<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000154470</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.0633"
                        y3="-5.1769"
                        z3="1.0984"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.0624"
                        y3="-5.1783"
                        z3="-1.0968"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.1657"
                        y3="2.8009"
                        z3="-1.0973"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.1659"
                        y3="2.7984"
                        z3="1.0979"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.3624"
                        y3="-0.0087"
                        z3="-0.0007"/>
                  <atom elementType="N" id="a6" x3="1.8941" y3="2.1562" z3="0.0004"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.5870"
                        y3="-0.9843"
                        z3="-0.0015"/>
                  <atom elementType="N" id="a8" x3="5.3119" y3="0.7423" z3="0.0001"/>
                  <atom elementType="N" id="a9" x3="4.7917" y3="3.0780" z3="0.0030"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.7264"
                        y3="-4.6709"
                        z3="0.0006"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-4.5757"
                        y3="2.6528"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.9081"
                        y3="1.2835"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.7272"
                        y3="0.0454"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.5915"
                        y3="-1.1724"
                        z3="-0.0010"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.0367"
                        y3="1.3961"
                        z3="0.0007"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.4962"
                        y3="1.6343"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.2137"
                        y3="-1.7427"
                        z3="1.2073"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.2135"
                        y3="-1.7436"
                        z3="-1.2087"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.3868"
                        y3="1.7321"
                        z3="0.0013"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.1678"
                        y3="1.8036"
                        z3="-1.2083"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.1681"
                        y3="1.8006"
                        z3="1.2077"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.5561"
                        y3="-2.9060"
                        z3="1.2079"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.5565"
                        y3="-2.9067"
                        z3="-1.2082"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.9412"
                        y3="-3.4880"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.5210"
                        y3="2.1418"
                        z3="-1.2081"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.5215"
                        y3="2.1385"
                        z3="1.2078"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.1979"
                        y3="2.3094"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.8612"
                        y3="-0.5355"
                        z3="-0.0011"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.5074"
                        y3="-1.2986"
                        z3="2.1550"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.5071"
                        y3="-1.3001"
                        z3="-2.1567"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.6531"
                        y3="1.6761"
                        z3="-2.1576"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.6537"
                        y3="1.6708"
                        z3="2.1568"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.8378"
                        y3="-3.3305"
                        z3="2.1681"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.8384"
                        y3="-3.3318"
                        z3="-2.1680"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.0156"
                        y3="2.2663"
                        z3="-2.1681"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.0164"
                        y3="2.2605"
                        z3="2.1680"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.6290"
                        y3="-1.3019"
                        z3="-0.0018"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.1033"
                        y3="3.8185"
                        z3="0.0035"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.7787"
                        y3="3.2966"
                        z3="0.0032"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
               </bondArray>
               <formula concise="C 17 H 11 N 7 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">366.2263999999997</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/C17H11N7O4/c18-15-14-17(20-9-19-15)22(11-5-7-13(8-6-11)24(27)28)16(21-14)10-1-3-12(4-2-10)23(25)26/h1-9H,18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,25,26,17,18,22,23,28,16,14,27,24,15,19,12,13,9,8,7,6,5,11,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,25.1,26.1,27.1,28.1/rA:39O1O1O1O1NN2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s1s2;s3s4;s5s6;s5s7;s5;s6s13;s12;s14;s14;s8s9s15;s16;s16;s17;s18;s10s22s23;s20;s21;s11s25s26;s7s8;s17;s18;s20;s21;s22;s23;s25;s26;s28;s9;s9;/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-22981.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=000154470.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000154470</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 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="42">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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 13 14 14 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 25 25 26 26 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">10 10 11 11 12 13 14 12 15 13 28 19 28 19 38 39 24 27 16 15 17 18 19 20 21 22 29 23 30 25 31 26 32 24 33 24 34 27 35 27 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.2549 1.2548 1.2548 1.2548 1.3697 1.3659 1.3959 1.3167 1.3723 1.3415 1.3509 1.3548 1.355 1.4055 1.0111 1.0109 1.4198 1.4199 1.4475 1.3857 1.3885 1.3884 1.3913 1.3924 1.3923 1.3949 1.087 1.3949 1.087 1.3948 1.0874 1.3949 1.0873 1.3949 1.087 1.395 1.0869 1.3949 1.0871 1.3948 1.0871 1.0848</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">12 12 13 12 13 19 19 19 38 1 1 2 3 3 4 5 5 6 5 5 7 5 5 17 6 6 13 12 12 20 14 14 22 14 14 23 8 8 9 16 16 25 16 16 26 17 17 24 18 18 24 10 10 22 20 20 27 21 21 27 11 11 25 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">5 5 5 6 7 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">13 14 14 15 28 28 38 39 39 2 24 24 4 27 27 6 16 16 7 15 15 17 18 18 13 19 19 20 21 21 22 29 29 23 30 30 9 15 15 25 31 31 26 32 32 24 33 33 24 34 34 22 23 23 27 35 35 27 36 36 25 26 26 8 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">107.1002 127.1071 125.7927 104.8549 110.4585 117.5066 120.3448 119.2316 120.4236 122.0144 118.9952 118.9904 122.0249 118.9899 118.9852 112.1416 123.3959 124.4625 127.5919 105.176 127.2321 119.5043 119.5721 120.9236 110.7273 132.3914 116.8813 119.818 119.8221 120.3599 119.5413 121.1554 119.3033 119.5392 121.1456 119.3152 120.1918 119.0895 120.7187 119.8217 120.9835 119.1949 119.8144 120.9857 119.1999 119.9949 117.9743 122.0308 120.0012 117.9674 122.0314 119.9993 120.0008 119.9998 120.0026 117.9726 122.0249 120.0076 117.9653 122.0272 120.0025 120.0036 119.9939 128.8319 115.6489 115.5192</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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">13 13 14 14 12 12 14 14 12 12 13 13 15 15 12 12 28 28 13 13 28 28 19 19 38 38 39 39 1 1 2 2 3 3 4 4 5 5 6 6 5 5 7 7 5 5 18 18 5 5 17 17 6 6 13 13 12 12 21 21 12 12 20 20 14 14 29 29 14 14 30 30 16 16 31 31 16 16 32 32 17 17 33 33 18 18 34 34 20 20 35 35 21 21 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">12 12 12 12 13 13 13 13 14 14 14 14 12 12 15 15 13 13 28 28 19 19 28 28 19 19 19 19 24 24 24 24 27 27 27 27 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">6 16 6 16 7 15 7 15 17 18 17 18 5 16 13 19 5 15 8 37 9 15 7 37 8 15 8 15 22 23 22 23 25 26 25 26 20 21 20 21 6 19 6 19 22 29 22 29 23 30 23 30 8 9 8 9 25 31 25 31 26 32 26 32 24 33 24 33 24 34 24 34 27 35 27 35 27 36 27 36 10 23 10 23 10 22 10 22 11 26 11 26 11 25 11 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">-0.0473 -179.9814 179.9638 0.0297 -179.9495 0.0533 0.0396 -179.9576 -90.0093 90.0063 90.0038 -89.9807 0.0192 179.9525 0.016 179.9758 179.9976 -0.0059 0.0041 -179.9982 179.9801 -0.0257 0.0117 -179.9859 179.9739 -0.0202 0.0074 -179.9866 -0.0041 -179.9097 179.9867 0.0811 -0.0021 -179.9466 179.9751 0.0306 -90.0783 89.9211 89.9957 -90.0048 -0.044 179.9893 179.9588 -0.0079 -179.9671 0.0254 0.0171 -179.9903 179.9802 -0.0261 -0.004 179.9896 -179.9338 0.0603 0.0241 -179.9818 -179.9924 0.0077 0.0081 -179.9917 -179.9915 -0.0052 0.008 179.9942 -0.015 -179.9768 179.9923 0.0305 -0.0112 179.9706 179.9951 -0.0232 -0.0058 -179.9846 179.9941 0.0153 -0.0264 179.9765 179.9871 -0.01 -179.9056 0.0 0.0547 179.9602 179.9187 0.0131 -0.0623 -179.9678 -179.9571 -0.0127 0.0208 179.9653 179.9733 0.0288 -0.0297 -179.9742</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">214</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 18145 NPrTT= 95887 LenC2= 14772 LenP2D= 46388.</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= 302 RedAO= T EigKep= 4.44D-04 NBF= 302</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302</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 6 out of a maximum of 214</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="111">0.01428 0.01430 0.01430 0.01455 0.01619 0.01619 0.01746 0.01932 0.01943 0.01954 0.01970 0.01997 0.02013 0.02088 0.02154 0.02156 0.02156 0.02156 0.02157 0.02160 0.02164 0.02168 0.02174 0.02175 0.02179 0.02184 0.02202 0.02204 0.02216 0.02232 0.02249 0.02280 0.02316 0.02352 0.02373 0.09684 0.12023 0.15911 0.15998 0.15998 0.15998 0.16000 0.16000 0.16000 0.16001 0.16006 0.16053 0.19924 0.22000 0.22000 0.22954 0.23037 0.23307 0.23997 0.24807 0.24989 0.24993 0.24994 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.25038 0.25418 0.28829 0.34774 0.35119 0.35124 0.35151 0.35155 0.35160 0.35162 0.35169 0.35430 0.35991 0.38600 0.40829 0.42351 0.42456 0.42469 0.42615 0.42727 0.42918 0.45594 0.45810 0.45853 0.46144 0.46346 0.46470 0.46477 0.46483 0.46523 0.46842 0.46936 0.47432 0.48039 0.49734 0.51346 0.51821 0.52453 0.54788 0.56504 0.59243 0.73775 0.81466 0.81478 0.81491</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.43970086D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00129065 0.00000093</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000085 0.00000059</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="204">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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="204">2.43817 2.43816 2.43861 2.43861 2.68807 2.65828 2.72441 2.54358 2.65535 2.57192 2.58580 2.59892 2.58588 2.58461 1.92334 1.92401 2.81103 2.81070 2.81079 2.68484 2.67202 2.67203 2.69729 2.68101 2.68103 2.66025 2.06736 2.66026 2.06735 2.66113 2.06858 2.66112 2.06859 2.66696 2.06493 2.66696 2.06493 2.66621 2.06512 2.66621 2.06512 2.06707 1.86051 2.22676 2.19591 1.82987 1.94747 2.06745 2.09765 2.07524 2.11029 2.16957 2.05681 2.05681 2.16861 2.05729 2.05729 1.95770 2.13363 2.19185 2.24159 1.83248 2.20911 2.08629 2.08629 2.11036 1.94421 2.30672 2.03226 2.09830 2.09834 2.08635 2.09105 2.08800 2.10404 2.09105 2.08800 2.10403 2.07579 2.07240 2.13500 2.10520 2.08689 2.09099 2.10521 2.08692 2.09096 2.06878 2.12777 2.08662 2.06878 2.12777 2.08662 2.07345 2.07345 2.13626 2.06815 2.12836 2.08666 2.06814 2.12836 2.08667 2.07494 2.07494 2.13330 2.23768 2.02628 2.01923 0.00023 -3.14146 -3.14139 0.00011 3.14152 -0.00023 -0.00005 3.14139 -1.58243 1.58242 1.55913 -1.55920 -0.00012 3.14157 -0.00003 -3.14156 3.14149 0.00009 -0.00011 -3.14149 3.14150 0.00001 0.00006 3.14145 -3.14150 -0.00002 0.00003 3.14151 0.00347 3.13844 -3.13804 -0.00307 0.00284 3.13964 -3.13946 -0.00265 -1.58441 1.57860 1.55707 -1.56311 0.00017 -3.14147 -3.14158 -0.00004 -3.12985 -0.00330 -0.01185 3.11471 3.12985 0.00322 0.01185 -3.11478 3.14151 0.00002 -0.00002 -3.14150 -3.12384 0.00226 -0.00352 3.12258 3.12383 -0.00226 0.00351 -3.12258 0.00297 3.13923 -3.12344 0.01282 -0.00297 -3.13922 3.12352 -0.01273 -0.00047 3.13706 -3.12654 0.01099 0.00049 -3.13701 3.12655 -0.01096 3.14069 0.00597 0.00429 -3.13043 -3.14069 -0.00597 -0.00430 3.13042 3.14129 0.00465 0.00366 -3.13298 -3.14130 -0.00466 -0.00369 3.13295</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="204">-0.00027 -0.00027 -0.00027 -0.00027 0.00023 0.00000 0.00003 -0.00009 0.00015 0.00006 0.00012 0.00009 0.00000 -0.00020 0.00003 0.00002 0.00032 0.00032 0.00015 0.00015 0.00009 0.00009 -0.00006 0.00008 0.00008 0.00005 0.00003 0.00005 0.00003 0.00009 0.00002 0.00009 0.00002 0.00000 0.00004 0.00001 0.00004 0.00000 0.00004 0.00000 0.00004 0.00002 0.00003 0.00000 -0.00003 0.00009 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00016 -0.00008 -0.00008 0.00014 -0.00007 -0.00007 -0.00005 -0.00004 0.00010 0.00004 0.00000 -0.00004 0.00002 0.00001 -0.00003 -0.00006 0.00003 0.00004 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00008 0.00001 0.00007 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00003 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 -0.00005 -0.00005 -0.00002 -0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="204">-0.00039 -0.00039 -0.00039 -0.00039 0.00047 -0.00008 0.00004 -0.00022 0.00026 0.00007 0.00019 0.00010 0.00001 -0.00053 0.00008 0.00005 0.00077 0.00075 0.00035 0.00036 0.00020 0.00019 -0.00020 0.00017 0.00017 0.00010 0.00010 0.00010 0.00010 0.00020 0.00005 0.00019 0.00006 0.00000 0.00011 0.00000 0.00011 -0.00002 0.00012 -0.00002 0.00012 0.00004 0.00009 0.00004 -0.00013 0.00018 -0.00011 -0.00007 -0.00014 -0.00010 0.00025 0.00059 -0.00030 -0.00030 0.00053 -0.00026 -0.00027 -0.00011 -0.00022 0.00033 0.00010 -0.00002 -0.00009 0.00007 0.00004 -0.00011 -0.00014 0.00005 0.00009 0.00003 0.00006 -0.00009 0.00005 0.00005 -0.00010 0.00004 0.00005 -0.00009 -0.00032 0.00003 0.00029 0.00002 0.00004 -0.00007 0.00003 0.00006 -0.00009 -0.00005 -0.00019 0.00024 -0.00004 -0.00020 0.00024 -0.00006 -0.00006 0.00011 -0.00002 -0.00018 0.00020 -0.00002 -0.00018 0.00021 -0.00004 -0.00004 0.00009 0.00015 -0.00030 0.00015 -0.00038 -0.00017 -0.00019 0.00003 0.00014 0.00042 -0.00005 0.00023 -0.00033 -0.00017 -0.00010 0.00006 0.00016 -0.00006 0.00012 0.00006 0.00018 -0.00015 0.00028 -0.00030 0.00020 -0.00001 -0.00021 0.00037 -0.00011 0.00010 -0.00009 0.00013 0.00085 0.00081 -0.00090 -0.00095 0.00090 0.00077 -0.00077 -0.00090 -0.00163 -0.00157 -0.00138 -0.00133 -0.00035 -0.00030 -0.00008 -0.00002 0.00027 -0.00005 0.00011 -0.00021 -0.00026 0.00002 -0.00010 0.00018 0.00017 -0.00004 0.00011 -0.00011 -0.00001 -0.00046 -0.00007 -0.00051 0.00000 0.00046 0.00005 0.00052 -0.00004 -0.00014 0.00028 0.00018 0.00003 0.00013 -0.00025 -0.00016 -0.00005 -0.00009 0.00040 0.00036 0.00008 0.00010 -0.00038 -0.00036 -0.00008 -0.00003 0.00002 0.00007 0.00009 0.00003 -0.00001 -0.00006 0.00006 0.00019 0.00010 0.00023 -0.00008 -0.00020 -0.00010 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="204">-0.00042 -0.00042 -0.00041 -0.00041 0.00053 -0.00002 0.00004 -0.00028 0.00031 0.00005 0.00026 0.00026 -0.00009 -0.00042 0.00005 0.00004 0.00114 0.00111 0.00030 0.00019 0.00015 0.00015 -0.00027 0.00013 0.00014 0.00007 0.00007 0.00007 0.00007 0.00016 0.00004 0.00015 0.00004 -0.00007 0.00008 -0.00007 0.00008 -0.00009 0.00008 -0.00009 0.00008 0.00004 0.00008 0.00001 -0.00010 0.00032 -0.00007 -0.00009 0.00001 -0.00015 0.00014 0.00065 -0.00033 -0.00033 0.00058 -0.00029 -0.00029 -0.00023 -0.00035 0.00058 0.00009 0.00005 -0.00014 -0.00002 -0.00006 0.00007 -0.00022 0.00001 0.00021 -0.00004 -0.00001 0.00004 -0.00003 -0.00007 0.00010 -0.00003 -0.00007 0.00010 -0.00037 -0.00003 0.00041 -0.00002 -0.00006 0.00008 -0.00002 -0.00005 0.00006 -0.00022 0.00012 0.00010 -0.00021 0.00011 0.00009 -0.00020 -0.00020 0.00041 -0.00019 0.00011 0.00007 -0.00019 0.00011 0.00008 -0.00018 -0.00018 0.00037 0.00013 -0.00027 0.00014 -0.00040 -0.00018 -0.00019 0.00003 0.00014 0.00044 -0.00006 0.00024 -0.00032 -0.00020 -0.00007 0.00005 0.00017 -0.00006 0.00012 0.00006 0.00020 -0.00015 0.00028 -0.00031 0.00020 -0.00001 -0.00021 0.00038 -0.00011 0.00011 -0.00009 0.00013 0.00124 0.00121 -0.00132 -0.00134 0.00050 0.00039 -0.00039 -0.00050 -0.00160 -0.00171 -0.00135 -0.00146 -0.00036 -0.00031 -0.00007 -0.00002 0.00021 -0.00003 0.00009 -0.00015 -0.00020 0.00000 -0.00008 0.00012 0.00017 -0.00005 0.00011 -0.00011 -0.00023 -0.00051 -0.00012 -0.00041 0.00022 0.00051 0.00011 0.00041 -0.00005 -0.00008 0.00019 0.00016 0.00004 0.00006 -0.00017 -0.00014 -0.00004 0.00000 0.00025 0.00028 0.00006 0.00002 -0.00024 -0.00028 -0.00001 0.00002 0.00001 0.00004 0.00002 -0.00001 0.00000 -0.00003 0.00010 0.00021 0.00007 0.00018 -0.00011 -0.00022 -0.00008 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="204">2.43775 2.43775 2.43820 2.43820 2.68860 2.65826 2.72445 2.54330 2.65567 2.57197 2.58606 2.59918 2.58580 2.58419 1.92339 1.92404 2.81217 2.81181 2.81109 2.68502 2.67218 2.67217 2.69703 2.68115 2.68117 2.66032 2.06742 2.66033 2.06742 2.66129 2.06862 2.66127 2.06863 2.66689 2.06501 2.66689 2.06501 2.66612 2.06521 2.66612 2.06520 2.06712 1.86060 2.22678 2.19581 1.83019 1.94741 2.06736 2.09766 2.07509 2.11043 2.17022 2.05648 2.05648 2.16919 2.05700 2.05700 1.95747 2.13329 2.19243 2.24168 1.83254 2.20897 2.08627 2.08623 2.11044 1.94399 2.30674 2.03246 2.09826 2.09833 2.08640 2.09103 2.08792 2.10413 2.09102 2.08793 2.10414 2.07542 2.07237 2.13540 2.10518 2.08683 2.09107 2.10519 2.08687 2.09102 2.06857 2.12789 2.08672 2.06857 2.12788 2.08672 2.07324 2.07325 2.13667 2.06797 2.12848 2.08674 2.06796 2.12847 2.08675 2.07476 2.07476 2.13366 2.23780 2.02601 2.01937 -0.00016 3.14155 -3.14158 0.00014 -3.14152 0.00020 -0.00010 -3.14156 -1.58275 1.58222 1.55906 -1.55916 0.00005 3.14151 0.00009 -3.14150 -3.14150 -0.00006 0.00017 3.14139 -3.14149 0.00000 -0.00015 -3.14136 3.14158 0.00010 -0.00006 -3.14155 0.00470 3.13965 -3.13936 -0.00442 0.00333 3.14003 -3.13985 -0.00315 -1.58601 1.57689 1.55572 -1.56457 -0.00019 3.14141 3.14154 -0.00006 -3.12964 -0.00333 -0.01176 3.11455 3.12965 0.00322 0.01177 -3.11466 -3.14150 -0.00002 0.00009 3.14157 -3.12407 0.00175 -0.00364 3.12217 3.12405 -0.00175 0.00362 -3.12217 0.00291 3.13915 -3.12326 0.01298 -0.00293 -3.13916 3.12336 -0.01287 -0.00050 3.13706 -3.12628 0.01128 0.00055 -3.13699 3.12630 -0.01124 3.14067 0.00598 0.00430 -3.13039 -3.14066 -0.00597 -0.00431 3.13039 3.14139 0.00486 0.00373 -3.13280 -3.14141 -0.00488 -0.00377 3.13275</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">0.000324 0.000067 0.007133 0.001291</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.331721e-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="42">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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 13 14 14 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 25 25 26 26 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">10 10 11 11 12 13 14 12 15 13 28 19 28 19 38 39 24 27 16 15 17 18 19 20 21 22 29 23 30 25 31 26 32 24 33 24 34 27 35 27 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.2902 1.2902 1.2905 1.2905 1.4225 1.4067 1.4417 1.346 1.4052 1.361 1.3683 1.3753 1.3684 1.3677 1.0178 1.0181 1.4875 1.4874 1.4874 1.4208 1.414 1.414 1.4273 1.4187 1.4187 1.4077 1.094 1.4077 1.094 1.4082 1.0946 1.4082 1.0947 1.4113 1.0927 1.4113 1.0927 1.4109 1.0928 1.4109 1.0928 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">12 12 13 12 13 19 19 19 38 1 1 2 3 3 4 5 5 6 5 5 7 5 5 17 6 6 13 12 12 20 14 14 22 14 14 23 8 8 9 16 16 25 16 16 26 17 17 24 18 18 24 10 10 22 20 20 27 21 21 27 11 11 25 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">5 5 5 6 7 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">13 14 14 15 28 28 38 39 39 2 24 24 4 27 27 6 16 16 7 15 15 17 18 18 13 19 19 20 21 21 22 29 29 23 30 30 9 15 15 25 31 31 26 32 32 24 33 33 24 34 34 22 23 23 27 35 35 27 36 36 25 26 26 8 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">106.5995 127.584 125.8164 104.8441 111.5821 118.4561 120.1867 118.9027 120.9106 124.3073 117.8463 117.8464 124.2521 117.874 117.8739 112.1679 122.2482 125.5839 128.4336 104.9937 126.5727 119.5357 119.5357 120.9149 111.3948 132.1654 116.4397 120.2235 120.2259 119.5393 119.8085 119.6334 120.5523 119.8085 119.6337 120.5522 118.934 118.7398 122.3263 120.619 119.57 119.8051 120.6196 119.5716 119.8029 118.5324 121.9124 119.5545 118.5324 121.9123 119.5547 118.7998 118.8001 122.3989 118.4964 121.9463 119.5569 118.4959 121.9461 119.5576 118.8852 118.8853 122.2289 128.2095 116.0971 115.6934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">13 13 14 14 12 12 14 14 12 12 13 13 15 15 12 12 28 28 13 13 28 28 19 19 38 38 39 39 1 1 2 2 3 3 4 4 5 5 6 6 5 5 7 7 5 5 18 18 5 5 17 17 6 6 13 13 12 12 21 21 12 12 20 20 14 14 29 29 14 14 30 30 16 16 31 31 16 16 32 32 17 17 33 33 18 18 34 34 20 20 35 35 21 21 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">12 12 12 12 13 13 13 13 14 14 14 14 12 12 15 15 13 13 28 28 19 19 28 28 19 19 19 19 24 24 24 24 27 27 27 27 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">6 16 6 16 7 15 7 15 17 18 17 18 5 16 13 19 5 15 8 37 9 15 7 37 8 15 8 15 22 23 22 23 25 26 25 26 20 21 20 21 6 19 6 19 22 29 22 29 23 30 23 30 8 9 8 9 25 31 25 31 26 32 26 32 24 33 24 33 24 34 24 34 27 35 27 35 27 36 27 36 10 23 10 23 10 22 10 22 11 26 11 26 11 25 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">0.0134 180.0077 -179.9882 0.0061 -180.0042 -0.0134 -0.0026 -180.0119 -90.6665 90.666 89.3316 -89.3359 -0.007 179.9989 -0.0019 -179.9983 -180.0059 0.0052 -0.006 180.0059 -180.0056 0.0004 0.0035 -180.0083 180.0053 -0.0009 0.0017 -180.0045 0.1986 179.8191 -179.7966 -0.176 0.1626 179.8883 -179.8776 -0.1519 -90.7801 90.4469 89.2135 -89.5595 0.0099 180.0069 180.0009 -0.0021 -179.3274 -0.1892 -0.6788 178.4595 179.3274 0.1847 0.6788 -178.4639 -180.0048 0.0014 -0.001 180.0052 -178.983 0.1295 -0.2016 178.9109 178.9824 -0.1294 0.201 -178.9108 0.17 179.8648 -178.9602 0.7346 -0.17 -179.864 178.9647 -0.7293 -0.0268 179.7403 -179.1373 0.6299 0.0281 -179.7377 179.1378 -0.628 179.948 0.3418 0.2458 -179.3604 -179.948 -0.3418 -0.2466 179.3596 179.9825 0.2664 0.2096 -179.5065 -179.9831 -0.267 -0.2116</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.0633"
                                 y3="-5.1769"
                                 z3="1.0984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.0624"
                                 y3="-5.1783"
                                 z3="-1.0968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.1657"
                                 y3="2.8009"
                                 z3="-1.0973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.1659"
                                 y3="2.7984"
                                 z3="1.0979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.3624"
                                 y3="-0.0087"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="1.8941" y3="2.1562" z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.5870"
                                 y3="-0.9843"
                                 z3="-0.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="5.3119" y3="0.7423" z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.7917" y3="3.0780" z3="0.0030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.7264"
                                 y3="-4.6709"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-4.5757"
                                 y3="2.6528"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.9081"
                                 y3="1.2835"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.7272"
                                 y3="0.0454"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.5915"
                                 y3="-1.1724"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.0367"
                                 y3="1.3961"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.4962"
                                 y3="1.6343"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.2137"
                                 y3="-1.7427"
                                 z3="1.2073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.2135"
                                 y3="-1.7436"
                                 z3="-1.2087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.3868"
                                 y3="1.7321"
                                 z3="0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.1678"
                                 y3="1.8036"
                                 z3="-1.2083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.1681"
                                 y3="1.8006"
                                 z3="1.2077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.5561"
                                 y3="-2.9060"
                                 z3="1.2079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.5565"
                                 y3="-2.9067"
                                 z3="-1.2082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.9412"
                                 y3="-3.4880"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.5210"
                                 y3="2.1418"
                                 z3="-1.2081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.5215"
                                 y3="2.1385"
                                 z3="1.2078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.1979"
                                 y3="2.3094"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.8612"
                                 y3="-0.5355"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.5074"
                                 y3="-1.2986"
                                 z3="2.1550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.5071"
                                 y3="-1.3001"
                                 z3="-2.1567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.6531"
                                 y3="1.6761"
                                 z3="-2.1576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.6537"
                                 y3="1.6708"
                                 z3="2.1568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.8378"
                                 y3="-3.3305"
                                 z3="2.1681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.8384"
                                 y3="-3.3318"
                                 z3="-2.1680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.0156"
                                 y3="2.2663"
                                 z3="-2.1681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.0164"
                                 y3="2.2605"
                                 z3="2.1680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.6290"
                                 y3="-1.3019"
                                 z3="-0.0018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.1033"
                                 y3="3.8185"
                                 z3="0.0035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.7787"
                                 y3="3.2966"
                                 z3="0.0032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a36" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 11 N 7 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">366.2263999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H11N7O4/c18-15-14-17(20-9-19-15)22(11-5-7-13(8-6-11)24(27)28)16(21-14)10-1-3-12(4-2-10)23(25)26/h1-9H,18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,25,26,17,18,22,23,28,16,14,27,24,15,19,12,13,9,8,7,6,5,11,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,25.1,26.1,27.1,28.1/rA:39O1O1O1O1NN2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s1s2;s3s4;s5s6;s5s7;s5;s6s13;s12;s14;s14;s8s9s15;s16;s16;s17;s18;s10s22s23;s20;s21;s11s25s26;s7s8;s17;s18;s20;s21;s22;s23;s25;s26;s28;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.195201 0.000000 8.836927 8.561431 0.000000 8.557543 8.836072 2.195201 0.000000 6.297121 6.297258 7.191139 7.190649 0.000000 8.404819 8.405512 7.173657 7.173599 2.229237 0.000000 7.121346 7.120747 9.598868 9.598477 2.429124 3.567724 0.000000 9.520334 9.520346 10.734161 10.733918 4.020268 3.698712 2.440580 0.000000 10.785838 10.786785 10.021839 10.021516 4.613874 3.040692 4.237169 2.392929 0.000000 1.254871 1.254846 8.298311 8.296064 5.592566 7.727698 6.467089 8.879212 10.125763 0.000000 8.295927 8.297362 1.254807 1.254783 6.507274 6.488831 8.936340 10.070484 9.377046 7.858441 0.000000 7.195416 7.195844 6.355791 6.355731 1.369733 1.316739 3.509904 4.436931 4.278153 6.511180 5.652172 0.000000 7.171409 7.171399 8.431690 8.431295 1.365872 2.269258 1.341469 2.677003 3.668629 6.486759 7.754411 2.200458 0.000000 4.928759 4.928610 7.080561 7.079724 1.395881 3.574402 3.001400 5.093943 5.975583 4.196685 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1767318 0.1361108 0.0833567</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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                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  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="302">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="302">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  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  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="302">1.13268 0.85887 0.98671 0.92144 1.10798 1.19821 1.01164 0.36550 0.37473 0.23426 1.13268 0.85887 0.98671 0.92144 1.10819 1.19775 1.01191 0.36560 0.37447 0.23439 1.13268 0.85888 0.98642 0.92205 1.25540 1.05117 1.01177 0.38069 0.36048 0.23432 1.13268 0.85888 0.98642 0.92205 1.25534 1.05139 1.01163 0.38065 0.36059 0.23422 1.15904 0.83093 0.82414 0.72175 1.00421 1.00201 1.15373 0.08516 0.06430 0.43805 1.15970 0.83032 0.88232 0.73940 0.91298 1.14705 0.89193 -0.10882 0.27298 0.28194 1.15971 0.83031 0.88657 0.73066 0.93658 1.12315 0.89095 -0.10353 0.25048 0.29123 1.15968 0.83041 0.88402 0.71372 1.13832 0.92766 0.89219 0.26670 -0.10453 0.30715 1.15907 0.83136 0.81951 0.74560 0.99931 0.95281 1.19386 0.19324 0.19015 0.53806 1.15951 0.83050 0.89755 0.58336 0.99689 1.01425 0.96270 0.26529 0.21227 0.04711 1.15952 0.83050 0.89788 0.58209 1.02609 0.98499 0.96224 0.17943 0.29799 0.04549 1.17423 0.81387 0.77192 0.31310 0.95273 0.81698 0.85130 -0.06284 0.12997 0.25356 1.17418 0.81388 0.76999 0.23310 0.84332 0.94930 0.85084 -0.05138 0.15302 0.20777 1.17428 0.81394 0.76822 0.31044 0.82315 0.82708 0.96691 0.09259 -0.04892 -0.24732 1.17409 0.81393 0.75684 0.30003 0.91554 0.89843 0.88696 -0.09636 0.15779 0.22734 1.17426 0.81374 0.76155 0.39931 0.91281 0.78978 0.94397 -0.09187 0.18014 -0.27683 1.17435 0.81396 0.75537 0.54424 0.81320 0.88107 0.94351 0.17429 0.10595 0.13388 1.17434 0.81396 0.75536 0.54431 0.81323 0.88106 0.94359 0.17417 0.10587 0.13410 1.17438 0.81397 0.77343 0.29009 0.92925 0.85656 0.77612 0.18436 -0.06208 0.17680 1.17435 0.81392 0.75397 0.56140 0.92028 0.76738 0.94567 0.06906 0.21660 0.14946 1.17435 0.81392 0.75397 0.56142 0.92025 0.76741 0.94566 0.06900 0.21675 0.14934 1.17435 0.81400 0.75617 0.55918 0.79956 0.87666 0.95436 0.17453 0.13620 0.12002 1.17435 0.81400 0.75618 0.55907 0.79959 0.87670 0.95434 0.17446 0.13633 0.11987 1.17429 0.81395 0.77149 0.31072 0.83683 0.81789 0.96948 0.12591 0.01883 -0.24082 1.17435 0.81400 0.75587 0.54855 0.92871 0.74997 0.95229 0.11275 0.19771 0.12685 1.17435 0.81400 0.75587 0.54855 0.92871 0.74992 0.95233 0.11280 0.19766 0.12686 1.17429 0.81395 0.77038 0.31305 0.80570 0.84810 0.97030 -0.04790 0.19874 -0.22407 1.17441 0.81417 0.78286 0.47263 0.91256 0.91112 0.75492 0.19955 0.19099 0.20709 0.51447 0.22413 0.51446 0.22415 0.51633 0.22658 0.51635 0.22661 0.50931 0.19469 0.50934 0.19465 0.50987 0.19552 0.50985 0.19554 0.52005 0.22523 0.49017 0.16794 0.49087 0.17810</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.7799 3.6082 -0.0003</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9889</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-199.4087 -184.9771 -147.8915</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.0561 0.0213 0.0073</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-21.9829 -7.5514 29.5343 11.0561 0.0213 0.0073</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">187.4695 196.3998 -0.0470 173.4074 -5.1283 0.0343 -3.2264 -1.0215 0.0041 0.0370</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9837.0302 -7235.0652 -712.0609 824.3071 0.4611 -159.9772 0.2306 -0.0579 -0.0832 -2631.7744 -1656.3738 -1232.6175 0.4596 0.3744 -35.7843</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.061264"
                                 y3="-5.30678"
                                 z3="1.140959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.060654"
                                 y3="-5.307183"
                                 z3="-1.140676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.279201"
                                 y3="2.88119"
                                 z3="-1.140818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.280735"
                                 y3="2.875199"
                                 z3="1.140646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.375531"
                                 y3="-0.006978"
                                 z3="0.000144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.927382"
                                 y3="2.2236"
                                 z3="-0.000204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.670171"
                                 y3="-0.97956"
                                 z3="0.000589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="5.40788"
                                 y3="0.764452"
                                 z3="0.000233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.912516"
                                 y3="3.07459"
                                 z3="-0.000313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.73428"
                                 y3="-4.800537"
                                 z3="0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-4.694944"
                                 y3="2.730726"
                                 z3="-0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.913453"
                                 y3="1.338345"
                                 z3="0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.781043"
                                 y3="0.050862"
                                 z3="0.00033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.580647"
                                 y3="-1.209745"
                                 z3="0.000139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.091869"
                                 y3="1.437199"
                                 z3="-0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.534106"
                                 y3="1.680322"
                                 z3="-0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.208136"
                                 y3="-1.799073"
                                 z3="1.230281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.208395"
                                 y3="-1.799235"
                                 z3="-1.230006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.477998"
                                 y3="1.777732"
                                 z3="-0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.225278"
                                 y3="1.860633"
                                 z3="-1.225836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.226993"
                                 y3="1.853961"
                                 z3="1.225752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.555952"
                                 y3="-2.981387"
                                 z3="1.236857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.555694"
                                 y3="-2.981553"
                                 z3="-1.236585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.927852"
                                 y3="-3.550565"
                                 z3="0.000134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.590596"
                                 y3="2.205416"
                                 z3="-1.235406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.592315"
                                 y3="2.198705"
                                 z3="1.235308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.25294"
                                 y3="2.366219"
                                 z3="-0.000064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.962343"
                                 y3="-0.529374"
                                 z3="0.000577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.5289"
                                 y3="-1.33901"
                                 z3="2.16958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.529293"
                                 y3="-1.339258"
                                 z3="-2.1693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.686824"
                                 y3="1.744354"
                                 z3="-2.171772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.689881"
                                 y3="1.73254"
                                 z3="2.17181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.860833"
                                 y3="-3.466947"
                                 z3="2.167073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.860368"
                                 y3="-3.467242"
                                 z3="-2.166802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.143039"
                                 y3="2.353641"
                                 z3="-2.166579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.146035"
                                 y3="2.341899"
                                 z3="2.166509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.739919"
                                 y3="-1.298712"
                                 z3="0.000677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.240914"
                                 y3="3.839337"
                                 z3="-0.000467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.913997"
                                 y3="3.258018"
                                 z3="-0.00027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a36" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 11 N 7 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">366.2263999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H11N7O4/c18-15-14-17(20-9-19-15)22(11-5-7-13(8-6-11)24(27)28)16(21-14)10-1-3-12(4-2-10)23(25)26/h1-9H,18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,25,26,17,18,22,23,28,16,14,27,24,15,19,12,13,9,8,7,6,5,11,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,25.1,26.1,27.1,28.1/rA:39O1O1O1O1NN2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s1s2;s3s4;s5s6;s5s7;s5;s6s13;s12;s14;s14;s8s9s15;s16;s16;s17;s18;s10s22s23;s20;s21;s11s25s26;s7s8;s17;s18;s20;s21;s22;s23;s25;s26;s28;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.281635 0.000000 9.088700 8.798210 0.000000 8.792597 9.084312 2.281473 0.000000 6.418794 6.418802 7.343621 7.342587 0.000000 8.597567 8.597546 7.325863 7.326874 2.297829 0.000000 7.271493 7.271393 9.813229 9.812116 2.492245 3.646580 0.000000 9.692740 9.692545 10.954281 10.954555 4.105477 3.773987 2.461953 0.000000 10.962822 10.962648 10.257156 10.258846 4.691090 3.104063 4.240231 2.362652 0.000000 1.290222 1.290220 8.536813 8.532000 5.713942 7.921254 6.618758 9.054256 10.305219 0.000000 8.534619 8.535129 1.290458 1.290457 6.659256 6.641715 9.151031 10.292389 9.613611 8.092308 0.000000 7.369423 7.369498 6.483117 6.483128 1.422466 1.346005 3.601691 4.530919 4.359708 6.685534 5.778653 0.000000 7.311176 7.311127 8.618614 8.617973 1.406701 2.334422 1.360999 2.722036 3.699474 6.627535 7.941791 2.268370 0.000000 5.006681 5.006689 7.237082 7.234869 1.441696 3.688028 3.098086 5.215326 6.092669 4.272315 6.584768 2.569732 2.535916 0.000000 8.563754 8.563659 8.570958 8.571434 2.243092 1.405153 2.484987 2.411741 2.448634 7.886765 7.893520 2.180658 1.420754 3.648636 0.000000 7.242492 7.242694 5.025871 5.025873 2.548273 2.520728 4.975029 6.012155 5.622248 6.591051 4.291378 1.487405 3.693961 3.097606 3.634116 0.000000 4.178775 4.803716 7.591960 7.210033 2.467317 4.544425 3.764230 5.926382 6.884631 3.780876 6.787714 3.443029 3.399248 1.413974 4.505889 3.764415 0.000000 4.803716 4.178787 7.213048 7.589525 2.467318 4.544285 3.764322 5.926265 6.884408 3.780880 6.787931 3.443027 3.399280 1.413975 4.505748 3.764496 2.460287 0.000000 9.708462 9.708293 9.885436 9.886283 3.579175 2.589294 2.873195 1.375288 1.367716 9.047985 9.222313 3.591524 2.421103 4.910638 1.427347 5.013050 5.704302 5.704114 0.000000 7.594234 7.216834 4.181274 4.803781 3.428587 3.401939 5.791048 6.834006 6.375588 6.792148 3.781285 2.519848 4.563920 3.767174 4.507733 1.418730 4.634721 3.930658 5.834099 0.000000 7.209675 7.587949 4.803774 4.181267 3.426127 3.404362 5.788962 6.834505 6.378616 6.785412 3.781277 2.519887 4.562585 3.762445 4.508747 1.418739 3.924829 4.630004 5.835702 2.451598 0.000000 2.771753 3.650496 7.895076 7.525452 3.755954 5.898233 4.836918 7.150373 8.252853 2.495444 7.161669 4.727477 4.675368 2.441320 5.861773 4.823062 1.407743 2.840267 7.037037 5.473391 4.881702 0.000000 3.650498 2.771761 7.529439 7.891691 3.755958 5.898128 4.836993 7.150278 8.252669 2.495447 7.161876 4.727478 4.675394 2.441323 5.861667 4.823129 2.840268 1.407746 7.036887 4.888274 5.467718 2.473441 0.000000 2.381259 2.381260 7.848789 7.844667 4.226414 6.441532 5.268005 7.665563 8.831907 1.487534 7.324316 5.224159 5.169736 2.784781 6.405930 5.245685 2.423108 2.423109 7.590386 5.556305 5.549822 1.411296 1.411294 0.000000 7.896859 7.531863 2.773845 3.651175 4.706532 4.683821 7.132248 8.220632 7.653601 7.165419 2.496049 3.815286 5.918079 4.821482 5.865724 2.455808 5.472518 4.885859 7.188461 1.408212 2.835530 6.095472 5.571847 6.117401 0.000000 7.524840 7.890901 3.651181 2.773844 4.704729 4.685592 7.130542 8.221046 7.656136 7.158998 2.496052 3.815312 5.917041 4.817765 5.866506 2.455818 4.881064 5.468571 7.189766 2.835544 1.408205 5.565979 6.090414 6.111480 2.470724 0.000000 7.848372 7.848799 2.381648 2.381645 5.201424 5.182285 7.689194 8.807693 8.196125 7.325894 1.487360 4.291312 6.462958 5.242510 6.412463 2.804018 5.553599 5.553793 7.753304 2.422715 2.422704 6.115604 6.115782 6.357230 1.410896 1.410897 0.000000 8.570597 8.570438 10.854674 10.854102 3.624654 4.097542 1.368348 1.368389 3.604309 7.942770 10.192715 4.458911 2.257154 4.434203 2.714053 5.923994 5.072158 5.072169 2.357399 6.745582 6.744570 6.163792 6.163803 6.619817 8.127338 8.126489 8.710645 0.000000 4.848733 5.780138 7.905875 7.250526 2.682825 4.399535 3.834229 5.738908 6.588201 4.670186 6.968408 3.467446 3.421920 2.173905 4.356990 3.866991 1.093997 3.445536 5.478768 4.984346 3.764178 2.178137 3.933987 3.423390 5.821352 4.809394 5.721748 5.001550 0.000000 5.780140 4.848744 7.253176 7.904038 2.682830 4.399271 3.834438 5.738735 6.587807 4.670190 6.968711 3.467421 3.422004 2.173908 4.356746 3.867085 3.445537 1.093996 5.478449 3.769343 4.980719 3.933986 2.178138 3.423389 4.813583 5.818330 5.722013 5.001621 4.338880 0.000000 7.910863 7.257737 4.842024 5.775374 3.469538 3.432121 5.578733 6.543945 6.151208 6.974952 4.664140 2.728063 4.428548 3.879482 4.369133 2.178031 4.993075 3.774304 5.602922 1.094645 3.441942 5.828250 4.819333 5.728127 2.171108 3.930079 3.418769 6.465448 5.461909 3.314756 0.000000 7.245369 7.899955 5.775358 4.841995 3.465254 3.436400 5.574920 6.544893 6.156790 6.963335 4.664119 2.728153 4.426135 3.871362 4.371012 2.178060 3.763669 4.985247 5.605902 3.441955 1.094650 4.807617 5.818749 5.716993 3.930070 2.171083 3.418751 6.463601 3.304520 5.455966 4.343599 0.000000 2.424650 3.970799 8.412073 7.798199 4.654922 6.697280 5.604529 7.867445 8.990041 2.690164 7.603164 5.561935 5.507542 3.445059 6.661144 5.594420 2.191365 3.932513 7.791428 6.326750 5.415924 1.092714 3.451609 2.169587 6.837006 5.997152 6.666670 6.872585 2.541551 5.026295 6.783326 5.202299 0.000000 3.970809 2.424665 7.802648 8.408651 4.654925 6.697117 5.604634 7.867287 8.989741 2.690172 7.603517 5.561937 5.507576 3.445062 6.660977 5.594524 3.932514 2.191367 7.791186 5.422622 6.321317 3.451611 1.092714 2.169587 6.003352 6.832053 6.666965 6.872595 5.026296 2.541551 5.214488 6.774242 4.333875 0.000000 8.413803 7.804630 2.427691 3.972343 5.539376 5.515366 7.888389 8.963192 8.372840 7.606676 2.691528 4.709567 6.715135 5.590906 6.663923 3.457421 6.325668 5.418087 7.943902 2.192227 3.927953 6.836586 6.001961 6.667934 1.092816 3.449657 2.169337 8.871615 6.776509 5.208026 2.530662 5.022486 7.607118 6.252461 0.000000 7.792995 8.403808 3.972360 2.427705 5.536689 5.517988 7.885680 8.963846 8.376884 7.596092 2.691544 4.709598 6.713526 5.585293 6.665119 3.457429 5.410604 6.319613 7.945960 3.927967 2.192220 5.992508 6.828620 6.658427 3.449661 1.092815 2.169345 8.870245 5.201369 6.771867 5.022495 2.530620 6.242182 7.599209 4.333104 0.000000 8.844394 8.844177 11.840422 11.839589 4.551533 5.190580 2.094210 2.089712 4.450884 8.253874 11.185827 5.499895 3.252122 5.160038 3.807542 6.945360 5.688840 5.688836 3.325200 7.745951 7.744548 6.633063 6.633061 7.037755 9.121639 9.120436 9.710985 1.093849 5.644509 5.644561 7.435240 7.432673 7.277667 7.277656 9.845995 9.844036 0.000000 11.165651 11.165513 9.635924 9.638128 4.796307 2.821885 4.852579 3.288880 1.017785 10.504779 9.004364 4.162567 4.060021 6.236248 2.662813 5.240435 7.040576 7.040346 2.075193 5.941049 5.945026 8.429897 8.429708 9.018137 7.131921 7.135253 7.637272 4.427878 6.730782 6.730365 5.778072 5.785336 9.171033 9.170725 7.837225 7.842520 5.352249 0.000000 11.758527 11.758327 11.257465 11.259230 5.590874 4.118631 4.794979 2.544411 1.018140 11.110196 10.622036 5.356359 4.483442 6.957408 3.358540 6.638309 7.723035 7.722820 2.062362 7.377259 7.380260 9.073086 9.072905 9.652341 8.658039 8.660608 9.210214 3.905123 7.405416 7.405044 7.111781 7.117317 9.788813 9.788514 9.356318 9.360468 4.560054 1.771197 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1682905 0.1305454 0.0797063</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= 279 282 282 282 282 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 18145 NPrTT= 95887 LenC2= 14636 LenP2D= 45661.</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= 302 RedAO= T EigKep= 5.08D-04 NBF= 302</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302</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= 279 279 279 282 282 MxSgAt= 39 MxSgA2= 39.</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">-1336.13291106346</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.11165233026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.021258733198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.06054558019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">11.051106750066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.05993429664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000611283549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.85209317813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">79.207841118518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1264.54264690313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-18.690553725008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1298.69357369579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-34.150926792660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.91454408216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-32.220970386361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.53113525933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.616591177175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.47388067398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.942745414649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.41254231110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.061338362884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.99257896432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.419963346777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.67668162818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.684102663865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.71607976375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039398135562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.72474006932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008660305572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.72594232777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001202258449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.72607016915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127841378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.72615632473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086155587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.72615405784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002266894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.72620383282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049774983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.72621359706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009764233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.72621409639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000499332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.72621419347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.72621430726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.72621431152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.72621431227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.72621431232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.72621431229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-1336.72621431</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">28</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.332993208421e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.979500063158e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.879817560614e+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">IVT=      295864 IEndB=      295864 NGot=   939524096 MDV=   939336379</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939336379 LenY=   939244734</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">Fock matrices will be formed incrementally for  20 cycles.</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">1.88057031e+00 1.41957520e+00 -1.21986105e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009580796 -0.014309837 0.047695279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009561478 -0.014391306 -0.047708023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017092454 0.004330626 -0.047814032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017128771 0.004226251 0.047842004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004673705 -0.010051208 -0.000162736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004458862 0.036850679 0.000020735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002012867 -0.013667504 0.000006298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012164356 0.003865528 0.000038353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005061688 -0.031275295 -0.000044093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004000945 -0.006441985 0.000012614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006638410 0.001603034 -0.000011724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012157859 0.014606993 0.000097139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008544130 -0.019108797 0.000045934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004687899 -0.005327780 0.000138773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003395065 0.011633985 -0.000050957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002232111 -0.003729864 -0.000055234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003609769 -0.005121700 0.011642371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003562660 -0.005005958 -0.011679522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024179875 0.048634335 0.000037979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006125431 0.000851902 -0.009128914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006242185 0.000819757 0.009094920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000095969 0.000206819 0.018726225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000095653 0.000132361 -0.018686856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015470656 0.023474234 -0.000021475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000347882 0.000499110 -0.019452405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000235924 0.000461294 0.019553606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027025132 -0.006782359 -0.000070355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014122141 -0.012433134 -0.000014001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002988954 0.003001739 0.002878035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002976824 0.002985052 -0.002901583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003631692 -0.000215260 -0.003193988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003635288 -0.000223350 0.003225178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003904178 -0.006084213 0.000674671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003924333 -0.006106322 -0.000707020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007209506 0.001908983 -0.000652539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007205414 0.001899572 0.000636562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005312104 -0.004331331 -0.000013201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005673212 0.002663829 0.000002086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006282820 -0.000048879 -0.000000103</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048634335</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013615357</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">-1336.75676151046</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75855609940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001794588938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75844504722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000111052179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75860587341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000160826188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75860489954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000973866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75824332522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000361574317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75817673850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000066586729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75825025454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073516043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75825042100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000166459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75825112282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000701824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75825120222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75825120389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75825120613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75825120621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75825120629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</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">-1336.75825121</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.330899072654e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.877209273061e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.830263076972e+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">IVT=      295864 IEndB=      295864 NGot=   939524096 MDV=   939336379</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939336379 LenY=   939244734</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">Fock matrices will be formed incrementally for  20 cycles.</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="302">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302</array>
                     <array dataType="xsd:string" dictRef="x:label" size="302">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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="302">-18.816371 -18.816362 -18.815298 -18.815288 -14.227044 -14.225803 -14.096864 -14.040941 -14.030157 -14.018108 -14.012594 -10.012929 -10.007575 -10.002727 -9.998472 -9.997612 -9.996200 -9.976800 -9.972461 -9.961678 -9.961653 -9.960564 -9.960548 -9.958301 -9.958277 -9.958038 -9.957098 -9.957081 -1.125926 -1.124661 -0.983173 -0.970922 -0.969610 -0.921979 -0.881972 -0.864364 -0.839708 -0.832006 -0.810322 -0.773012 -0.758688 -0.733353 -0.728375 -0.723170 -0.677193 -0.672477 -0.619217 -0.612915 -0.608505 -0.600885 -0.592283 -0.567067 -0.553518 -0.542382 -0.528190 -0.514291 -0.507949 -0.493312 -0.484554 -0.484425 -0.483352 -0.479501 -0.473331 -0.458602 -0.450395 -0.445523 -0.442271 -0.439251 -0.436800 -0.429954 -0.425515 -0.423613 -0.403670 -0.397081 -0.380414 -0.377299 -0.374360 -0.371808 -0.357913 -0.351990 -0.336751 -0.290446 -0.286668 -0.284795 -0.281242 -0.279106 -0.278399 -0.274539 -0.273358 -0.271983 -0.270873 -0.260711 -0.253673 -0.252650 -0.250428 -0.218300 -0.216298 -0.155820 -0.154352 -0.092943 -0.081932 -0.081099 -0.075482 -0.071940 -0.055725 -0.031287 0.028669 0.036841 0.046898 0.048011 0.052103 0.066886 0.077286 0.082593 0.082770 0.094330 0.096009 0.109016 0.115406 0.119986 0.121445 0.126523 0.130050 0.132390 0.139741 0.140995 0.141892 0.160862 0.161609 0.171000 0.173102 0.177152 0.185039 0.189773 0.196468 0.200802 0.211104 0.213818 0.222257 0.228462 0.229720 0.238657 0.246139 0.246376 0.257090 0.259002 0.269558 0.271036 0.278951 0.279460 0.290047 0.296950 0.298148 0.299233 0.302573 0.309684 0.312102 0.315425 0.319324 0.322780 0.324595 0.325502 0.333355 0.336560 0.345096 0.347875 0.362073 0.368417 0.370768 0.372066 0.374854 0.377644 0.381723 0.387134 0.392261 0.397767 0.409414 0.410847 0.418237 0.419874 0.422066 0.440170 0.447922 0.461833 0.463624 0.465944 0.485002 0.495906 0.497377 0.503652 0.516753 0.522786 0.523598 0.527709 0.542482 0.542835 0.546375 0.550092 0.557641 0.572883 0.578051 0.584140 0.589815 0.591435 0.598636 0.605712 0.622076 0.623459 0.639403 0.645924 0.651063 0.651783 0.662578 0.666220 0.668163 0.670701 0.679070 0.679815 0.697603 0.699160 0.711708 0.719154 0.723169 0.750852 0.781878 0.797176 0.801989 0.809846 0.817016 0.824237 0.848092 0.850574 0.866707 0.868474 0.884656 0.891462 0.895751 0.899953 0.911170 0.923845 0.967896 0.972965 0.985818 1.002225 1.004173 1.018018 1.029401 1.035131 1.039867 1.052108 1.085068 1.115306 1.135262 1.161023 1.169287 1.179561 1.186207 1.206661 1.221931 1.321133 1.328656 1.347026 1.347830 1.360636 1.403945 1.433350 1.456359 1.472309 1.482536 1.525016 1.533197 1.559449 1.723899 1.734240 22.229909 22.290091 22.376021 22.466642 22.484686 22.500435 22.526200 22.533957 22.548991 22.563137 22.584747 22.631736 22.661552 22.666612 22.689617 22.720328 22.740822 31.325574 31.330702 31.433797 31.496496 31.513329 31.533720 31.545945 41.433737 41.434406 41.536813 41.541292</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="302">29.115848 29.117610 29.115889 29.117640 22.046731 22.046770 22.043959 22.045815 22.046656 22.046014 22.046246 15.955915 15.954106 15.956094 15.954681 15.952597 15.954643 15.956316 15.953500 15.952777 15.955407 15.953404 15.955007 15.952739 15.955237 15.950970 15.953972 15.954524 2.499493 2.499367 1.784027 2.819372 2.819725 1.840824 1.938656 1.871580 1.571309 1.766631 2.106746 1.790108 1.926012 1.638039 1.637047 1.880539 1.994917 1.901813 1.948817 1.742873 1.487871 1.502356 2.029735 1.822507 1.453794 1.362400 1.508957 1.979500 2.339022 1.900957 1.708132 1.547194 1.708725 1.733465 1.808258 1.782328 2.218412 1.349042 2.162245 1.369978 1.597770 1.288565 1.275105 1.200703 1.527257 1.608830 1.488543 1.363246 1.273319 1.151663 1.393836 1.393424 1.377061 1.556920 1.919411 2.161834 1.377056 1.747530 1.687188 1.810476 1.452995 2.389537 2.388064 1.602284 2.572027 2.552214 1.921486 1.911969 1.695381 2.424993 2.436919 1.380446 1.783370 1.534862 1.890029 1.923947 1.906386 2.042122 1.988073 2.368668 1.574370 1.891367 1.993690 2.359465 1.998459 2.245414 1.531400 1.304079 1.369544 1.989689 1.658720 1.957587 1.274566 1.405652 1.808617 1.876826 2.282324 2.146422 1.788248 1.857167 1.086197 1.676336 1.983915 2.041182 2.274732 1.864731 1.880749 2.125058 2.039893 1.524987 2.002372 1.270061 1.459748 1.752151 1.282211 1.592452 1.736044 1.836569 1.612760 1.353021 1.507856 1.249706 1.687496 1.933124 1.769884 1.947880 1.516810 1.508635 1.406241 2.060652 1.534427 1.837176 1.654580 1.970163 2.244441 1.581618 1.469391 1.876958 2.548628 1.845104 2.268015 1.863791 2.601054 2.360906 1.843707 2.153896 2.335004 2.031893 2.124479 1.847977 2.085403 1.942024 2.486916 2.314967 1.972155 1.786504 2.212668 1.848094 2.758720 2.426593 2.012884 2.066937 2.170762 2.071312 2.623574 2.621478 2.133644 1.866397 2.415544 3.338927 2.720500 2.850716 3.059525 2.514800 2.100930 2.767510 2.369977 2.602626 2.451711 2.373886 2.122537 2.284448 2.020072 2.287627 2.564621 2.197023 2.362003 2.506823 2.306607 2.271651 2.274742 2.377489 2.154631 2.350285 2.320328 2.334553 2.586324 2.490578 2.359438 2.307882 2.283331 2.764211 2.300922 2.666399 2.673291 2.811761 2.696580 2.417202 2.832750 2.682909 2.685939 2.981414 2.984644 2.813432 2.942634 2.830348 3.111739 2.964653 3.068590 2.774266 2.710227 2.939899 2.966840 2.813480 3.059917 2.546046 2.853595 2.529737 2.770784 2.714165 2.786018 3.426911 2.730175 3.984607 2.741484 3.984145 3.501991 3.577885 3.447883 4.038693 4.082541 4.194685 4.776538 4.588925 5.360088 5.362448 57.408940 57.405870 57.410174 57.400003 57.408639 57.411081 57.406884 57.408430 57.405215 57.399593 57.396792 57.392522 57.398201 57.397910 57.394345 57.383526 57.383505 80.066862 80.066756 80.071379 80.068667 80.072145 80.069193 80.069003 105.851579 105.851649 105.838858 105.838392</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.330899072654D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5132.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 04:04:36 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O N N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.192023 -0.192010 -0.193851 -0.193840 -0.283309 -0.009799 0.003886 -0.015306 -0.622980 0.030572 0.033781 -0.014816 0.055974 0.519624 -0.034592 0.393135 -0.339831 -0.339996 0.087129 -0.372087 -0.372044 -0.365030 -0.364877 0.401450 -0.361048 -0.361054 0.377466 -0.420309 0.261399 0.261392 0.257087 0.257035 0.295996 0.296010 0.294615 0.294605 0.254723 0.341896 0.331027</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="92">-14.22580 -14.09686 -14.04094 -14.03016 -14.01811 -14.01259 -10.01293 -10.00757 -10.00273 -9.99847 -9.99761 -9.99620 -9.97680 -9.97246 -9.96168 -9.96165 -9.96056 -9.96055 -9.95830 -9.95828 -9.95804 -9.95710 -9.95708 -1.12593 -1.12466 -0.98317 -0.97092 -0.96961 -0.92198 -0.88197 -0.86436 -0.83971 -0.83201 -0.81032 -0.77301 -0.75869 -0.73335 -0.72838 -0.72317 -0.67719 -0.67248 -0.61922 -0.61291 -0.60851 -0.60089 -0.59228 -0.56707 -0.55352 -0.54238 -0.52819 -0.51429 -0.50795 -0.49331 -0.48455 -0.48442 -0.48335 -0.47950 -0.47333 -0.45860 -0.45039 -0.44552 -0.44227 -0.43925 -0.43680 -0.42995 -0.42552 -0.42361 -0.40367 -0.39708 -0.38041 -0.37730 -0.37436 -0.37181 -0.35791 -0.35199 -0.33675 -0.29045 -0.28667 -0.28479 -0.28124 -0.27911 -0.27840 -0.27454 -0.27336 -0.27198 -0.27087 -0.26071 -0.25367 -0.25265 -0.25043 -0.21830 -0.21630</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="205">-0.15582 -0.15435 -0.09294 -0.08193 -0.08110 -0.07548 -0.07194 -0.05572 -0.03129 0.02867 0.03684 0.04690 0.04801 0.05210 0.06689 0.07729 0.08259 0.08277 0.09433 0.09601 0.10902 0.11541 0.11999 0.12144 0.12652 0.13005 0.13239 0.13974 0.14100 0.14189 0.16086 0.16161 0.17100 0.17310 0.17715 0.18504 0.18977 0.19647 0.20080 0.21110 0.21382 0.22226 0.22846 0.22972 0.23866 0.24614 0.24638 0.25709 0.25900 0.26956 0.27104 0.27895 0.27946 0.29005 0.29695 0.29815 0.29923 0.30257 0.30968 0.31210 0.31542 0.31932 0.32278 0.32460 0.32550 0.33336 0.33656 0.34510 0.34788 0.36207 0.36842 0.37077 0.37207 0.37485 0.37764 0.38172 0.38713 0.39226 0.39777 0.40941 0.41085 0.41824 0.41987 0.42207 0.44017 0.44792 0.46183 0.46362 0.46594 0.48500 0.49591 0.49738 0.50365 0.51675 0.52279 0.52360 0.52771 0.54248 0.54284 0.54638 0.55009 0.55764 0.57288 0.57805 0.58414 0.58981 0.59144 0.59864 0.60571 0.62208 0.62346 0.63940 0.64592 0.65106 0.65178 0.66258 0.66622 0.66816 0.67070 0.67907 0.67981 0.69760 0.69916 0.71171 0.71915 0.72317 0.75085 0.78188 0.79718 0.80199 0.80985 0.81702 0.82424 0.84809 0.85057 0.86671 0.86847 0.88466 0.89146 0.89575 0.89995 0.91117 0.92385 0.96790 0.97296 0.98582 1.00222 1.00417 1.01802 1.02940 1.03513 1.03987 1.05211 1.08507 1.11531 1.13526 1.16102 1.16929 1.17956 1.18621 1.20666 1.22193 1.32113 1.32866 1.34703 1.34783 1.36064 1.40395 1.43335 1.45636 1.47231 1.48254 1.52502 1.53320 1.55945 1.72390 1.73424 22.22991 22.29009 22.37602 22.46664 22.48469 22.50043 22.52620 22.53396 22.54899 22.56314 22.58475 22.63174 22.66155 22.66661 22.68962 22.72033 22.74082 31.32557 31.33070 31.43380 31.49650 31.51333 31.53372 31.54594 41.43374 41.43441 41.53681 41.54129</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  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="302">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="302">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  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  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="302">1.13277 0.85881 0.99269 0.93043 1.10446 1.20265 0.97631 0.37519 0.38665 0.23729 1.13277 0.85881 0.99269 0.93043 1.10458 1.20252 0.97632 0.37525 0.38658 0.23730 1.13277 0.85881 0.99247 0.93111 1.25803 1.04904 0.97650 0.39345 0.36923 0.23741 1.13277 0.85881 0.99247 0.93111 1.25750 1.04956 0.97651 0.39317 0.36951 0.23741 1.15917 0.83094 0.81921 0.77598 0.97544 0.97164 1.14623 0.11699 0.10270 0.44929 1.15982 0.83024 0.88809 0.77236 0.89581 1.12645 0.88259 -0.08110 0.28248 0.29154 1.15976 0.83030 0.88701 0.74480 0.92244 1.11656 0.89003 -0.09411 0.26057 0.29983 1.15972 0.83039 0.88444 0.72980 1.12517 0.91998 0.89281 0.27826 -0.08757 0.31505 1.15905 0.83134 0.82119 0.74015 1.00059 0.96584 1.18950 0.20274 0.17829 0.52137 1.15967 0.83046 0.89502 0.64629 0.97392 0.99178 0.94231 0.27323 0.21736 0.04480 1.15967 0.83046 0.89527 0.64555 1.00278 0.96281 0.94183 0.18622 0.30426 0.04366 1.17436 0.81396 0.76934 0.36552 0.92852 0.78837 0.84022 -0.07835 0.11115 0.25785 1.17429 0.81399 0.76806 0.26838 0.82561 0.93036 0.83509 -0.05768 0.13988 0.21274 1.17438 0.81402 0.76501 0.35805 0.81034 0.80805 0.95092 0.10562 -0.04180 -0.23586 1.17419 0.81402 0.75261 0.36036 0.89188 0.87923 0.87780 -0.08034 0.13500 0.24161 1.17434 0.81382 0.75661 0.45231 0.89112 0.78444 0.92851 -0.09135 0.18726 -0.25194 1.17439 0.81401 0.75582 0.55873 0.80518 0.87362 0.93488 0.17587 0.10476 0.12398 1.17439 0.81401 0.75582 0.55881 0.80518 0.87360 0.93489 0.17590 0.10477 0.12395 1.17440 0.81399 0.77552 0.27756 0.91744 0.86076 0.77231 0.17086 -0.06031 0.17962 1.17440 0.81396 0.75420 0.57574 0.91185 0.75954 0.93708 0.06401 0.22029 0.13954 1.17440 0.81396 0.75421 0.57560 0.91181 0.75963 0.93705 0.06352 0.22059 0.13935 1.17438 0.81403 0.75635 0.56896 0.79522 0.87414 0.94507 0.17646 0.13470 0.11165 1.17438 0.81403 0.75635 0.56893 0.79520 0.87415 0.94507 0.17642 0.13472 0.11162 1.17441 0.81399 0.77045 0.36959 0.81847 0.79041 0.95911 0.13269 0.01291 -0.24127 1.17438 0.81403 0.75590 0.55929 0.92138 0.75012 0.94324 0.10834 0.20387 0.11847 1.17438 0.81403 0.75589 0.55931 0.92146 0.75004 0.94325 0.10853 0.20374 0.11847 1.17442 0.81398 0.76975 0.37113 0.77510 0.83193 0.96046 -0.05582 0.20492 -0.22532 1.17447 0.81420 0.78322 0.48067 0.90212 0.90159 0.74909 0.18975 0.18051 0.21168 0.51079 0.23068 0.51078 0.23069 0.51268 0.23464 0.51269 0.23484 0.50516 0.20165 0.50516 0.20165 0.50573 0.20236 0.50573 0.20235 0.51484 0.23535 0.48659 0.16741 0.48578 0.17596</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O N N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.197257 -0.197253 -0.198833 -0.198829 -0.347600 -0.048277 -0.017183 -0.048055 -0.610058 0.025177 0.027482 0.029059 0.089289 0.491277 -0.046347 0.354893 -0.321232 -0.321306 0.117839 -0.350602 -0.350117 -0.350956 -0.350879 0.399229 -0.349019 -0.349103 0.379450 -0.387300 0.258533 0.258526 0.252687 0.252474 0.293187 0.293187 0.291915 0.291925 0.249812 0.345999 0.338268</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">1.93646864e+00 1.50163084e+00 -5.45233284e-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">4.9220 3.8168 -0.0014</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2285</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-196.6063 -184.6512 -148.6565</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.1185 -0.0072 -0.0166</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.9683 -8.0132 27.9815 13.1185 -0.0072 -0.0166</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">207.8274 200.0831 -0.0337 180.7295 3.6099 -0.0308 -4.7551 -1.4924 -0.0727 -0.0267</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10137.2647 -7625.7586 -743.1086 931.2375 0.1208 -106.3775 0.4861 -0.0078 0.4168 -2716.7415 -1723.8984 -1286.1493 0.3457 -0.1102 -28.4368</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">-1336.7582512</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.31E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.415E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-14.8459534,-5.957608,20.8035614,9.753274,-0.0053226,-0.0123697</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H11N7O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.9364686 1.5016308 -0.0005452</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.06126439"
                        y3="-5.30677955"
                        z3="1.1409586">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000083466 0.000203550 -0.000196801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000082362 0.000204348 0.000196493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000201179 -0.000032706 0.000199607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000201520 -0.000031683 -0.000198881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000093996 -0.000149504 0.000040845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000172702 -0.000101671 -0.000017242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000048509 -0.000088034 0.000005000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000084376 -0.000030409 0.000001168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000005892 -0.000185016 -0.000004496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000295443 -0.000706381 0.000000408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000721475 0.000107525 -0.000000225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000071512 0.000353853 -0.000021130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000136597 -0.000139581 -0.000023079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000051909 0.000071665 0.000003012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000313121 0.000099400 0.000007453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000049941 -0.000036045 0.000001628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000018390 -0.000014405 0.000038149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000016534 -0.000009293 -0.000038097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000144310 0.000252991 0.000017024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000028310 -0.000014291 -0.000043535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000016355 -0.000048574 0.000039819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000042715 -0.000071635 -0.000018636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000041905 -0.000071642 0.000019876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000185136 0.000343769 0.000000667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000113099 0.000039344 0.000034697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000110684 0.000039357 -0.000032848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000364684 -0.000085104 -0.000000029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000113502 0.000097524 -0.000020773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000012345 0.000003250 0.000030603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000011644 0.000004529 -0.000031050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000006280 0.000015514 -0.000018160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000005197 0.000015483 0.000021079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005142 0.000002524 0.000044149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000004987 0.000002836 -0.000044403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000002176 -0.000002967 -0.000043757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001556 -0.000003009 0.000044074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000004303 -0.000029186 0.000008123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000044133 0.000010410 -0.000000181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000021560 -0.000016735 -0.000000553</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.06065428"
                        y3="-5.30718318"
                        z3="-1.14067634"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.2792013"
                        y3="2.88119004"
                        z3="-1.14081781"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.2807353"
                        y3="2.87519896"
                        z3="1.14064639"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.37553127"
                        y3="-0.00697833"
                        z3="0.00014375"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.92738198"
                        y3="2.22359978"
                        z3="-0.00020429"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.67017052"
                        y3="-0.97956042"
                        z3="0.00058908"/>
                  <atom elementType="N"
                        id="a8"
                        x3="5.40787956"
                        y3="0.76445189"
                        z3="0.00023269"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.91251598"
                        y3="3.07459028"
                        z3="-0.00031342"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.73428033"
                        y3="-4.80053715"
                        z3="0.00013779"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-4.69494378"
                        y3="2.730726"
                        z3="-0.00007895"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.91345262"
                        y3="1.33834476"
                        z3="0.00000196"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.78104277"
                        y3="0.05086212"
                        z3="0.00033038"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.58064731"
                        y3="-1.20974525"
                        z3="0.00013868"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.09186878"
                        y3="1.43719888"
                        z3="-0.00003102"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.53410559"
                        y3="1.68032195"
                        z3="-0.000045"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.20813649"
                        y3="-1.7990733"
                        z3="1.23028138"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.20839539"
                        y3="-1.79923546"
                        z3="-1.23000556"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.47799841"
                        y3="1.77773218"
                        z3="-0.00008398"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.2252785"
                        y3="1.86063278"
                        z3="-1.22583608"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.22699322"
                        y3="1.85396149"
                        z3="1.22575176"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.55595183"
                        y3="-2.98138673"
                        z3="1.23685661"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.55569363"
                        y3="-2.98155285"
                        z3="-1.23658482"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.92785163"
                        y3="-3.55056489"
                        z3="0.0001341"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.59059639"
                        y3="2.2054161"
                        z3="-1.23540608"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.59231483"
                        y3="2.19870468"
                        z3="1.23530802"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.25294012"
                        y3="2.36621945"
                        z3="-0.00006409"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.96234264"
                        y3="-0.52937433"
                        z3="0.00057702"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.52889985"
                        y3="-1.33900984"
                        z3="2.16958038"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.52929258"
                        y3="-1.33925804"
                        z3="-2.16929986"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.6868238"
                        y3="1.74435416"
                        z3="-2.17177166"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.68988052"
                        y3="1.7325404"
                        z3="2.17180992"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.86083329"
                        y3="-3.46694727"
                        z3="2.16707332"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.86036848"
                        y3="-3.46724232"
                        z3="-2.16680172"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.14303937"
                        y3="2.35364059"
                        z3="-2.16657873"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.14603456"
                        y3="2.34189917"
                        z3="2.16650882"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.73991858"
                        y3="-1.29871203"
                        z3="0.00067658"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.24091385"
                        y3="3.83933709"
                        z3="-0.00046747"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.91399658"
                        y3="3.25801815"
                        z3="-0.00027037"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">366.2263999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H11N7O4/c18-15-14-17(20-9-19-15)22(11-5-7-13(8-6-11)24(27)28)16(21-14)10-1-3-12(4-2-10)23(25)26/h1-9H,18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,25,26,17,18,22,23,28,16,14,27,24,15,19,12,13,9,8,7,6,5,11,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,25.1,26.1,27.1,28.1/rA:39O1O1O1O1NN2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s1s2;s3s4;s5s6;s5s7;s5;s6s13;s12;s14;s14;s8s9s15;s16;s16;s17;s18;s10s22s23;s20;s21;s11s25s26;s7s8;s17;s18;s20;s21;s22;s23;s25;s26;s28;s9;s9;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000154470</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H11N7O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.06126"
                        y3="-5.30678"
                        z3="1.14096"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.06065"
                        y3="-5.30718"
                        z3="-1.14068"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.2792"
                        y3="2.88119"
                        z3="-1.14082"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.28073"
                        y3="2.8752"
                        z3="1.14065"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.37553"
                        y3="-0.00698"
                        z3="0.00014"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.92738"
                        y3="2.2236"
                        z3="-0.0002"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.67017"
                        y3="-0.97956"
                        z3="0.00059"/>
                  <atom elementType="N"
                        id="a8"
                        x3="5.40788"
                        y3="0.76445"
                        z3="0.00023"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.91252"
                        y3="3.07459"
                        z3="-0.00031"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.73428"
                        y3="-4.80054"
                        z3="0.00014"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-4.69494"
                        y3="2.73073"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.91345"
                        y3="1.33835"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.78104"
                        y3="0.05086"
                        z3="0.00033"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.58065"
                        y3="-1.20975"
                        z3="0.00014"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.09187"
                        y3="1.4372"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.53411"
                        y3="1.68032"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.20814"
                        y3="-1.79907"
                        z3="1.23028"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.2084"
                        y3="-1.79924"
                        z3="-1.23001"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.4780"
                        y3="1.77773"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.22528"
                        y3="1.86063"
                        z3="-1.22584"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.22699"
                        y3="1.85396"
                        z3="1.22575"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.55595"
                        y3="-2.98139"
                        z3="1.23686"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.55569"
                        y3="-2.98155"
                        z3="-1.23659"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.92785"
                        y3="-3.55057"
                        z3="0.00013"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.5906"
                        y3="2.20542"
                        z3="-1.23541"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.59232"
                        y3="2.1987"
                        z3="1.23531"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.25294"
                        y3="2.36622"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.96234"
                        y3="-0.52937"
                        z3="0.00058"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.5289"
                        y3="-1.33901"
                        z3="2.16958"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.52929"
                        y3="-1.33926"
                        z3="-2.1693"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.68682"
                        y3="1.74435"
                        z3="-2.17177"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.68988"
                        y3="1.73254"
                        z3="2.17181"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.86083"
                        y3="-3.46695"
                        z3="2.16707"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.86037"
                        y3="-3.46724"
                        z3="-2.1668"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.14304"
                        y3="2.35364"
                        z3="-2.16658"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.14603"
                        y3="2.3419"
                        z3="2.16651"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.73992"
                        y3="-1.29871"
                        z3="0.00068"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.24091"
                        y3="3.83934"
                        z3="-0.00047"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.9140"
                        y3="3.25802"
                        z3="-0.00027"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
               </bondArray>
               <formula concise="C 17 H 11 N 7 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">366.2263999999997</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/C17H11N7O4/c18-15-14-17(20-9-19-15)22(11-5-7-13(8-6-11)24(27)28)16(21-14)10-1-3-12(4-2-10)23(25)26/h1-9H,18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,25,26,17,18,22,23,28,16,14,27,24,15,19,12,13,9,8,7,6,5,11,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,25.1,26.1,27.1,28.1/rA:39O1O1O1O1NN2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s1s2;s3s4;s5s6;s5s7;s5;s6s13;s12;s14;s14;s8s9s15;s16;s16;s17;s18;s10s22s23;s20;s21;s11s25s26;s7s8;s17;s18;s20;s21;s22;s23;s25;s26;s28;s9;s9;/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-1356.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=000154470-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000154470</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 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">0.000719 0.000142 0.012427 0.003345</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 YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.398097e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2379.2888696916</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">302</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">716</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">302</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">97</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">97</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.061264"
                                 y3="-5.30678"
                                 z3="1.140959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.060654"
                                 y3="-5.307183"
                                 z3="-1.140676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.279201"
                                 y3="2.88119"
                                 z3="-1.140818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.280735"
                                 y3="2.875199"
                                 z3="1.140646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.375531"
                                 y3="-0.006978"
                                 z3="0.000144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.927382"
                                 y3="2.2236"
                                 z3="-0.000204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.670171"
                                 y3="-0.97956"
                                 z3="0.000589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="5.40788"
                                 y3="0.764452"
                                 z3="0.000233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.912516"
                                 y3="3.07459"
                                 z3="-0.000313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.73428"
                                 y3="-4.800537"
                                 z3="0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-4.694944"
                                 y3="2.730726"
                                 z3="-0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.913453"
                                 y3="1.338345"
                                 z3="0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.781043"
                                 y3="0.050862"
                                 z3="0.00033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.580647"
                                 y3="-1.209745"
                                 z3="0.000139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.091869"
                                 y3="1.437199"
                                 z3="-0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.534106"
                                 y3="1.680322"
                                 z3="-0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.208136"
                                 y3="-1.799073"
                                 z3="1.230281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.208395"
                                 y3="-1.799235"
                                 z3="-1.230006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.477998"
                                 y3="1.777732"
                                 z3="-0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.225278"
                                 y3="1.860633"
                                 z3="-1.225836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.226993"
                                 y3="1.853961"
                                 z3="1.225752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.555952"
                                 y3="-2.981387"
                                 z3="1.236857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.555694"
                                 y3="-2.981553"
                                 z3="-1.236585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.927852"
                                 y3="-3.550565"
                                 z3="0.000134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.590596"
                                 y3="2.205416"
                                 z3="-1.235406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.592315"
                                 y3="2.198705"
                                 z3="1.235308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.25294"
                                 y3="2.366219"
                                 z3="-0.000064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.962343"
                                 y3="-0.529374"
                                 z3="0.000577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.5289"
                                 y3="-1.33901"
                                 z3="2.16958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.529293"
                                 y3="-1.339258"
                                 z3="-2.1693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.686824"
                                 y3="1.744354"
                                 z3="-2.171772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.689881"
                                 y3="1.73254"
                                 z3="2.17181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.860833"
                                 y3="-3.466947"
                                 z3="2.167073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.860368"
                                 y3="-3.467242"
                                 z3="-2.166802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.143039"
                                 y3="2.353641"
                                 z3="-2.166579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.146035"
                                 y3="2.341899"
                                 z3="2.166509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.739919"
                                 y3="-1.298712"
                                 z3="0.000677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.240914"
                                 y3="3.839337"
                                 z3="-0.000467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.913997"
                                 y3="3.258018"
                                 z3="-0.00027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a36" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 11 N 7 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">366.2263999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H11N7O4/c18-15-14-17(20-9-19-15)22(11-5-7-13(8-6-11)24(27)28)16(21-14)10-1-3-12(4-2-10)23(25)26/h1-9H,18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,25,26,17,18,22,23,28,16,14,27,24,15,19,12,13,9,8,7,6,5,11,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,25.1,26.1,27.1,28.1/rA:39O1O1O1O1NN2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s1s2;s3s4;s5s6;s5s7;s5;s6s13;s12;s14;s14;s8s9s15;s16;s16;s17;s18;s10s22s23;s20;s21;s11s25s26;s7s8;s17;s18;s20;s21;s22;s23;s25;s26;s28;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.281635 0.000000 9.088701 8.798210 0.000000 8.792598 9.084312 2.281472 0.000000 6.418794 6.418801 7.343621 7.342586 0.000000 8.597568 8.597546 7.325863 7.326873 2.297829 0.000000 7.271494 7.271393 9.813229 9.812116 2.492246 3.646580 0.000000 9.692741 9.692545 10.954281 10.954555 4.105477 3.773987 2.461953 0.000000 10.962822 10.962648 10.257156 10.258845 4.691090 3.104063 4.240230 2.362652 0.000000 1.290222 1.290220 8.536813 8.532000 5.713942 7.921254 6.618758 9.054256 10.305218 0.000000 8.534620 8.535129 1.290458 1.290456 6.659256 6.641715 9.151031 10.292390 9.613612 8.092308 0.000000 7.369424 7.369498 6.483117 6.483128 1.422466 1.346005 3.601691 4.530919 4.359708 6.685534 5.778654 0.000000 7.311176 7.311127 8.618614 8.617973 1.406702 2.334422 1.360999 2.722037 3.699474 6.627535 7.941792 2.268371 0.000000 5.006682 5.006688 7.237082 7.234869 1.441697 3.688028 3.098087 5.215327 6.092669 4.272315 6.584768 2.569732 2.535917 0.000000 8.563754 8.563659 8.570958 8.571434 2.243092 1.405154 2.484986 2.411741 2.448633 7.886765 7.893521 2.180658 1.420754 3.648637 0.000000 7.242492 7.242694 5.025870 5.025872 2.548273 2.520729 4.975029 6.012156 5.622248 6.591051 4.291378 1.487406 3.693962 3.097606 3.634117 0.000000 4.178775 4.803715 7.591959 7.210032 2.467317 4.544425 3.764230 5.926383 6.884631 3.780875 6.787714 3.443029 3.399248 1.413974 4.505889 3.764414 0.000000 4.803717 4.178787 7.213047 7.589524 2.467319 4.544285 3.764323 5.926266 6.884408 3.780880 6.787930 3.443027 3.399280 1.413976 4.505748 3.764496 2.460287 0.000000 9.708462 9.708292 9.885435 9.886282 3.579175 2.589293 2.873194 1.375288 1.367716 9.047984 9.222313 3.591524 2.421102 4.910638 1.427346 5.013050 5.704301 5.704114 0.000000 7.594235 7.216834 4.181274 4.803781 3.428586 3.401938 5.791048 6.834006 6.375587 6.792148 3.781286 2.519848 4.563920 3.767174 4.507733 1.418730 4.634721 3.930658 5.834098 0.000000 7.209675 7.587948 4.803774 4.181267 3.426126 3.404362 5.788962 6.834506 6.378616 6.785412 3.781278 2.519887 4.562585 3.762444 4.508747 1.418739 3.924828 4.630003 5.835701 2.451598 0.000000 2.771753 3.650496 7.895076 7.525452 3.755955 5.898233 4.836919 7.150373 8.252853 2.495443 7.161669 4.727478 4.675368 2.441320 5.861774 4.823063 1.407743 2.840268 7.037037 5.473391 4.881702 0.000000 3.650498 2.771761 7.529439 7.891691 3.755959 5.898129 4.836994 7.150279 8.252670 2.495446 7.161876 4.727479 4.675394 2.441324 5.861668 4.823129 2.840268 1.407747 7.036887 4.888274 5.467718 2.473442 0.000000 2.381259 2.381259 7.848789 7.844667 4.226415 6.441533 5.268006 7.665564 8.831907 1.487534 7.324316 5.224160 5.169737 2.784781 6.405931 5.245685 2.423108 2.423109 7.590386 5.556305 5.549822 1.411296 1.411294 0.000000 7.896860 7.531863 2.773845 3.651175 4.706531 4.683821 7.132248 8.220633 7.653601 7.165419 2.496050 3.815286 5.918078 4.821481 5.865724 2.455808 5.472517 4.885858 7.188460 1.408212 2.835530 6.095473 5.571847 6.117401 0.000000 7.524840 7.890901 3.651180 2.773843 4.704728 4.685592 7.130542 8.221047 7.656136 7.158998 2.496052 3.815313 5.917041 4.817765 5.866507 2.455818 4.881063 5.468571 7.189766 2.835545 1.408206 5.565980 6.090415 6.111481 2.470724 0.000000 7.848372 7.848799 2.381648 2.381645 5.201424 5.182285 7.689194 8.807693 8.196125 7.325894 1.487360 4.291312 6.462958 5.242510 6.412463 2.804017 5.553598 5.553792 7.753304 2.422715 2.422704 6.115604 6.115782 6.357230 1.410896 1.410897 0.000000 8.570597 8.570438 10.854674 10.854102 3.624654 4.097543 1.368348 1.368389 3.604309 7.942770 10.192715 4.458911 2.257154 4.434204 2.714053 5.923994 5.072158 5.072169 2.357399 6.745582 6.744570 6.163792 6.163804 6.619818 8.127338 8.126490 8.710645 0.000000 4.848733 5.780137 7.905875 7.250526 2.682824 4.399535 3.834229 5.738908 6.588201 4.670185 6.968409 3.467446 3.421920 2.173905 4.356990 3.866991 1.093997 3.445536 5.478768 4.984346 3.764178 2.178136 3.933987 3.423390 5.821352 4.809394 5.721747 5.001550 0.000000 5.780141 4.848744 7.253176 7.904038 2.682830 4.399271 3.834438 5.738735 6.587807 4.670190 6.968712 3.467421 3.422003 2.173908 4.356746 3.867085 3.445537 1.093996 5.478448 3.769343 4.980719 3.933987 2.178138 3.423389 4.813583 5.818331 5.722013 5.001621 4.338880 0.000000 7.910864 7.257737 4.842023 5.775374 3.469538 3.432121 5.578733 6.543946 6.151209 6.974952 4.664140 2.728064 4.428549 3.879482 4.369133 2.178031 4.993074 3.774303 5.602921 1.094645 3.441942 5.828251 4.819333 5.728127 2.171107 3.930080 3.418769 6.465449 5.461910 3.314756 0.000000 7.245369 7.899955 5.775358 4.841994 3.465254 3.436401 5.574921 6.544893 6.156790 6.963334 4.664119 2.728153 4.426136 3.871361 4.371013 2.178060 3.763669 4.985247 5.605902 3.441955 1.094650 4.807617 5.818749 5.716993 3.930070 2.171083 3.418751 6.463601 3.304520 5.455966 4.343599 0.000000 2.424650 3.970799 8.412072 7.798199 4.654921 6.697280 5.604529 7.867445 8.990040 2.690163 7.603164 5.561935 5.507542 3.445059 6.661144 5.594419 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1.092815 2.169345 8.870246 5.201370 6.771868 5.022495 2.530620 6.242182 7.599209 4.333105 0.000000 8.844394 8.844177 11.840422 11.839589 4.551534 5.190580 2.094210 2.089712 4.450884 8.253874 11.185828 5.499895 3.252122 5.160039 3.807542 6.945361 5.688841 5.688837 3.325200 7.745951 7.744548 6.633063 6.633062 7.037756 9.121639 9.120437 9.710985 1.093849 5.644509 5.644561 7.435241 7.432673 7.277667 7.277656 9.845995 9.844037 0.000000 11.165651 11.165512 9.635924 9.638127 4.796307 2.821885 4.852578 3.288879 1.017785 10.504778 9.004364 4.162566 4.060021 6.236248 2.662813 5.240435 7.040576 7.040346 2.075193 5.941048 5.945026 8.429897 8.429708 9.018137 7.131921 7.135253 7.637272 4.427877 6.730782 6.730365 5.778072 5.785337 9.171033 9.170724 7.837225 7.842520 5.352249 0.000000 11.758527 11.758327 11.257466 11.259230 5.590874 4.118631 4.794979 2.544411 1.018140 11.110196 10.622037 5.356359 4.483442 6.957408 3.358540 6.638310 7.723035 7.722820 2.062363 7.377259 7.380260 9.073086 9.072906 9.652342 8.658039 8.660609 9.210214 3.905123 7.405416 7.405044 7.111782 7.117318 9.788813 9.788514 9.356318 9.360469 4.560054 1.771197 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H11N7O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.068648"
                                 y3="5.271763"
                                 z3="-1.139786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.068006"
                                 y3="5.271709"
                                 z3="1.141849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.184906"
                                 y3="-2.955893"
                                 z3="1.140367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.186552"
                                 y3="-2.949457"
                                 z3="-1.141096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.433531"
                                 y3="0.014694"
                                 z3="-0.000098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.012962"
                                 y3="-2.208879"
                                 z3="-0.000212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.715952"
                                 y3="1.015617"
                                 z3="-0.000377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="5.475124"
                                 y3="-0.706742"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.008405"
                                 y3="-3.022837"
                                 z3="-0.000318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.735402"
                                 y3="4.769376"
                                 z3="0.000927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-4.602576"
                                 y3="-2.797973"
                                 z3="-0.000349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.988148"
                                 y3="-1.336248"
                                 z3="-0.000224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.839652"
                                 y3="-0.025736"
                                 z3="-0.000315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.623814"
                                 y3="1.207526"
                                 z3="0.000163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.167622"
                                 y3="-1.408118"
                                 z3="-0.000241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.455065"
                                 y3="-1.696124"
                                 z3="-0.000227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.244014"
                                 y3="1.792446"
                                 z3="-1.229854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.244311"
                                 y3="1.79211"
                                 z3="1.230433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.557861"
                                 y3="-1.73146"
                                 z3="-0.000277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.143931"
                                 y3="-1.88523"
                                 z3="1.225537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.145768"
                                 y3="-1.878081"
                                 z3="-1.226049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.534657"
                                 y3="2.965209"
                                 z3="-1.236178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.534361"
                                 y3="2.964874"
                                 z3="1.237264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.913557"
                                 y3="3.529486"
                                 z3="0.000666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.504874"
                                 y3="-2.246896"
                                 z3="1.235056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.506717"
                                 y3="-2.239704"
                                 z3="-1.235657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.165196"
                                 y3="-2.415637"
                                 z3="-0.00031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.013599"
                                 y3="0.581467"
                                 z3="-0.000474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.570435"
                                 y3="1.336582"
                                 z3="-2.169251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.570895"
                                 y3="1.335951"
                                 z3="2.169629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.606943"
                                 y3="-1.762485"
                                 z3="2.171489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.610217"
                                 y3="-1.749825"
                                 z3="-2.17209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.845543"
                                 y3="3.447145"
                                 z3="-2.166291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.845011"
                                 y3="3.446564"
                                 z3="2.167584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.055424"
                                 y3="-2.40214"
                                 z3="2.166206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.058636"
                                 y3="-2.389554"
                                 z3="-2.166879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.781589"
                                 y3="1.360375"
                                 z3="-0.000428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.346325"
                                 y3="-3.795843"
                                 z3="-0.000311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.012081"
                                 y3="-3.19385"
                                 z3="-0.000412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a36" order="S"/>
                           <bond atomRefs2="a28 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 11 N 7 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">366.2263999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H11N7O4/c18-15-14-17(20-9-19-15)22(11-5-7-13(8-6-11)24(27)28)16(21-14)10-1-3-12(4-2-10)23(25)26/h1-9H,18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,25,26,17,18,22,23,28,16,14,27,24,15,19,12,13,9,8,7,6,5,11,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,25.1,26.1,27.1,28.1/rA:39O1O1O1O1NN2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s1s2;s3s4;s5s6;s5s7;s5;s6s13;s12;s14;s14;s8s9s15;s16;s16;s17;s18;s10s22s23;s20;s21;s11s25s26;s7s8;s17;s18;s20;s21;s22;s23;s25;s26;s28;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1682905 0.1305454 0.0797063</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= 18145 NPrTT= 95887 LenC2= 14636 LenP2D= 45661.</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= 302 RedAO= T EigKep= 5.08D-04 NBF= 302</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302</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= 279 279 279 282 282 MxSgAt= 39 MxSgA2= 39.</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">-1336.13657552188</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.12037213634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.016203385532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.12077493343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">16.999597202912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.12016699256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000607940875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.57813395223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">7.542033040321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.52228358493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">65.055850367308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.43138325671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-47.909099671783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.45489955602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-35.023516299314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.56444636167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">10.890453194353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.25990061658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-11.695454254907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.49347364037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.233573023789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.28794209960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.205531540767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.16080729135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.127134808246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.71302214152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.552214850167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.74416003674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031137895223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75652656010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012366523360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75804093336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001514373253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75814770691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106773548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75814032198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007384925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75821022763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069905650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75823313715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022909520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75823835798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005220827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75823857406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000216077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75823917062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000596562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75823964465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000474029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75823980986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000165210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75823994716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75823997300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75823997943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75823998082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75823998087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.75823998086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-1336.75823998</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">32</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.330899158754e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.877209469684e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.830263201258e+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">IVT=      296356 IEndB=      296356 NGot=   402653184 MDV=   402464975</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402464975 LenY=   402373330</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">Fock matrices will be formed incrementally for  20 cycles.</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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 402652488 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 680000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 7.85D+02 1.31D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.08D+03 5.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 2.02D+00 1.30D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 2.12D-03 4.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">113 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 8.76D-07 9.41D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.03D-10 8.85D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 2.09D-14 2.36D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 621 with 120 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 263.49 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">338.921 -25.757 257.308 0.030 -0.131 194.252</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">597.157 -66.255 487.054 0.167 -0.576 553.209</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">PT9336.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 04:43:43 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="97">-18.81637 -18.81636 -18.81530 -18.81529 -14.22704 -14.22580 -14.09686 -14.04094 -14.03016 -14.01811 -14.01259 -10.01293 -10.00757 -10.00272 -9.99847 -9.99761 -9.99620 -9.97680 -9.97246 -9.96168 -9.96165 -9.96056 -9.96054 -9.95830 -9.95828 -9.95804 -9.95710 -9.95708 -1.12592 -1.12466 -0.98317 -0.97092 -0.96961 -0.92198 -0.88197 -0.86436 -0.83971 -0.83200 -0.81032 -0.77301 -0.75869 -0.73335 -0.72837 -0.72317 -0.67719 -0.67248 -0.61922 -0.61291 -0.60850 -0.60088 -0.59228 -0.56707 -0.55352 -0.54238 -0.52819 -0.51429 -0.50795 -0.49331 -0.48455 -0.48442 -0.48335 -0.47950 -0.47333 -0.45860 -0.45039 -0.44552 -0.44227 -0.43925 -0.43680 -0.42995 -0.42551 -0.42361 -0.40367 -0.39708 -0.38041 -0.37730 -0.37436 -0.37181 -0.35791 -0.35199 -0.33675 -0.29045 -0.28667 -0.28479 -0.28124 -0.27911 -0.27840 -0.27454 -0.27336 -0.27198 -0.27087 -0.26071 -0.25367 -0.25265 -0.25043 -0.21830 -0.21630</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="205">-0.15582 -0.15435 -0.09294 -0.08193 -0.08110 -0.07548 -0.07194 -0.05572 -0.03129 0.02867 0.03684 0.04690 0.04801 0.05210 0.06689 0.07729 0.08259 0.08277 0.09433 0.09601 0.10902 0.11541 0.11999 0.12145 0.12652 0.13006 0.13239 0.13974 0.14100 0.14190 0.16086 0.16161 0.17101 0.17311 0.17716 0.18504 0.18978 0.19648 0.20080 0.21111 0.21382 0.22226 0.22847 0.22972 0.23866 0.24615 0.24639 0.25710 0.25901 0.26956 0.27104 0.27896 0.27946 0.29006 0.29695 0.29816 0.29924 0.30259 0.30969 0.31211 0.31543 0.31933 0.32279 0.32460 0.32552 0.33337 0.33656 0.34510 0.34788 0.36207 0.36843 0.37077 0.37207 0.37486 0.37765 0.38174 0.38714 0.39226 0.39777 0.40942 0.41085 0.41824 0.41988 0.42208 0.44018 0.44793 0.46183 0.46362 0.46594 0.48501 0.49591 0.49738 0.50365 0.51676 0.52278 0.52360 0.52771 0.54248 0.54284 0.54637 0.55009 0.55764 0.57289 0.57806 0.58414 0.58982 0.59143 0.59864 0.60571 0.62208 0.62347 0.63940 0.64593 0.65107 0.65178 0.66258 0.66621 0.66816 0.67070 0.67907 0.67981 0.69761 0.69916 0.71171 0.71915 0.72317 0.75085 0.78187 0.79718 0.80199 0.80985 0.81702 0.82424 0.84810 0.85058 0.86671 0.86847 0.88465 0.89146 0.89575 0.89995 0.91117 0.92385 0.96790 0.97297 0.98583 1.00223 1.00415 1.01802 1.02941 1.03513 1.03987 1.05212 1.08507 1.11531 1.13527 1.16102 1.16930 1.17956 1.18621 1.20667 1.22194 1.32113 1.32866 1.34704 1.34784 1.36064 1.40395 1.43336 1.45636 1.47232 1.48254 1.52502 1.53320 1.55945 1.72390 1.73424 22.22991 22.29009 22.37602 22.46664 22.48469 22.50044 22.52620 22.53396 22.54899 22.56314 22.58475 22.63174 22.66155 22.66661 22.68962 22.72033 22.74082 31.32558 31.33070 31.43380 31.49650 31.51333 31.53372 31.54595 41.43374 41.43441 41.53681 41.54129</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O N N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.197260 -0.197256 -0.198836 -0.198831 -0.347615 -0.048274 -0.017201 -0.048062 -0.610056 0.025170 0.027471 0.029081 0.089314 0.491320 -0.046377 0.354920 -0.321246 -0.321321 0.117841 -0.350609 -0.350123 -0.350963 -0.350884 0.399241 -0.349032 -0.349117 0.379487 -0.387296 0.258536 0.258528 0.252687 0.252474 0.293184 0.293183 0.291916 0.291927 0.249812 0.345999 0.338267</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="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O N N N N N N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.197260 -0.197256 -0.198836 -0.198831 -0.347615 -0.048274 -0.017201 -0.048062 0.074210 0.025170 0.027471 0.029081 0.089314 0.491320 -0.046377 0.354920 -0.062711 -0.062793 0.117841 -0.097922 -0.097648 -0.057779 -0.057701 0.399241 -0.057115 -0.057190 0.379487 -0.137484</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">1.95489368e+00 -1.47755625e+00 2.13177499e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.38920940e+02 -2.57567632e+01 2.57307820e+02 2.97672001e-02 -1.31013384e-01 1.94251740e+02</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">-55.4209 -43.9753 -9.3484 -4.3625 -0.0010 -0.0009 -0.0005 2.2164 18.5938</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">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|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="111">-55.3542 -43.9643 18.5880 34.3547 42.5067 44.2823 60.6212 61.4237 113.5782 126.3252 128.4374 170.4858 204.9970 206.0382 217.7134 243.7179 259.0533 270.0377 308.6886 363.9673 366.1216 402.2729 408.6858 441.5279 448.5705 451.9484 488.4662 503.5991 505.3963 513.8545 526.3526 535.9539 551.3849 569.9665 608.3775 617.9641 627.8973 631.3368 663.5024 665.2710 671.3489 676.7508 704.2320 720.9470 728.0617 749.6013 771.3075 790.3470 796.8236 804.0174 843.6601 850.2060 853.3712 866.7657 889.6543 932.5403 947.4405 971.3321 986.6096 989.2495 993.8299 996.1324 1006.7158 1007.1834 1087.4711 1090.1846 1094.3864 1097.7357 1102.9348 1106.7044 1172.4227 1181.5935 1204.7308 1216.6672 1220.6854 1247.9710 1281.2858 1287.6452 1293.5709 1300.9907 1319.5808 1360.8300 1361.0695 1366.8667 1389.8435 1398.1202 1402.0928 1405.6425 1414.2027 1437.9223 1454.0356 1486.7776 1513.8943 1536.4179 1580.4608 1592.3520 1601.2725 1608.7296 1615.4309 1635.6514 3153.4719 3155.2817 3163.6098 3164.8901 3168.7620 3185.1583 3187.7391 3187.7776 3190.4295 3539.1867 3693.3940</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">4.3740 4.2461 12.7178 7.0002 7.6124 8.6523 10.6992 10.6243 8.0206 7.3644 6.2968 8.4006 8.8432 9.3434 7.2233 7.2005 5.4984 6.6116 6.4119 5.4171 5.6538 2.8685 2.8787 8.2935 8.2424 5.9192 4.0342 7.3840 4.4688 5.1044 1.2271 6.5889 1.1812 3.5964 5.3306 7.0529 7.2195 7.9898 10.0840 4.7851 4.7350 6.2190 8.7344 10.7086 4.9808 4.9745 6.6917 9.1720 11.6646 7.1208 1.2415 2.9740 1.2404 1.6503 3.0557 1.4329 5.9496 2.5042 1.3612 1.3540 1.3783 1.3744 2.9190 3.0838 5.9429 3.4819 4.9571 2.8296 1.2745 1.3126 1.2355 1.3031 3.7798 6.8523 6.6030 6.5078 4.1864 1.2652 1.2725 7.9567 8.8854 6.1619 1.9171 7.4800 10.6937 9.9387 3.6648 3.9948 4.1695 3.0631 3.0602 3.0240 5.1554 8.5044 2.0371 8.0549 8.3445 6.3427 4.2429 3.2201 1.0908 1.0909 1.0909 1.0908 1.0922 1.0949 1.0962 1.0955 1.0968 1.0445 1.1055</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0079 0.0048 0.0026 0.0049 0.0081 0.0100 0.0232 0.0236 0.0610 0.0692 0.0612 0.1439 0.2190 0.2337 0.2017 0.2520 0.2174 0.2841 0.3600 0.4228 0.4465 0.2735 0.2833 0.9526 0.9772 0.7123 0.5671 1.1033 0.6725 0.7941 0.2003 1.1151 0.2116 0.6884 1.1625 1.5869 1.6770 1.8763 2.6156 1.2478 1.2574 1.6781 2.5522 3.2794 1.5555 1.6469 2.3455 3.3756 4.3636 2.7121 0.5206 1.2666 0.5322 0.7305 1.4250 0.7342 3.1466 1.3921 0.7807 0.7807 0.8021 0.8035 1.7430 1.8431 4.1408 2.4382 3.4980 2.0089 0.9135 0.9472 1.0006 1.0719 3.2322 5.9763 5.7969 5.9717 4.0493 1.2359 1.2546 7.9348 9.1159 6.7232 2.0925 8.2339 12.1706 11.4464 4.2448 4.6505 4.9132 3.7315 3.8119 3.9384 6.9615 11.8280 2.9980 12.0334 12.6061 9.6715 6.5237 5.0758 6.3911 6.3988 6.4329 6.4372 6.4618 6.5449 6.5631 6.5592 6.5778 7.7082 8.8852</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.0825 0.0294 0.3048 0.9763 0.5640 1.6106 0.0723 0.0028 3.1415 4.5811 3.5518 7.1283 1.1257 0.0054 2.8688 1.4208 4.5157 0.8990 0.3647 1.5220 1.8715 0.0059 0.0419 3.9571 0.0210 9.3036 11.0260 1.5674 0.7319 14.3820 225.8193 3.7104 18.6673 15.4920 4.3605 1.3667 0.4141 6.1390 17.2263 24.5867 26.4044 25.1330 8.4612 2.0559 9.3547 1.1292 47.9572 36.3637 4.0779 10.1598 0.0669 15.7391 0.4412 51.8475 31.4865 10.8795 25.4629 1.2093 5.0376 1.3933 0.0016 0.0524 11.4239 14.1905 28.4721 7.6954 11.3371 12.1896 10.2186 22.8729 30.0266 43.8751 39.8119 257.8591 352.0040 41.3115 135.8560 0.2761 0.0927 33.6967 48.3056 48.9157 76.9369 85.0395 17.6743 0.3297 82.4548 66.5447 66.6092 7.3415 24.7094 86.4181 13.4720 78.9092 70.0263 1.6168 3.5750 111.0302 100.1860 508.5784 4.2650 2.3952 2.6878 2.3512 14.2786 0.3437 5.0887 0.9169 6.9155 146.8723 52.0203</array>
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               <property>
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               <bondArray>
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                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
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                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
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                  <bond atomRefs2="a14 a17" order="S"/>
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                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
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                  <bond atomRefs2="a17 a29" order="S"/>
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                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
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                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">366.2263999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H11N7O4/c18-15-14-17(20-9-19-15)22(11-5-7-13(8-6-11)24(27)28)16(21-14)10-1-3-12(4-2-10)23(25)26/h1-9H,18H2">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
