 4 10 4 4 5 5 3 3 3 3 19 19 12 12 19 19 15 15 25 25 26 26 27 27 28 28 3 3 14 14 3 3 13 13 4 4 15 15 4 4 12 12 10 10 21 21 10 10 22 22 18 18 20 20 17 17 20 20 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">20 20 4 4 5 5 10 10 10 10 11 11 12 12 12 12 19 19 15 15 19 19 15 15 15 15 19 19 19 19 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">2 16 11 11 12 12 13 14 13 14 12 15 6 11 5 11 7 9 8 11 6 9 7 11 7 11 6 7 6 7 17 21 17 21 18 22 18 22 5 6 5 6 7 8 7 8 16 23 16 23 16 24 16 24 13 23 13 23 14 24 14 24 1 2 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-0.0037 180.0071 0.0029 180.0017 -0.0007 180.0004 -179.9963 0.0035 0.0024 -179.9977 -0.0038 -180.0028 180.0011 -0.0017 -180.0021 0.0011 -0.0019 179.9989 -180.0007 0.0003 0.0013 -179.9996 -0.0002 -180.0012 180.0004 -0.0006 0.0061 -179.9932 179.9899 -0.0094 -180.0003 -0.0005 -0.0002 179.9996 179.9999 -0.0003 -0.0003 179.9996 0.0037 180.001 180.0029 0.0002 -180.0019 -0.0009 -0.0009 180.0001 0.0006 -179.9992 180.0008 0.001 0.0004 -179.9991 -179.9995 0.0011 -0.0005 179.9993 -179.9998 0.0 0.0 179.9994 179.9993 -0.0013 -179.9995 0.012 0.0012</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.972775"
                                 y3="1.14941"
                                 z3="-0.000944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.159705"
                                 y3="-1.078842"
                                 z3="0.000717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.280341"
                                 y3="-0.045706"
                                 z3="-0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.0081"
                                 y3="1.0887"
                                 z3="0.000134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.002025"
                                 y3="-1.219774"
                                 z3="-0.00015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.471391"
                                 y3="-1.556891"
                                 z3="-0.000228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.725756"
                                 y3="0.603986"
                                 z3="0.000225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.672517"
                                 y3="2.702312"
                                 z3="0.000546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.81934"
                                 y3="-1.479502"
                                 z3="0.000213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.167609"
                                 y3="-0.05152"
                                 z3="0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.303257"
                                 y3="0.665969"
                                 z3="0.000171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.313916"
                                 y3="-0.820604"
                                 z3="-0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.849099"
                                 y3="-1.28236"
                                 z3="0.000195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.864696"
                                 y3="1.170495"
                                 z3="-0.000175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.584417"
                                 y3="1.333326"
                                 z3="0.000345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.948249"
                                 y3="-0.067975"
                                 z3="0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.242404"
                                 y3="-1.283202"
                                 z3="0.000217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.258562"
                                 y3="1.154324"
                                 z3="-0.000165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.619518"
                                 y3="-0.805862"
                                 z3="0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.425524"
                                 y3="-0.117638"
                                 z3="0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.292954"
                                 y3="-2.227889"
                                 z3="0.000317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.326041"
                                 y3="2.121729"
                                 z3="-0.000323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.793865"
                                 y3="-2.230381"
                                 z3="0.000396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.822167"
                                 y3="2.093647"
                                 z3="-0.000311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.572089"
                                 y3="3.159467"
                                 z3="0.000626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.842708"
                                 y3="3.272681"
                                 z3="0.000563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.834154"
                                 y3="-2.48766"
                                 z3="-0.000459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.689764"
                                 y3="-0.974425"
                                 z3="-0.000188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.968746"
                                 y3="1.126685"
                                 z3="-0.000958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                        </bondArray>
                        <formula concise="C11H9N7O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.16339999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H9N7O2/c12-8-7-9(15-11(13)14-8)17-18(16-7)6-3-1-5(2-4-6)10(19)20/h1-4,19H,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,16,10,11,15,12,20,19,8,9,7,6,4,5,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2,17.2,20.1/rA:29OO1NN2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;;;;;s3;s4;s5s6s11;s10;s10;s7s8s11;;s13s16;s14s16;s6s7s9;s1s2s16;s13;s14;s17;s18;s8;s8;s9;s9;s1;/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">1.2264165 0.1272143 0.1152587</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="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">29  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="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="218">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  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|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="218">1.13229 0.85946 0.94729 0.88105 1.05248 1.14760 1.26908 0.27641 0.36284 0.52216 1.13244 0.85923 0.97223 0.83586 1.21533 1.17277 1.02411 0.33676 0.30555 0.36564 1.15937 0.83074 0.85098 0.73315 0.99639 0.91117 1.11035 0.15525 0.08206 0.38954 1.15988 0.83008 0.89585 0.81721 0.93133 1.03033 0.90835 0.02158 0.17799 0.27957 1.15996 0.83000 0.90083 0.84645 0.92335 0.99116 0.93248 0.02112 0.15348 0.29517 1.15966 0.83047 0.87751 0.72732 0.88389 1.12334 0.94477 -0.12209 0.29421 0.31307 1.15967 0.83046 0.87723 0.73504 1.07875 0.93219 0.93507 0.24554 -0.00085 0.32743 1.15904 0.83134 0.82143 0.73768 1.00925 0.96083 1.19267 0.19765 0.17853 0.52553 1.15905 0.83136 0.82388 0.71895 0.96796 0.99781 1.19616 0.17573 0.17791 0.53099 1.17439 0.81406 0.77335 0.27778 0.78392 0.97251 0.81979 -0.05703 -0.20628 0.19971 1.17421 0.81410 0.75935 0.37984 0.86840 0.90622 0.86267 0.00709 0.11253 0.25849 1.17433 0.81413 0.77772 0.30926 0.88179 0.88392 0.81569 -0.05337 0.23061 0.22183 1.17433 0.81406 0.75240 0.55071 0.93571 0.93800 0.76163 0.06534 0.14468 0.22187 1.17432 0.81406 0.75095 0.54237 0.93504 0.93549 0.76841 0.07257 0.13815 0.23083 1.17442 0.81413 0.78064 0.21668 0.91221 0.85986 0.77506 0.13465 -0.05666 0.17088 1.17430 0.81395 0.75659 0.42927 0.88930 0.93896 0.80715 -0.05705 -0.25183 0.23489 1.17438 0.81397 0.75358 0.57250 0.93411 0.94945 0.73455 0.07348 0.12376 0.21716 1.17438 0.81397 0.75364 0.57134 0.93397 0.94980 0.73508 0.01855 0.13458 0.21722 1.17449 0.81437 0.78307 0.24928 0.86896 0.85604 0.78173 0.05459 0.21241 0.19575 1.17455 0.81385 0.80884 0.18349 0.93692 0.80697 0.74094 0.14464 0.10787 0.16654 0.50540 0.19745 0.50965 0.21082 0.50937 0.21742 0.50932 0.20947 0.49101 0.17551 0.49375 0.16533 0.49181 0.17305 0.49373 0.17620 0.46929 0.14517</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.8470 4.5520 -0.0021</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3690</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.5273 -102.8947 -117.9515</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.9877 -0.0021 0.0060</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.9305 0.5631 -14.4936 -5.9877 -0.0021 0.0060</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">157.2741 43.5030 -0.0179 52.8640 63.8631 -0.1422 -10.8065 -3.4598 -0.0029 0.0155</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7718.5461 -929.7575 -117.6783 -978.0112 -0.0640 136.1591 0.0417 -0.1225 -0.0001 -1550.5043 -1708.7143 -231.6335 0.2448 -0.0346 1.9653</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="-6.018479"
                                 y3="1.1749"
                                 z3="-0.000224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.130737"
                                 y3="-1.147727"
                                 z3="0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.289951"
                                 y3="-0.049408"
                                 z3="0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.022598"
                                 y3="1.122591"
                                 z3="0.000148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.010378"
                                 y3="-1.242705"
                                 z3="0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.452129"
                                 y3="-1.557408"
                                 z3="0.000109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.709621"
                                 y3="0.587353"
                                 z3="0.00017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.658638"
                                 y3="2.694231"
                                 z3="0.00018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.790052"
                                 y3="-1.477733"
                                 z3="0.000186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.134744"
                                 y3="-0.047118"
                                 z3="-0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.306475"
                                 y3="0.649405"
                                 z3="0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.316564"
                                 y3="-0.795276"
                                 z3="0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.826367"
                                 y3="-1.284562"
                                 z3="-0.000043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.831548"
                                 y3="1.187087"
                                 z3="-0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.578835"
                                 y3="1.326324"
                                 z3="0.000154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.946655"
                                 y3="-0.050468"
                                 z3="-0.000131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.231162"
                                 y3="-1.277086"
                                 z3="-0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.236641"
                                 y3="1.179428"
                                 z3="-0.000105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.590532"
                                 y3="-0.806777"
                                 z3="0.000158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.431293"
                                 y3="-0.10423"
                                 z3="-0.00018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.254594"
                                 y3="-2.214932"
                                 z3="-0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.267182"
                                 y3="2.12226"
                                 z3="-0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.795286"
                                 y3="-2.215055"
                                 z3="-0.000103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.795793"
                                 y3="2.118766"
                                 z3="-0.000143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.577565"
                                 y3="3.133688"
                                 z3="0.000214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.81199"
                                 y3="3.258761"
                                 z3="0.000175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.783255"
                                 y3="-2.494509"
                                 z3="0.000073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.656348"
                                 y3="-0.946721"
                                 z3="0.000067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.007556"
                                 y3="1.069421"
                                 z3="-0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                        </bondArray>
                        <formula concise="C11H9N7O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.16339999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H9N7O2/c12-8-7-9(15-11(13)14-8)17-18(16-7)6-3-1-5(2-4-6)10(19)20/h1-4,19H,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,16,10,11,15,12,20,19,8,9,7,6,4,5,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2,17.2,20.1/rA:29OO1NN2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;;;;;s3;s4;s5s6s11;s10;s10;s7s8s11;;s13s16;s14s16;s6s7s9;s1s2s16;s13;s14;s17;s18;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.325339 0.000000 6.426136 6.513950 0.000000 7.041272 7.504969 1.382156 0.000000 7.433011 7.141747 1.393905 2.365327 0.000000 9.856872 9.591620 3.503346 3.617321 2.461948 0.000000 10.744177 10.978336 4.465304 3.725670 4.127167 2.486219 0.000000 9.795660 10.516297 4.344607 3.068999 4.744760 4.256651 2.354464 0.000000 12.102804 11.925356 5.682536 5.430497 4.785449 2.339280 2.330646 4.684891 0.000000 5.034302 5.115789 1.424697 2.454047 2.455804 4.829118 5.878703 5.521911 7.071029 0.000000 8.341523 8.626485 2.134176 1.368300 2.293457 2.486472 2.403947 2.451461 4.081669 3.511002 0.000000 8.564726 8.454651 2.159509 2.313560 1.380694 1.367609 2.763762 3.738692 3.539896 3.531468 1.444716 0.000000 4.860325 4.306545 2.450389 3.729744 2.837053 5.285543 6.798765 6.776140 7.618868 1.417607 4.562961 4.171723 0.000000 4.186949 4.892278 2.455541 2.854875 3.739041 5.953948 6.568605 5.693296 8.074035 1.417321 4.172809 4.597455 2.471654 0.000000 9.598509 10.019817 3.565024 2.564343 3.632751 2.886514 1.350835 1.370233 3.571024 4.909600 1.441221 2.468707 6.002744 5.412174 0.000000 2.407069 2.444217 4.236606 5.105834 5.098392 7.550687 8.679742 8.085409 9.840759 2.811913 6.292174 6.307349 2.453285 2.450554 7.650395 0.000000 3.712327 2.902459 3.728999 4.883946 4.241679 6.689168 8.156725 7.952402 9.023445 2.430595 5.863173 5.568609 1.404815 2.833914 7.290666 1.420043 0.000000 2.781842 3.713683 3.734554 4.259619 4.889161 7.227027 7.968289 7.059710 9.409659 2.433596 5.568399 5.893856 2.839035 1.405114 6.817059 1.420128 2.456520 0.000000 10.792505 10.726689 4.366761 4.056182 3.606596 1.363601 1.399207 3.622911 1.374420 5.775453 2.708760 2.273997 6.434661 6.724478 2.360858 8.570622 7.835821 8.075249 0.000000 1.407466 1.256228 5.721507 6.569460 6.541502 9.001495 10.164468 9.510953 11.305091 4.296929 7.774382 7.778613 3.793241 3.824351 9.122987 1.485611 2.493224 2.542493 10.046419 0.000000 5.846842 4.991563 2.659908 4.040379 2.464817 4.752429 6.589739 6.945483 7.083113 2.171124 4.570081 3.842993 1.092022 3.450595 5.991872 3.454287 2.187779 3.930673 6.012353 4.679730 0.000000 4.844823 5.860630 2.672229 2.498486 4.063282 5.984300 6.170746 4.958917 7.922404 2.173416 3.865272 4.621174 3.452408 1.092271 4.910946 3.449684 3.925910 2.183507 6.549204 4.721978 4.337210 0.000000 4.053935 2.567785 4.623764 5.861049 4.903047 7.277192 8.954716 8.925362 9.613654 3.431973 6.740669 6.274590 2.177719 3.928211 8.180405 2.169874 1.094542 3.440146 8.503246 2.670600 2.540692 5.020320 0.000000 2.414791 4.015214 4.625396 4.920291 5.865046 8.126908 8.642181 7.476610 10.238321 3.431069 6.276679 6.771451 3.932084 2.174002 7.417082 2.174473 3.442473 1.093164 8.881962 2.759813 5.023806 2.528613 4.333822 0.000000 10.775575 11.532487 5.340013 4.084397 5.646029 4.824209 2.549758 1.018602 4.768158 6.538196 3.365934 4.533088 7.780185 6.698208 2.064952 9.099515 8.968342 8.054871 3.940487 10.519570 7.913395 5.931615 9.935477 8.434642 0.000000 9.073019 9.969429 4.159888 2.786601 4.848608 4.858525 3.276801 1.017598 5.594928 5.148354 2.657873 4.084197 6.492776 5.084711 2.079030 7.525309 7.556031 6.396059 4.437546 8.902889 6.818975 4.234535 8.580138 6.705400 1.769999 0.000000 12.359025 11.989872 6.012895 5.978902 4.934306 2.512431 3.263520 5.606873 1.016799 7.338149 4.687451 3.860744 7.705214 8.458095 4.411149 10.032173 9.096254 9.739422 2.066647 11.466452 7.043400 8.427528 9.582617 10.632049 5.755892 6.475225 0.000000 12.851169 12.788665 6.429322 6.001766 5.653724 3.261895 2.478534 4.716228 1.016092 7.842857 4.633467 4.342426 8.489440 8.752001 3.825941 10.640815 9.893028 10.118881 2.070551 12.116966 8.011951 8.497116 10.528311 10.892404 4.579419 5.697822 1.777059 0.000000 0.994685 2.384231 7.382777 8.030330 8.344650 10.784491 11.727089 10.789240 13.048630 5.978008 9.323497 9.508749 5.690866 5.177345 10.589508 3.259335 4.446037 3.772519 11.748862 1.965213 6.624466 5.836126 4.594177 3.378838 11.767592 10.060651 13.278044 13.811847 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2148748 0.1277343 0.1155818</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= 203 204 204 204 204 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 9591 NPrTT= 50533 LenC2= 7859 LenP2D= 25751.</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= 218 RedAO= T EigKep= 5.68D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29.</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">-956.729962119449</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.047317798170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.682644321279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.799786418933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.247531379237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.897929301914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.098142882981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.068894960704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.170965658790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.075956468851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007061508147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.091424834139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015468365288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.093344381996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001919547857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.093865385077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000521003081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.093971221394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105836317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.093993907608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022686214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.093999481782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005574174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.093969532302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000029949480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.093968979831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000552471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.093969847032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000867201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.093969898810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.093969939479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.093969943429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.093969943577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.093969943603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.093969943648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-957.093969944</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.532037323698e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.017138794622e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.715608470250e+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=290339672.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163796 IEndB=      163796 NGot=   939524096 MDV=   654436045</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654436045 LenY=   654388080</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=  23871 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.12011096e+00 1.79089411e+00 -8.26970263e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005958313 0.030785490 -0.000020991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032335247 -0.065065789 0.000044704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009274563 -0.011582140 -0.000005521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006277021 0.033734925 0.000017188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000936568 -0.025934616 -0.000010990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000440624 -0.002402401 0.000002702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001771070 -0.010811784 0.000005591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001706867 -0.004250715 -0.000000359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006038018 0.003383949 -0.000018230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020027527 0.000643513 -0.000002031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001498885 -0.027079702 -0.000017232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008024732 0.032018077 0.000022300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008934113 -0.012368424 0.000000834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006905573 0.009055980 0.000000834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000318814 0.001823018 -0.000011497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009526026 -0.004961583 0.000005461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004013131 -0.008364885 0.000003456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003206094 0.011166817 -0.000004830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011279950 0.006671349 0.000005276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024797706 0.042291866 -0.000031816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001110167 0.004357781 -0.000000277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002185348 -0.001871330 0.000001004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000518270 0.001473784 -0.000000680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000602486 -0.002205354 -0.000000721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009229301 0.000042738 0.000000986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009667967 0.003396168 0.000000707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004166362 -0.007715817 0.000004277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005824377 0.008023989 0.000005632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004221773 -0.004254905 0.000004224</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065065789</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012896614</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">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">-957.104034460360</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104120640930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086180570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104082339684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000038301246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104132479692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050140008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104134729345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002249652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104112573704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022155641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104112479317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000094387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104112761933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000282616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104112879644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104112915402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104112919644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104112919760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104112919827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104112919824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-957.104112920</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.528957255505e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.014035644044e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.714235386184e+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=290339672.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163796 IEndB=      163796 NGot=   939524096 MDV=   654436045</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654436045 LenY=   654388080</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=  23871 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">
                  <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="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                     <array dataType="xsd:string" dictRef="x:label" size="218">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="218">-18.813143 -18.767635 -14.131157 -14.061765 -14.043030 -14.041728 -14.020723 -14.006388 -13.993611 -10.041009 -10.014730 -10.013576 -9.979172 -9.974935 -9.956259 -9.938410 -9.929718 -9.928538 -9.928153 -9.925865 -1.032088 -1.017047 -0.936656 -0.930895 -0.883470 -0.844286 -0.834719 -0.815210 -0.803246 -0.773333 -0.705422 -0.699966 -0.656652 -0.611550 -0.604675 -0.579364 -0.567603 -0.539905 -0.534452 -0.519174 -0.503333 -0.495240 -0.476130 -0.450606 -0.449489 -0.438777 -0.433952 -0.420679 -0.413686 -0.404672 -0.403077 -0.397860 -0.394277 -0.365513 -0.346962 -0.344356 -0.341539 -0.322092 -0.311397 -0.299749 -0.278771 -0.274096 -0.261619 -0.257043 -0.248703 -0.238570 -0.237304 -0.228413 -0.209125 -0.194427 -0.116556 -0.076994 -0.057084 -0.029587 -0.023194 0.007704 0.036336 0.041065 0.066371 0.074635 0.092667 0.096129 0.099794 0.101348 0.113180 0.118453 0.137526 0.140691 0.146457 0.151702 0.161400 0.166911 0.171729 0.197117 0.200531 0.207699 0.214526 0.223556 0.234571 0.240351 0.240834 0.248634 0.258799 0.268322 0.276449 0.282017 0.282755 0.306835 0.314917 0.316369 0.325698 0.327033 0.334553 0.337749 0.338521 0.344107 0.348776 0.358719 0.370128 0.373415 0.380712 0.384239 0.388158 0.395593 0.406694 0.410311 0.415012 0.415223 0.422216 0.433651 0.437657 0.463872 0.469146 0.469486 0.478320 0.486123 0.490732 0.507129 0.531959 0.539860 0.547428 0.555228 0.576504 0.587403 0.590605 0.592312 0.606509 0.619261 0.624618 0.629624 0.646544 0.654689 0.659582 0.663861 0.674117 0.683977 0.702525 0.710910 0.730332 0.753409 0.785304 0.790943 0.805058 0.824385 0.827458 0.843628 0.853374 0.893850 0.894853 0.914841 0.924197 0.936926 0.940356 0.958823 0.969734 0.980033 1.019192 1.030606 1.034772 1.052408 1.078180 1.089211 1.128335 1.152884 1.192290 1.233243 1.275149 1.289333 1.350364 1.371802 1.417419 1.437322 1.450737 1.462377 1.494171 1.574335 1.581725 1.717837 22.237668 22.314669 22.443524 22.465921 22.555075 22.557773 22.559926 22.631461 22.658919 22.714144 22.757714 31.429700 31.441833 31.455209 31.488790 31.529488 31.541944 31.573647 41.456444 41.540063</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="218">29.116306 29.117221 22.044571 22.046614 22.046541 22.045768 22.045895 22.046109 22.046099 15.956971 15.956753 15.959040 15.955856 15.952626 15.950294 15.954003 15.954428 15.954124 15.954425 15.954134 1.931026 2.505364 2.847013 1.837965 1.945883 2.011266 1.966104 1.868817 2.007087 1.796452 1.809603 1.654950 1.804638 1.734065 1.874228 1.686050 1.697440 1.686369 1.502719 1.803334 1.425672 1.501232 1.731500 1.261005 1.732030 1.783824 1.723286 2.000556 1.566083 1.773131 1.387502 1.337920 1.307499 1.775321 1.312907 1.205895 2.076627 1.541638 1.993605 1.436139 2.263011 1.691596 1.930866 2.006646 1.187933 1.540754 2.464175 1.748115 1.917220 1.796023 1.878124 2.080239 1.411480 2.024946 1.975026 2.094510 1.593460 1.549730 1.619012 2.055890 1.401764 2.325521 1.921861 1.906098 2.371663 1.531381 2.026474 1.738233 1.352855 1.792509 1.639250 1.994590 2.206279 1.499230 1.888814 1.675454 1.949801 1.876128 1.419422 1.559441 1.212322 1.242175 1.643136 1.616056 1.811688 1.469002 1.331753 1.737459 1.801322 1.339044 1.937647 1.398795 2.055594 2.160852 1.417817 1.605927 1.946572 2.390496 1.551598 2.362993 1.460442 2.152765 2.570518 2.185012 1.847573 2.112147 2.364852 1.470887 1.476712 2.316953 2.751639 2.321239 2.014208 2.948641 2.114383 1.542743 2.351349 2.653163 1.997577 2.016921 3.695851 2.033536 3.015164 2.349966 1.980800 2.593723 3.186330 2.169275 2.394361 2.663837 2.151900 2.139033 2.435918 2.503502 2.101137 2.230704 2.092498 2.383489 2.055256 2.401259 2.770438 2.609805 2.710895 2.585591 2.961322 2.565833 2.676868 2.547604 2.552873 2.909911 3.089514 3.020641 2.843987 2.878705 2.770243 2.783137 2.753636 2.784283 2.835955 3.006275 2.728190 2.974648 2.869149 2.937315 2.529492 2.604881 2.773498 3.603518 2.959456 3.470147 3.917817 3.968695 4.009782 3.033025 4.020348 4.751854 4.336734 5.179910 57.412133 57.415280 57.399819 57.406353 57.405944 57.406103 57.405575 57.390463 57.391263 57.398817 57.382172 80.090081 80.075515 80.073470 80.043881 80.071011 80.068487 80.065444 105.853760 105.841369</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.528957255505D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1002.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T08:26:25.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O N N N N N N N C C C C C C C C C C C H H H H H H H H H</array>
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                               delimiter="|"
                               dictRef="x:label"
                               size="218">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  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|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="218">1.13236 0.85938 0.95242 0.89327 1.04369 1.13048 1.27049 0.26744 0.37154 0.52176 1.13254 0.85915 0.97617 0.85756 1.22645 1.12378 1.02181 0.36930 0.30210 0.37971 1.15941 0.83071 0.85154 0.74092 0.99637 0.90472 1.10369 0.15233 0.09610 0.39508 1.16001 0.82995 0.90409 0.84110 0.92083 1.00121 0.90973 0.03322 0.17921 0.28617 1.16007 0.82988 0.90966 0.86291 0.91658 0.96916 0.92956 0.02951 0.15256 0.29503 1.15967 0.83043 0.88030 0.72733 0.88942 1.11826 0.94605 -0.11943 0.28731 0.30893 1.15964 0.83048 0.87590 0.72463 1.08721 0.93585 0.93600 0.25099 -0.01075 0.32524 1.15906 0.83133 0.82037 0.74651 1.00455 0.95874 1.19124 0.20284 0.17904 0.52302 1.15907 0.83135 0.82368 0.72565 0.96541 0.99379 1.19434 0.17838 0.18286 0.53017 1.17439 0.81409 0.77301 0.28714 0.79531 0.96930 0.81353 -0.05621 -0.19979 0.19979 1.17419 0.81405 0.76260 0.35834 0.87369 0.91349 0.86430 -0.00240 0.10280 0.25377 1.17431 0.81408 0.77993 0.28941 0.88293 0.89466 0.81964 -0.06165 0.22589 0.22057 1.17435 0.81407 0.75283 0.55657 0.93151 0.93412 0.76020 0.06416 0.14179 0.22614 1.17434 0.81408 0.75114 0.54860 0.93056 0.93043 0.76721 0.06887 0.13589 0.23392 1.17440 0.81412 0.78081 0.21051 0.91470 0.86341 0.77527 0.14018 -0.05922 0.17104 1.17433 0.81399 0.75553 0.44476 0.88218 0.93085 0.80362 -0.07398 -0.23801 0.23875 1.17440 0.81399 0.75438 0.58002 0.92969 0.94570 0.72824 0.06820 0.12105 0.21779 1.17440 0.81399 0.75377 0.57860 0.92828 0.94523 0.73184 0.02738 0.12892 0.22159 1.17446 0.81434 0.78402 0.23908 0.87482 0.86201 0.78463 0.05114 0.21383 0.19524 1.17464 0.81387 0.80677 0.23569 0.91975 0.79412 0.72565 0.14138 0.09796 0.17927 0.50746 0.19477 0.51006 0.21134 0.50928 0.21564 0.51079 0.21298 0.48609 0.17863 0.48757 0.16750 0.48758 0.17670 0.48857 0.17987 0.47211 0.14228</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O N N N N N N N C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.442842 -0.248576 -0.230868 -0.065499 -0.054908 -0.028261 -0.115181 -0.616697 -0.584702 0.429443 -0.114811 -0.039767 -0.355732 -0.355023 0.214785 0.267978 -0.333447 -0.303994 0.006427 0.110900 0.297769 0.278603 0.275082 0.276226 0.335280 0.344930 0.335718 0.331558 0.385611</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.28302973e+00 1.82252691e+00 -1.62122925e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.2611 4.6324 -0.0004</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6652</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.1538 -103.5913 -118.2440</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.4987 -0.0012 0.0016</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.1759 0.7384 -13.9143 -5.4987 -0.0012 0.0016</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">155.5471 42.0826 -0.0108 56.5793 66.4489 -0.0208 -9.1010 -3.5766 -0.0020 0.0027</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7745.6941 -944.7693 -118.2407 -924.6100 -0.1892 132.8831 0.0109 -0.1544 -0.0029 -1579.3961 -1708.2111 -233.2702 0.0451 -0.0446 2.1730</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">-957.1041129</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.712E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.24E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.7959797,0.5489827,-10.3449624,-4.0881731,-0.0009208,0.001174</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H9N7O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.2830297 1.8225269 -0.0001621</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="-6.01847915"
                        y3="1.17490026"
                        z3="-0.00022429">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000194553 -0.000845643 -0.000005540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000489857 0.001182092 -0.000009585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000315863 -0.001446432 0.000003885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000770459 0.000415865 -0.000007907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000405189 0.001018919 0.000001546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000139030 -0.000439280 0.000001689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000039938 0.000447369 -0.000000260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000090609 -0.000038396 -0.000000694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000309528 0.000069465 -0.000003412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000093915 0.000103401 0.000000902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000124360 0.000372889 0.000005698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000229697 -0.000541840 -0.000006525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000467193 0.000383589 -0.000000078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000248826 -0.000226997 0.000000745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000435815 0.000021073 0.000004200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000628550 -0.000115627 -0.000006458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000258042 0.000073992 -0.000000392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007539 -0.000094482 -0.000002069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000129087 0.000057640 -0.000002107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000056808 -0.000254514 0.000023486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000018096 -0.000089873 0.000000441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000017102 0.000010839 -0.000000170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000055059 0.000021593 -0.000000268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000022799 -0.000063297 0.000000461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000289625 -0.000009608 -0.000000162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000229229 -0.000110958 -0.000000054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000036306 0.000248174 0.000001396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000160276 -0.000126529 0.000001957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000141915 -0.000023424 -0.000000726</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.13073725"
                        y3="-1.14772728"
                        z3="0.00001997"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.28995128"
                        y3="-0.04940836"
                        z3="0.00004374"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.02259844"
                        y3="1.12259119"
                        z3="0.00014798"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.01037791"
                        y3="-1.24270467"
                        z3="0.00002496"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.45212926"
                        y3="-1.5574078"
                        z3="0.00010899"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.70962087"
                        y3="0.58735269"
                        z3="0.00016992"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.65863793"
                        y3="2.6942312"
                        z3="0.00017995"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.79005171"
                        y3="-1.47773276"
                        z3="0.00018572"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.13474367"
                        y3="-0.04711806"
                        z3="-0.0000158"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.30647535"
                        y3="0.64940463"
                        z3="0.00013237"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.31656393"
                        y3="-0.79527576"
                        z3="0.00010845"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.82636678"
                        y3="-1.28456211"
                        z3="-0.00004329"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.83154794"
                        y3="1.18708686"
                        z3="-0.00004371"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.57883508"
                        y3="1.32632401"
                        z3="0.00015408"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.94665458"
                        y3="-0.05046761"
                        z3="-0.0001308"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.23116212"
                        y3="-1.27708588"
                        z3="-0.00009451"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.23664112"
                        y3="1.17942798"
                        z3="-0.00010515"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.59053184"
                        y3="-0.80677717"
                        z3="0.00015839"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.43129271"
                        y3="-0.10422965"
                        z3="-0.00017975"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.25459388"
                        y3="-2.21493182"
                        z3="-0.00002695"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.26718197"
                        y3="2.12225954"
                        z3="-0.00001493"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.79528605"
                        y3="-2.21505545"
                        z3="-0.00010315"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.79579291"
                        y3="2.11876622"
                        z3="-0.00014305"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.57756526"
                        y3="3.13368825"
                        z3="0.00021412"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.81199047"
                        y3="3.25876108"
                        z3="0.00017518"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.78325529"
                        y3="-2.49450928"
                        z3="0.00007321"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.65634845"
                        y3="-0.94672132"
                        z3="0.00006661"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-7.00755593"
                        y3="1.06942105"
                        z3="-0.00013824"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.16339999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H9N7O2/c12-8-7-9(15-11(13)14-8)17-18(16-7)6-3-1-5(2-4-6)10(19)20/h1-4,19H,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,16,10,11,15,12,20,19,8,9,7,6,4,5,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2,17.2,20.1/rA:29OO1NN2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;;;;;s3;s4;s5s6s11;s10;s10;s7s8s11;;s13s16;s14s16;s6s7s9;s1s2s16;s13;s14;s17;s18;s8;s8;s9;s9;s1;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271891</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H9N7O2)]</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="-6.01848"
                        y3="1.1749"
                        z3="-0.00022"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.13074"
                        y3="-1.14773"
                        z3="0.00002"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.28995"
                        y3="-0.04941"
                        z3="0.00004"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.0226"
                        y3="1.12259"
                        z3="0.00015"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.01038"
                        y3="-1.24271"
                        z3="0.00003"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.45213"
                        y3="-1.55741"
                        z3="0.00011"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.70962"
                        y3="0.58735"
                        z3="0.00017"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.65864"
                        y3="2.69423"
                        z3="0.00018"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.79005"
                        y3="-1.47773"
                        z3="0.00019"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.13474"
                        y3="-0.04712"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.30648"
                        y3="0.64941"
                        z3="0.00013"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.31656"
                        y3="-0.79528"
                        z3="0.00011"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.82637"
                        y3="-1.28456"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.83155"
                        y3="1.18709"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.57884"
                        y3="1.32632"
                        z3="0.00015"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.94666"
                        y3="-0.05047"
                        z3="-0.00013"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.23116"
                        y3="-1.27709"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.23664"
                        y3="1.17943"
                        z3="-0.00011"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.59053"
                        y3="-0.80678"
                        z3="0.00016"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.43129"
                        y3="-0.10423"
                        z3="-0.00018"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.25459"
                        y3="-2.21493"
                        z3="-0.00003"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.26718"
                        y3="2.12226"
                        z3="-0.00002"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.79529"
                        y3="-2.21505"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.79579"
                        y3="2.11877"
                        z3="-0.00014"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.57756"
                        y3="3.13369"
                        z3="0.00021"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.81199"
                        y3="3.25876"
                        z3="0.00018"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.78326"
                        y3="-2.49451"
                        z3="0.00007"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.65635"
                        y3="-0.94672"
                        z3="0.00007"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-7.00756"
                        y3="1.06942"
                        z3="-0.00014"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
               </bondArray>
               <formula concise="C11H9N7O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.16339999999985</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/C11H9N7O2/c12-8-7-9(15-11(13)14-8)17-18(16-7)6-3-1-5(2-4-6)10(19)20/h1-4,19H,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,16,10,11,15,12,20,19,8,9,7,6,4,5,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2,17.2,20.1/rA:29OO1NN2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;;;;;s3;s4;s5s6s11;s10;s10;s7s8s11;;s13s16;s14s16;s6s7s9;s1s2s16;s13;s14;s17;s18;s8;s8;s9;s9;s1;/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-27458.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=000271891-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">000271891</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001447 0.000324 0.006554 0.001847</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.044860e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1389.8004111108</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">516</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="-6.018479"
                                 y3="1.1749"
                                 z3="-0.000224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.130737"
                                 y3="-1.147727"
                                 z3="0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.289951"
                                 y3="-0.049408"
                                 z3="0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.022598"
                                 y3="1.122591"
                                 z3="0.000148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.010378"
                                 y3="-1.242705"
                                 z3="0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.452129"
                                 y3="-1.557408"
                                 z3="0.000109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.709621"
                                 y3="0.587353"
                                 z3="0.00017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.658638"
                                 y3="2.694231"
                                 z3="0.00018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.790052"
                                 y3="-1.477733"
                                 z3="0.000186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.134744"
                                 y3="-0.047118"
                                 z3="-0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.306475"
                                 y3="0.649405"
                                 z3="0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.316564"
                                 y3="-0.795276"
                                 z3="0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.826367"
                                 y3="-1.284562"
                                 z3="-0.000043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.831548"
                                 y3="1.187087"
                                 z3="-0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.578835"
                                 y3="1.326324"
                                 z3="0.000154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.946655"
                                 y3="-0.050468"
                                 z3="-0.000131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.231162"
                                 y3="-1.277086"
                                 z3="-0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.236641"
                                 y3="1.179428"
                                 z3="-0.000105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.590532"
                                 y3="-0.806777"
                                 z3="0.000158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.431293"
                                 y3="-0.10423"
                                 z3="-0.00018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.254594"
                                 y3="-2.214932"
                                 z3="-0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.267182"
                                 y3="2.12226"
                                 z3="-0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.795286"
                                 y3="-2.215055"
                                 z3="-0.000103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.795793"
                                 y3="2.118766"
                                 z3="-0.000143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.577565"
                                 y3="3.133688"
                                 z3="0.000214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.81199"
                                 y3="3.258761"
                                 z3="0.000175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.783255"
                                 y3="-2.494509"
                                 z3="0.000073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.656348"
                                 y3="-0.946721"
                                 z3="0.000067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.007556"
                                 y3="1.069421"
                                 z3="-0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                        </bondArray>
                        <formula concise="C11H9N7O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.16339999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H9N7O2/c12-8-7-9(15-11(13)14-8)17-18(16-7)6-3-1-5(2-4-6)10(19)20/h1-4,19H,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,16,10,11,15,12,20,19,8,9,7,6,4,5,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2,17.2,20.1/rA:29OO1NN2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;;;;;s3;s4;s5s6s11;s10;s10;s7s8s11;;s13s16;s14s16;s6s7s9;s1s2s16;s13;s14;s17;s18;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.325338 0.000000 6.426136 6.513950 0.000000 7.041271 7.504968 1.382155 0.000000 7.433010 7.141747 1.393906 2.365328 0.000000 9.856872 9.591619 3.503346 3.617322 2.461948 0.000000 10.744177 10.978336 4.465305 3.725670 4.127167 2.486219 0.000000 9.795660 10.516297 4.344607 3.069000 4.744760 4.256651 2.354464 0.000000 12.102804 11.925356 5.682537 5.430497 4.785449 2.339280 2.330646 4.684892 0.000000 5.034302 5.115788 1.424697 2.454046 2.455805 4.829118 5.878704 5.521911 7.071030 0.000000 8.341523 8.626484 2.134176 1.368300 2.293458 2.486473 2.403947 2.451460 4.081669 3.511002 0.000000 8.564726 8.454651 2.159509 2.313560 1.380694 1.367609 2.763763 3.738693 3.539896 3.531468 1.444716 0.000000 4.860325 4.306544 2.450389 3.729744 2.837054 5.285543 6.798765 6.776140 7.618868 1.417607 4.562961 4.171724 0.000000 4.186949 4.892278 2.455540 2.854875 3.739042 5.953948 6.568605 5.693297 8.074036 1.417321 4.172809 4.597455 2.471654 0.000000 9.598508 10.019816 3.565024 2.564343 3.632751 2.886514 1.350835 1.370233 3.571025 4.909600 1.441221 2.468707 6.002744 5.412174 0.000000 2.407069 2.444216 4.236606 5.105834 5.098392 7.550687 8.679743 8.085410 9.840760 2.811913 6.292174 6.307349 2.453285 2.450555 7.650396 0.000000 3.712327 2.902459 3.728999 4.883946 4.241679 6.689167 8.156725 7.952402 9.023445 2.430595 5.863172 5.568609 1.404815 2.833914 7.290665 1.420043 0.000000 2.781842 3.713683 3.734553 4.259618 4.889161 7.227027 7.968289 7.059710 9.409659 2.433595 5.568398 5.893856 2.839035 1.405114 6.817059 1.420128 2.456520 0.000000 10.792505 10.726689 4.366761 4.056182 3.606596 1.363601 1.399207 3.622911 1.374420 5.775454 2.708760 2.273997 6.434662 6.724478 2.360858 8.570622 7.835821 8.075249 0.000000 1.407466 1.256228 5.721507 6.569460 6.541502 9.001495 10.164469 9.510953 11.305092 4.296929 7.774382 7.778614 3.793241 3.824351 9.122987 1.485611 2.493224 2.542494 10.046420 0.000000 5.846842 4.991563 2.659909 4.040379 2.464817 4.752429 6.589739 6.945483 7.083114 2.171124 4.570081 3.842993 1.092022 3.450595 5.991872 3.454287 2.187779 3.930673 6.012354 4.679730 0.000000 4.844823 5.860630 2.672228 2.498486 4.063283 5.984301 6.170747 4.958917 7.922405 2.173417 3.865272 4.621174 3.452408 1.092272 4.910946 3.449684 3.925910 2.183507 6.549204 4.721978 4.337210 0.000000 4.053934 2.567785 4.623763 5.861048 4.903047 7.277192 8.954716 8.925361 9.613654 3.431972 6.740669 6.274590 2.177719 3.928210 8.180405 2.169873 1.094542 3.440145 8.503246 2.670599 2.540692 5.020320 0.000000 2.414791 4.015214 4.625395 4.920290 5.865046 8.126908 8.642181 7.476610 10.238322 3.431069 6.276679 6.771451 3.932083 2.174002 7.417082 2.174474 3.442473 1.093164 8.881962 2.759814 5.023806 2.528613 4.333821 0.000000 10.775574 11.532487 5.340013 4.084397 5.646029 4.824209 2.549757 1.018602 4.768158 6.538196 3.365934 4.533088 7.780185 6.698208 2.064952 9.099515 8.968341 8.054871 3.940486 10.519570 7.913395 5.931615 9.935476 8.434642 0.000000 9.073018 9.969428 4.159887 2.786601 4.848608 4.858525 3.276801 1.017599 5.594929 5.148354 2.657872 4.084197 6.492776 5.084710 2.079030 7.525309 7.556030 6.396058 4.437546 8.902888 6.818975 4.234534 8.580137 6.705400 1.770000 0.000000 12.359025 11.989872 6.012895 5.978902 4.934305 2.512430 3.263520 5.606873 1.016799 7.338149 4.687451 3.860743 7.705214 8.458095 4.411149 10.032172 9.096254 9.739422 2.066646 11.466452 7.043400 8.427527 9.582617 10.632049 5.755892 6.475224 0.000000 12.851168 12.788665 6.429322 6.001766 5.653723 3.261895 2.478534 4.716227 1.016092 7.842857 4.633467 4.342426 8.489440 8.752001 3.825940 10.640815 9.893028 10.118880 2.070551 12.116966 8.011951 8.497116 10.528311 10.892404 4.579419 5.697821 1.777059 0.000000 0.994685 2.384231 7.382776 8.030330 8.344651 10.784491 11.727089 10.789240 13.048631 5.978008 9.323496 9.508749 5.690866 5.177345 10.589508 3.259335 4.446037 3.772519 11.748862 1.965213 6.624466 5.836126 4.594177 3.378838 11.767592 10.060651 13.278044 13.811846 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H9N7O2</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="6.005545"
                                 y3="1.13497"
                                 z3="0.000254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.114647"
                                 y3="-1.187807"
                                 z3="0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.304543"
                                 y3="-0.080765"
                                 z3="-0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.035597"
                                 y3="1.092229"
                                 z3="-0.000118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.02659"
                                 y3="-1.273082"
                                 z3="0.000005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.468767"
                                 y3="-1.584467"
                                 z3="-0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.723343"
                                 y3="0.562001"
                                 z3="-0.00014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.669499"
                                 y3="2.667449"
                                 z3="-0.00015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.806579"
                                 y3="-1.501615"
                                 z3="-0.000156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.120154"
                                 y3="-0.080411"
                                 z3="0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.320115"
                                 y3="0.620788"
                                 z3="-0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.332167"
                                 y3="-0.823878"
                                 z3="-0.000078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.810095"
                                 y3="-1.318793"
                                 z3="0.000073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.818634"
                                 y3="1.152846"
                                 z3="0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.591554"
                                 y3="1.299435"
                                 z3="-0.000124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.932058"
                                 y3="-0.087581"
                                 z3="0.000161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.214899"
                                 y3="-1.313226"
                                 z3="0.000125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.223716"
                                 y3="1.143278"
                                 z3="0.000135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.606149"
                                 y3="-0.83229"
                                 z3="-0.000128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.416622"
                                 y3="-0.143361"
                                 z3="0.00021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.237058"
                                 y3="-2.248385"
                                 z3="0.000057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.25554"
                                 y3="2.088785"
                                 z3="0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.777748"
                                 y3="-2.251961"
                                 z3="0.000133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.784144"
                                 y3="2.081856"
                                 z3="0.000173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.587828"
                                 y3="3.108154"
                                 z3="-0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.822084"
                                 y3="3.230828"
                                 z3="-0.000145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.801164"
                                 y3="-2.518399"
                                 z3="-0.000043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.672153"
                                 y3="-0.969426"
                                 z3="-0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.994478"
                                 y3="1.028148"
                                 z3="0.000168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                        </bondArray>
                        <formula concise="C11H9N7O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.16339999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H9N7O2/c12-8-7-9(15-11(13)14-8)17-18(16-7)6-3-1-5(2-4-6)10(19)20/h1-4,19H,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,16,10,11,15,12,20,19,8,9,7,6,4,5,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2,17.2,20.1/rA:29OO1NN2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;;;;;s3;s4;s5s6s11;s10;s10;s7s8s11;;s13s16;s14s16;s6s7s9;s1s2s16;s13;s14;s17;s18;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2148748 0.1277343 0.1155818</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= 9591 NPrTT= 50533 LenC2= 7859 LenP2D= 25751.</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= 218 RedAO= T EigKep= 5.68D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29.</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">-956.741301175417</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.706187803967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.035113371450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.389812607313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.316375196654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.859281156785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.469468549472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.053553692947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194272536162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.071078768133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017525075185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.100207112105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029128343972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.103247487771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003040375666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.103991199535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000743711764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104076919112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085719577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104101702271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024783159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104112827640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011125369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104125544769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012717129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104131986712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006441943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104134092630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002105918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104112639335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021453296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104112886610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000247275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104112784627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000101983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104112940369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104112950377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104112950937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104112951009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104112951026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.104112951034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-957.104112951</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.528957269426e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.014035629384e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.714235378379e+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=290340028.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      164152 IEndB=      164152 NGot=   939524096 MDV=   654435689</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654435689 LenY=   654387724</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=  23871 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523584 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=290184760.</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= 23871 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 1.15D-14 1.11D-09 XBig12= 1.55D+03 2.94D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 1.15D-14 1.11D-09 XBig12= 3.25D+02 3.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 1.15D-14 1.11D-09 XBig12= 1.47D+00 1.44D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 1.15D-14 1.11D-09 XBig12= 1.46D-03 3.38D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.15D-14 1.11D-09 XBig12= 5.14D-07 8.61D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.15D-14 1.11D-09 XBig12= 2.85D-11 5.23D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.15D-14 1.11D-09 XBig12= 3.82D-15 4.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 455 with 90 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 219.89 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">408.515 -0.368 183.695 0.010 0.000 67.455</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">775.075 -32.751 457.352 0.020 0.000 101.422</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">PT1828.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T08:34:10.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-18.81314 -18.76763 -14.13116 -14.06176 -14.04303 -14.04173 -14.02072 -14.00639 -13.99361 -10.04101 -10.01473 -10.01358 -9.97917 -9.97494 -9.95626 -9.93841 -9.92972 -9.92854 -9.92815 -9.92587 -1.03209 -1.01705 -0.93666 -0.93090 -0.88347 -0.84429 -0.83472 -0.81521 -0.80325 -0.77333 -0.70542 -0.69997 -0.65665 -0.61155 -0.60468 -0.57936 -0.56760 -0.53991 -0.53445 -0.51917 -0.50333 -0.49524 -0.47613 -0.45061 -0.44949 -0.43878 -0.43395 -0.42068 -0.41369 -0.40467 -0.40308 -0.39786 -0.39428 -0.36551 -0.34696 -0.34436 -0.34154 -0.32209 -0.31140 -0.29975 -0.27877 -0.27410 -0.26162 -0.25704 -0.24870 -0.23857 -0.23730 -0.22841 -0.20912 -0.19443</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.11656 -0.07699 -0.05708 -0.02959 -0.02319 0.00770 0.03634 0.04106 0.06637 0.07464 0.09267 0.09613 0.09979 0.10135 0.11318 0.11845 0.13753 0.14069 0.14646 0.15170 0.16140 0.16691 0.17173 0.19712 0.20053 0.20770 0.21453 0.22356 0.23457 0.24035 0.24083 0.24863 0.25880 0.26832 0.27645 0.28202 0.28275 0.30684 0.31492 0.31637 0.32570 0.32703 0.33455 0.33775 0.33852 0.34411 0.34878 0.35872 0.37013 0.37342 0.38071 0.38424 0.38816 0.39559 0.40669 0.41031 0.41501 0.41522 0.42222 0.43365 0.43766 0.46387 0.46915 0.46949 0.47832 0.48612 0.49073 0.50713 0.53196 0.53986 0.54743 0.55523 0.57650 0.58740 0.59061 0.59231 0.60651 0.61926 0.62462 0.62962 0.64654 0.65469 0.65958 0.66386 0.67412 0.68398 0.70253 0.71091 0.73033 0.75341 0.78530 0.79094 0.80506 0.82438 0.82746 0.84363 0.85337 0.89385 0.89485 0.91484 0.92420 0.93693 0.94036 0.95882 0.96973 0.98003 1.01919 1.03061 1.03477 1.05241 1.07818 1.08921 1.12833 1.15288 1.19229 1.23324 1.27515 1.28933 1.35036 1.37180 1.41742 1.43732 1.45074 1.46238 1.49417 1.57434 1.58173 1.71784 22.23767 22.31467 22.44352 22.46592 22.55507 22.55777 22.55993 22.63146 22.65892 22.71414 22.75771 31.42970 31.44183 31.45521 31.48879 31.52949 31.54194 31.57365 41.45644 41.54006</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O N N N N N N N C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.442842 -0.248575 -0.230869 -0.065499 -0.054909 -0.028261 -0.115181 -0.616698 -0.584701 0.429442 -0.114810 -0.039766 -0.355736 -0.355018 0.214786 0.267975 -0.333444 -0.303994 0.006424 0.110900 0.297769 0.278602 0.275082 0.276226 0.335280 0.344930 0.335718 0.331558 0.385611</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 N N N N N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.057231 -0.248575 -0.230869 -0.065499 -0.054909 -0.028261 -0.115181 0.063512 0.082575 0.429442 -0.114810 -0.039766 -0.057967 -0.076416 0.214786 0.267975 -0.058363 -0.027768 0.006424 0.110900</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.28055286e+00 1.82426867e+00 1.63119022e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.08514993e+02 -3.67705729e-01 1.83694529e+02 9.61626407e-03 -1.09738072e-04 6.74553826e+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">-2.2146 0.0003 0.0005 0.0014 1.5948 8.4975 36.9381 41.9057 72.9741</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">36.9318 41.3357 72.9731 81.3645 100.3218 146.5120 178.9461 203.3334 208.2839 224.2720 268.2244 303.2271 314.8935 377.5913 413.1358 417.7281 431.9482 470.4811 492.7263 496.6407 500.4475 516.6585 543.5338 552.2093 557.3550 591.8586 605.5130 623.1832 631.1047 635.4714 661.7317 670.9526 687.4401 718.3779 761.7733 761.9739 796.9778 813.2589 858.7782 880.6566 898.6481 914.7060 997.2280 997.3522 1006.4610 1016.9186 1035.8096 1066.7803 1086.6331 1127.3748 1130.3362 1150.1422 1175.6235 1185.7349 1300.8935 1304.9056 1316.8496 1323.7447 1347.5763 1374.8260 1395.3412 1423.7172 1450.4232 1493.6861 1500.8856 1560.5568 1577.3326 1584.5539 1602.1385 1616.7993 1632.5216 1638.3690 3162.1122 3171.9937 3190.7853 3193.9366 3530.9614 3536.2005 3557.8466 3691.6572 3718.5289</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">7.3525 5.7799 6.9683 5.9574 7.1571 7.8280 6.5194 5.6020 7.4266 8.2237 4.5058 7.0084 3.1960 7.2198 2.9352 6.1096 5.7494 1.1822 5.7659 1.2552 2.3980 7.6511 1.1806 1.1070 8.2404 1.2482 4.9916 6.0483 8.1683 5.4907 8.5906 6.2205 3.6901 11.4550 6.3670 4.3565 12.1081 10.6623 1.2654 1.6258 9.4835 2.7200 4.7717 1.3531 1.3568 3.3491 2.8776 4.0935 4.3781 1.5316 2.1258 1.6708 4.8700 1.2071 1.7042 4.4692 2.4534 5.4616 6.4708 5.4129 7.8223 3.7828 6.0982 3.0680 3.0298 2.7407 7.3696 8.3025 1.4495 5.0481 2.2347 7.7880 1.0907 1.0891 1.0959 1.0965 1.0642 1.0447 1.0441 1.1054 1.1060</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0059 0.0058 0.0219 0.0232 0.0424 0.0990 0.1230 0.1365 0.1898 0.2437 0.1910 0.3797 0.1867 0.6065 0.2952 0.6281 0.6320 0.1542 0.8248 0.1824 0.3539 1.2033 0.2055 0.1989 1.5082 0.2576 1.0783 1.3839 1.9168 1.3064 2.2163 1.6499 1.0274 3.4830 2.1769 1.4903 4.5313 4.1549 0.5498 0.7429 4.5123 1.3408 2.7958 0.7930 0.8098 2.0405 1.8190 2.7447 3.0458 1.1469 1.6003 1.3022 3.9657 0.9999 1.6993 4.4838 2.5067 5.6387 6.9233 6.0280 8.9732 4.5176 7.5586 4.0330 4.0212 3.9325 10.8029 12.2821 2.1921 7.7749 3.5090 12.3168 6.4255 6.4565 6.5737 6.5903 7.8172 7.6966 7.7872 8.8762 9.0107</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.5368 0.0223 0.1740 0.4778 3.1451 0.2315 2.3309 10.5910 0.0200 0.5700 0.6623 0.7463 9.9833 3.0796 0.4561 28.6383 16.4206 199.2281 6.3264 136.4527 180.0490 9.4379 87.5732 5.5006 1.2334 100.4656 24.4342 1.3825 14.5809 0.8590 8.2364 1.4713 83.0980 15.4907 10.4967 16.3227 12.2127 1.4440 4.0009 62.1483 95.3502 6.1801 198.9562 0.0204 0.0045 189.3878 7.5584 10.3593 11.8815 12.6480 3.3772 200.0052 8.0323 8.6300 3.0134 140.5024 44.6545 207.8543 6.6291 122.0247 11.9445 24.4615 73.1766 204.7093 164.5423 284.7503 360.1475 337.7578 583.7222 192.3539 443.1122 211.3481 0.7911 0.3737 0.0884 0.3844 64.0929 120.4821 211.2773 42.4889 50.7725</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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                  <atom elementType="C"
                        id="a20"
                        x3="-5.431293"
                        y3="-0.10423"
                        z3="-0.00018"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.254594"
                        y3="-2.214932"
                        z3="-0.000027"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.267182"
                        y3="2.12226"
                        z3="-0.000015"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.795286"
                        y3="-2.215055"
                        z3="-0.000103"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.795793"
                        y3="2.118766"
                        z3="-0.000143"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.577565"
                        y3="3.133688"
                        z3="0.000214"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.81199"
                        y3="3.258761"
                        z3="0.000175"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.783255"
                        y3="-2.494509"
                        z3="0.000073"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.656348"
                        y3="-0.946721"
                        z3="0.000067"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-7.007556"
                        y3="1.069421"
                        z3="-0.000138"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.16339999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H9N7O2/c12-8-7-9(15-11(13)14-8)17-18(16-7)6-3-1-5(2-4-6)10(19)20/h1-4,19H,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,16,10,11,15,12,20,19,8,9,7,6,4,5,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.2,17.2,20.1/rA:29OO1NN2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;;;;;s3;s4;s5s6s11;s10;s10;s7s8s11;;s13s16;s14s16;s6s7s9;s1s2s16;s13;s14;s17;s18;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
