<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000212070</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Nov-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.47205"
                        y3="2.00597"
                        z3="-0.82863"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.39201"
                        y3="-0.11886"
                        z3="-0.14415"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.39338"
                        y3="0.84748"
                        z3="-0.20414"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.24022"
                        y3="-1.19248"
                        z3="0.49775"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.13088"
                        y3="0.00187"
                        z3="0.0266"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.14476"
                        y3="-1.28808"
                        z3="0.45944"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.75163"
                        y3="-0.13583"
                        z3="0.12735"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.53719"
                        y3="0.2004"
                        z3="-0.03416"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.13336"
                        y3="-1.03459"
                        z3="0.39408"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.31339"
                        y3="1.31236"
                        z3="-0.40836"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.52137"
                        y3="-1.15878"
                        z3="0.45128"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.89455"
                        y3="0.96511"
                        z3="-0.37468"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.01175"
                        y3="-1.91724"
                        z3="0.68411"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.31242"
                        y3="0.60512"
                        z3="-0.23022"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.28014"
                        y3="-0.04622"
                        z3="0.07948"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.68747"
                        y3="1.1755"
                        z3="-0.34651"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.1951"
                        y3="1.1293"
                        z3="-1.20776"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.82141"
                        y3="-0.17146"
                        z3="0.82153"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.55033"
                        y3="0.86276"
                        z3="-1.14777"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.18737"
                        y3="-0.44416"
                        z3="0.9063"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.03983"
                        y3="0.06741"
                        z3="-0.08288"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.02397"
                        y3="-0.92245"
                        z3="0.88612"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.82962"
                        y3="2.23788"
                        z3="-0.73645"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.00227"
                        y3="-2.08839"
                        z3="0.77394"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.07556"
                        y3="-2.93979"
                        z3="1.03107"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.34707"
                        y3="2.0073"
                        z3="-0.6259"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.79122"
                        y3="1.75116"
                        z3="-2.01345"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.15354"
                        y3="-0.56448"
                        z3="1.5945"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.24664"
                        y3="1.2477"
                        z3="-1.89117"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.56634"
                        y3="-1.04589"
                        z3="1.72626"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.63307"
                        y3="-1.94377"
                        z3="0.86371"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.89526"
                        y3="-0.45246"
                        z3="1.86526"/>
                  <atom elementType="H"
                        id="a33"
                        x3="8.07653"
                        y3="-0.89645"
                        z3="0.57174"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
               </bondArray>
               <formula concise="C15H11N3O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.17819999999983</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/C15H11N3O4/c1-22-13-5-2-10(3-6-13)15(19)17-14-7-4-12(18(20)21)8-11(14)9-16-17/h2-9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,17,18,16,19,20,10,11,13,14,9,15,21,8,12,6,5,7,1,3,4,2/E:(2,3)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,21.1/rA:33O1OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s3s4;s5;s8;s8;s9;s1s5;s6s9;s12;s7s11;s10s15;s14;s14;s17;s18;s2s19s20;s2;s10;s11;s13;s16;s17;s18;s19;s20;s22;s22;s22;/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-5254.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=000212070.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 opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000212070</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 14 14 14 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="33">15.9949146 15.9949146 15.9949146 15.9949146 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 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="33">0 0 0 0 2 2 2 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="33">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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 2 3 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 17 17 18 18 19 19 20 20 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">12 21 22 7 7 6 8 12 13 15 9 10 11 13 16 23 15 24 14 25 17 18 16 26 19 27 20 28 21 29 21 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.2116 1.3663 1.4514 1.2201 1.2217 1.3883 1.4216 1.463 1.3356 1.475 1.4367 1.4068 1.3947 1.4564 1.3823 1.0946 1.397 1.0952 1.47 1.0817 1.4176 1.403 1.4231 1.0977 1.3825 1.095 1.3955 1.0945 1.4164 1.0889 1.4025 1.0854 1.0938 1.0937 1.0988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">21 6 6 8 5 3 3 4 5 5 9 8 8 11 8 8 16 9 9 15 1 1 5 6 6 9 12 12 17 7 7 11 10 10 15 14 14 19 14 14 20 17 17 21 18 18 21 2 2 19 2 2 2 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">22 8 12 12 13 4 15 15 9 10 10 11 13 13 16 23 23 15 24 24 5 14 14 9 25 25 17 18 18 11 16 16 15 26 26 19 27 27 20 28 28 21 29 29 21 30 30 19 20 20 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">118.3303 109.8471 123.9265 126.1369 108.556 124.6872 117.837 117.4758 106.1245 131.8827 121.9924 120.1148 105.1146 134.7706 117.2798 120.278 122.4417 117.3022 121.6426 121.0552 115.086 125.7013 119.2003 110.3563 123.3908 126.2527 116.249 123.9983 119.7186 119.0004 118.5111 122.4885 120.8222 120.7245 118.4533 120.6091 119.1923 120.1985 120.5855 120.4508 118.9608 118.6634 121.9431 119.3934 118.7405 119.7359 121.5231 112.6348 125.6929 121.6715 110.2929 110.2627 101.5889 112.182 111.0124 111.0199</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">22 22 21 21 21 8 12 6 6 12 12 6 6 8 8 5 5 3 3 4 4 5 5 10 10 5 5 9 9 8 8 13 13 8 8 11 11 8 8 23 23 9 9 24 24 1 1 5 5 12 12 18 18 12 12 17 17 7 7 11 11 14 14 27 27 14 14 28 28 17 17 29 29 18 18 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">21 21 22 22 22 6 6 8 8 8 8 12 12 12 12 13 13 15 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">19 20 31 32 33 13 13 9 10 9 10 1 14 1 14 9 25 11 16 11 16 11 13 11 13 16 23 16 23 15 24 15 24 6 25 6 25 15 26 15 26 7 16 7 16 17 18 17 18 19 27 19 27 20 28 20 28 10 26 10 26 21 29 21 29 21 30 21 30 2 20 2 20 2 19 2 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">-179.7241 0.5864 61.8069 -62.6368 179.5872 -0.3435 -177.0866 0.3989 -179.8234 177.0526 -3.1697 174.2144 -4.5787 -1.9917 179.2152 0.1454 -179.947 -179.8722 0.0833 0.1572 -179.8874 179.6864 -0.2966 -0.1184 179.8986 -179.6128 0.644 0.1353 -179.6079 -0.0082 179.9985 179.9687 -0.0247 0.1006 -179.8037 -179.8787 0.217 -0.0306 -179.9816 179.7066 -0.2445 -179.9333 0.1132 0.0601 -179.8934 -32.0981 145.7651 146.5559 -35.5809 179.1102 -0.8061 1.1499 -178.7664 -178.4618 0.9112 -0.6685 178.7045 179.9501 -0.0977 -0.0961 179.856 -0.6382 179.5178 179.2773 -0.5667 -0.2975 179.9561 -179.6797 0.574 179.9435 -0.3529 -0.2085 179.4952 -179.5155 0.8213 0.2261 -179.4371</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">178</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 11935 NPrTT= 62623 LenC2= 9581 LenP2D= 30989.</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= 242 RedAO= T EigKep= 3.69D-04 NBF= 242</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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 14 out of a maximum of 178</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="93">0.00221 0.00699 0.00857 0.01013 0.01206 0.01548 0.01585 0.01628 0.01694 0.01716 0.01736 0.01911 0.01930 0.01951 0.02009 0.02050 0.02056 0.02091 0.02098 0.02113 0.02138 0.02141 0.02155 0.02172 0.02181 0.02186 0.04539 0.09876 0.09968 0.10616 0.14882 0.15533 0.15997 0.15999 0.16000 0.16000 0.16001 0.16007 0.16016 0.16080 0.16393 0.21751 0.22054 0.22518 0.22547 0.23157 0.23995 0.24409 0.24590 0.24964 0.24985 0.25000 0.25015 0.25036 0.25364 0.26040 0.28843 0.31228 0.33815 0.33913 0.34150 0.34235 0.34260 0.34321 0.34381 0.34421 0.34933 0.35164 0.35356 0.35428 0.35789 0.36098 0.37154 0.38718 0.39600 0.40338 0.41000 0.41401 0.42526 0.42964 0.44279 0.44536 0.45185 0.45765 0.46203 0.48034 0.48586 0.51354 0.54871 0.60258 0.75393 0.94986 0.97659</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.50419293D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00298643 0.00000303 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000323 0.00000288 0.00000288</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="168">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="168">2.39474 2.63161 2.77648 2.44015 2.44235 2.68533 2.66593 2.73247 2.53482 2.80320 2.71576 2.67976 2.66590 2.73031 2.65250 2.05843 2.65626 2.06503 2.80986 2.05818 2.70589 2.69007 2.69184 2.06568 2.63970 2.06768 2.66118 2.05998 2.68612 2.06695 2.68078 2.06741 2.09091 2.09093 2.07714 2.06069 1.93352 2.16259 2.18708 1.85062 2.16386 2.05977 2.05955 1.84829 2.31376 2.12114 2.10934 1.83927 2.33458 2.04882 2.10550 2.12886 2.03746 2.14727 2.09845 2.01963 2.12992 2.13363 1.95308 2.08649 2.24361 2.00108 2.22035 2.06175 2.06683 2.07081 2.14554 2.10406 2.11070 2.06842 2.11843 2.06158 2.10317 2.10945 2.08109 2.09264 2.08992 2.12158 2.07169 2.09427 2.07703 2.11189 2.01276 2.17788 2.09255 1.93856 1.93890 1.83268 1.91779 1.91710 1.91721 3.14115 -0.00018 1.07397 -1.06632 -3.13792 -0.00088 -3.13986 0.00090 3.14050 3.13984 -0.00375 3.13391 -0.00757 -0.00469 3.13701 0.00050 -3.14154 3.14033 -0.00120 -0.00170 3.13995 3.14010 -0.00056 0.00023 -3.14044 -3.13884 0.00249 0.00051 -3.14135 -0.00067 3.14076 3.13969 -0.00207 0.00004 -3.14106 -3.14045 0.00163 -0.00077 3.14109 3.14108 -0.00024 -3.14113 0.00040 0.00062 -3.14103 -0.00343 3.13556 3.13805 -0.00615 3.13871 -0.00199 -0.00053 -3.14123 -3.13787 0.00402 0.00103 -3.14025 -3.14132 0.00000 0.00034 -3.14152 -0.00010 -3.14121 3.14058 -0.00053 -0.00090 -3.14144 3.14039 -0.00016 -3.14110 0.00025 0.00003 3.14137 3.14157 0.00024 -0.00110 3.14076</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="168">-0.00024 0.00007 -0.00009 -0.00001 -0.00003 -0.00007 -0.00005 -0.00044 0.00024 -0.00027 -0.00002 -0.00013 -0.00002 0.00000 -0.00004 0.00003 0.00005 -0.00001 -0.00012 -0.00004 -0.00016 -0.00013 0.00001 -0.00001 0.00005 -0.00001 -0.00006 0.00006 -0.00006 -0.00003 -0.00004 -0.00007 -0.00005 -0.00005 0.00000 0.00007 0.00015 -0.00045 0.00030 -0.00013 -0.00007 0.00004 0.00003 -0.00004 -0.00008 0.00011 -0.00009 0.00002 0.00007 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00026 0.00020 -0.00046 0.00000 -0.00009 0.00009 0.00033 -0.00043 0.00009 0.00000 -0.00003 0.00003 -0.00005 0.00005 0.00000 -0.00006 0.00006 0.00000 0.00001 0.00005 -0.00007 -0.00005 -0.00001 0.00006 -0.00008 0.00004 0.00004 -0.00008 0.00001 0.00008 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00004 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00005 0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="168">-0.00027 0.00021 -0.00011 0.00038 0.00037 -0.00054 -0.00008 -0.00049 0.00050 0.00043 0.00009 -0.00017 0.00016 -0.00020 0.00010 0.00004 -0.00014 -0.00015 -0.00013 -0.00009 -0.00043 -0.00005 -0.00034 -0.00006 0.00009 -0.00006 -0.00016 -0.00003 -0.00023 -0.00005 -0.00010 -0.00002 -0.00008 -0.00010 -0.00002 -0.00023 0.00025 -0.00050 0.00023 -0.00013 -0.00025 0.00018 0.00008 -0.00007 -0.00013 0.00020 -0.00005 -0.00004 0.00009 -0.00004 0.00026 -0.00023 -0.00047 0.00035 0.00012 0.00009 0.00050 -0.00059 -0.00001 -0.00044 0.00045 0.00053 -0.00062 0.00006 -0.00029 -0.00043 0.00072 -0.00036 0.00015 0.00021 -0.00011 0.00029 -0.00018 0.00009 0.00041 -0.00050 0.00006 -0.00014 0.00009 -0.00015 0.00005 0.00010 0.00000 -0.00005 0.00005 -0.00014 0.00004 -0.00002 -0.00018 0.00017 0.00014 -0.00009 0.00031 0.00018 0.00048 0.00030 0.00042 0.00000 -0.00037 0.00035 0.00004 0.00076 0.00166 0.00047 0.00119 0.00000 -0.00031 -0.00018 -0.00031 -0.00040 0.00063 0.00054 0.00046 0.00018 -0.00016 -0.00045 -0.00083 -0.00083 -0.00001 -0.00002 0.00022 0.00020 0.00060 0.00058 0.00008 -0.00005 -0.00025 -0.00039 0.00012 0.00013 0.00012 0.00014 -0.00021 -0.00012 -0.00019 -0.00009 -0.00108 0.00024 0.00018 0.00150 0.00090 0.00078 -0.00027 -0.00039 -0.00139 -0.00121 -0.00002 0.00016 0.00004 0.00003 -0.00006 -0.00007 0.00043 0.00031 0.00055 0.00043 0.00015 -0.00022 -0.00002 -0.00040 0.00009 -0.00030 0.00021 -0.00017 -0.00042 0.00001 -0.00003 0.00039</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="168">-0.00016 0.00011 -0.00009 -0.00022 -0.00023 0.00002 -0.00005 -0.00035 0.00019 -0.00088 -0.00007 -0.00021 -0.00008 0.00004 -0.00008 0.00005 0.00020 0.00006 -0.00004 -0.00002 -0.00013 -0.00019 0.00024 -0.00001 0.00012 0.00006 0.00004 0.00007 -0.00003 -0.00005 0.00003 -0.00020 -0.00005 -0.00004 0.00001 0.00056 0.00010 -0.00060 0.00050 -0.00007 0.00000 -0.00003 0.00003 -0.00004 -0.00030 0.00034 -0.00035 0.00009 0.00026 -0.00002 -0.00013 0.00015 0.00028 -0.00007 -0.00021 0.00058 -0.00050 -0.00008 -0.00008 -0.00031 0.00038 0.00024 -0.00040 0.00016 0.00009 0.00012 -0.00021 -0.00004 0.00021 -0.00017 0.00000 0.00011 -0.00011 -0.00001 0.00022 -0.00020 -0.00021 -0.00007 0.00027 -0.00016 0.00004 0.00012 -0.00037 0.00014 0.00023 0.00022 0.00009 -0.00021 0.00020 -0.00013 -0.00020 0.00043 -0.00020 -0.00020 -0.00068 -0.00036 0.00081 -0.00036 -0.00078 -0.00038 0.00042 0.00081 0.00031 0.00060 -0.00103 -0.00075 -0.00052 -0.00015 0.00040 0.00050 -0.00012 -0.00002 0.00052 0.00044 0.00018 0.00009 -0.00073 -0.00053 -0.00028 -0.00008 -0.00005 0.00028 0.00007 0.00039 0.00005 -0.00035 -0.00004 -0.00045 0.00026 0.00012 0.00006 -0.00008 0.00013 0.00003 -0.00018 -0.00028 0.00165 0.00103 0.00135 0.00073 0.00013 -0.00011 0.00069 0.00044 -0.00029 -0.00057 -0.00092 -0.00120 -0.00025 -0.00011 -0.00015 -0.00001 -0.00051 -0.00047 -0.00026 -0.00022 0.00099 0.00069 0.00127 0.00097 -0.00004 0.00056 -0.00008 0.00052 -0.00014 -0.00080 0.00016 -0.00049</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="168">-0.00043 0.00032 -0.00020 0.00016 0.00014 -0.00052 -0.00013 -0.00084 0.00069 -0.00045 0.00002 -0.00039 0.00008 -0.00015 0.00002 0.00008 0.00005 -0.00009 -0.00017 -0.00011 -0.00056 -0.00024 -0.00009 -0.00006 0.00021 0.00000 -0.00012 0.00004 -0.00026 -0.00010 -0.00007 -0.00022 -0.00013 -0.00014 -0.00001 0.00033 0.00035 -0.00109 0.00074 -0.00021 -0.00025 0.00015 0.00010 -0.00011 -0.00043 0.00054 -0.00040 0.00005 0.00035 -0.00006 0.00013 -0.00008 -0.00019 0.00028 -0.00009 0.00067 -0.00001 -0.00066 -0.00009 -0.00075 0.00083 0.00079 -0.00101 0.00022 -0.00019 -0.00031 0.00051 -0.00040 0.00036 0.00004 -0.00011 0.00040 -0.00029 0.00007 0.00063 -0.00070 -0.00015 -0.00021 0.00036 -0.00031 0.00010 0.00021 -0.00036 0.00009 0.00028 0.00008 0.00013 -0.00023 0.00002 0.00004 -0.00006 0.00034 0.00012 -0.00001 -0.00020 -0.00006 0.00123 -0.00035 -0.00115 -0.00003 0.00047 0.00158 0.00197 0.00107 0.00016 -0.00075 -0.00082 -0.00033 0.00008 0.00009 0.00051 0.00052 0.00098 0.00061 0.00002 -0.00035 -0.00156 -0.00136 -0.00030 -0.00010 0.00018 0.00048 0.00066 0.00096 0.00014 -0.00041 -0.00030 -0.00084 0.00039 0.00026 0.00019 0.00006 -0.00008 -0.00009 -0.00037 -0.00038 0.00057 0.00127 0.00153 0.00223 0.00104 0.00068 0.00041 0.00005 -0.00166 -0.00177 -0.00095 -0.00105 -0.00021 -0.00009 -0.00020 -0.00008 -0.00008 -0.00016 0.00029 0.00021 0.00115 0.00047 0.00125 0.00058 0.00005 0.00026 0.00013 0.00034 -0.00056 -0.00079 0.00013 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="168">2.39431 2.63193 2.77628 2.44030 2.44248 2.68481 2.66580 2.73164 2.53551 2.80275 2.71578 2.67938 2.66598 2.73016 2.65252 2.05851 2.65632 2.06494 2.80969 2.05807 2.70533 2.68983 2.69174 2.06561 2.63991 2.06767 2.66106 2.06002 2.68587 2.06685 2.68071 2.06720 2.09078 2.09078 2.07713 2.06102 1.93387 2.16150 2.18782 1.85042 2.16361 2.05992 2.05966 1.84817 2.31333 2.12168 2.10894 1.83932 2.33492 2.04877 2.10563 2.12879 2.03727 2.14755 2.09836 2.02030 2.12992 2.13297 1.95299 2.08575 2.24445 2.00187 2.21935 2.06197 2.06663 2.07050 2.14605 2.10367 2.11106 2.06846 2.11832 2.06198 2.10288 2.10953 2.08172 2.09194 2.08977 2.12137 2.07205 2.09396 2.07713 2.11210 2.01239 2.17796 2.09283 1.93865 1.93904 1.83246 1.91781 1.91714 1.91715 3.14149 -0.00006 1.07396 -1.06652 -3.13798 0.00036 -3.14021 -0.00025 3.14047 3.14030 -0.00217 3.13589 -0.00650 -0.00453 3.13626 -0.00032 3.14132 3.14042 -0.00110 -0.00120 3.14047 3.14108 0.00005 0.00024 -3.14079 -3.14040 0.00113 0.00021 -3.14145 -0.00049 3.14124 3.14035 -0.00110 0.00018 -3.14147 -3.14075 0.00079 -0.00039 3.14135 3.14127 -0.00018 -3.14120 0.00032 0.00026 -3.14141 -0.00285 3.13683 3.13958 -0.00392 3.13974 -0.00132 -0.00012 -3.14118 -3.13954 0.00225 0.00009 -3.14131 -3.14154 -0.00008 0.00013 3.14159 -0.00017 -3.14137 3.14087 -0.00033 0.00025 -3.14097 -3.14155 0.00042 -3.14105 0.00051 0.00016 -3.14147 3.14101 -0.00055 -0.00097 3.14066</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">0.000459 0.000097 0.009666 0.002987</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">-2.276255e-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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 2 3 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 17 17 18 18 19 19 20 20 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">12 21 22 7 7 6 8 12 13 15 9 10 11 13 16 23 15 24 14 25 17 18 16 26 19 27 20 28 21 29 21 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.2672 1.3926 1.4692 1.2913 1.2924 1.421 1.4107 1.446 1.3414 1.4834 1.4371 1.4181 1.4107 1.4448 1.4036 1.0893 1.4056 1.0928 1.4869 1.0891 1.4319 1.4235 1.4245 1.0931 1.3969 1.0942 1.4082 1.0901 1.4214 1.0938 1.4186 1.094 1.1065 1.1065 1.0992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =   -0.0003|-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 =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">21 6 6 8 5 3 3 4 5 5 9 8 8 11 8 8 16 9 9 15 1 1 5 6 6 9 12 12 17 7 7 11 10 10 15 14 14 19 14 14 20 17 17 21 18 18 21 2 2 19 2 2 2 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">22 8 12 12 13 4 15 15 9 10 10 11 13 13 16 23 23 15 24 24 5 14 14 9 25 25 17 18 18 11 16 16 15 26 26 19 27 27 20 28 28 21 29 29 21 30 30 19 20 20 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">118.0689 110.7824 123.9071 125.3103 106.033 123.9801 118.0163 118.0037 105.899 132.5687 121.5322 120.8561 105.3824 133.7614 117.3889 120.6361 121.975 116.7381 123.0296 120.2323 115.7161 122.0357 122.2482 111.9032 119.5472 128.5496 114.6534 127.2168 118.1296 118.4206 118.6487 122.9307 120.554 120.9342 118.5118 121.3771 118.12 120.5029 120.8628 119.2378 119.8993 119.7435 121.5576 118.6989 119.9925 119.0051 121.0023 115.3224 124.7832 119.8944 111.0715 111.091 105.005 109.8811 109.8417 109.8478</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =   -0.0005|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0004|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">22 22 21 21 21 8 12 6 6 12 12 6 6 8 8 5 5 3 3 4 4 5 5 10 10 5 5 9 9 8 8 13 13 8 8 11 11 8 8 23 23 9 9 24 24 1 1 5 5 12 12 18 18 12 12 17 17 7 7 11 11 14 14 27 27 14 14 28 28 17 17 29 29 18 18 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">21 21 22 22 22 6 6 8 8 8 8 12 12 12 12 13 13 15 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">19 20 31 32 33 13 13 9 10 9 10 1 14 1 14 9 25 11 16 11 16 11 13 11 13 16 23 16 23 15 24 15 24 6 25 6 25 15 26 15 26 7 16 7 16 17 18 17 18 19 27 19 27 20 28 20 28 10 26 10 26 21 29 21 29 21 30 21 30 2 20 2 20 2 19 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">179.9747 -0.0104 61.534 -61.0959 -179.7896 -0.0503 -179.9006 0.0515 179.9376 179.8993 -0.2146 179.56 -0.4339 -0.2686 179.7376 0.0286 180.0032 179.9278 -0.0686 -0.0976 179.906 179.9147 -0.0323 0.0131 -179.9338 -179.8424 0.1425 0.029 -179.9861 -0.0383 179.9524 179.8908 -0.1184 0.0022 -179.9695 -179.9347 0.0935 -0.0444 179.9712 179.9709 -0.0136 -179.9732 0.023 0.0358 -179.968 -0.1963 179.6543 179.7971 -0.3522 179.8346 -0.1141 -0.0306 -179.9793 -179.787 0.2306 0.0591 -179.9233 -179.9846 0.0002 0.0192 180.004 -0.0056 -179.978 179.9419 -0.0305 -0.0515 -179.9913 -180.0692 -0.0089 -179.9716 0.0143 0.0015 -180.0125 179.9985 0.014 -0.0629</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.472054"
                                 y3="2.005965"
                                 z3="-0.828625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.392007"
                                 y3="-0.118862"
                                 z3="-0.144148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.393379"
                                 y3="0.847477"
                                 z3="-0.204144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.240221"
                                 y3="-1.192482"
                                 z3="0.497752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.130879"
                                 y3="0.001866"
                                 z3="0.026596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.144759"
                                 y3="-1.288081"
                                 z3="0.459436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.751633"
                                 y3="-0.135829"
                                 z3="0.127347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.537191"
                                 y3="0.200399"
                                 z3="-0.034155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.133362"
                                 y3="-1.034593"
                                 z3="0.394083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.313387"
                                 y3="1.312355"
                                 z3="-0.408359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.521371"
                                 y3="-1.158778"
                                 z3="0.451281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.894546"
                                 y3="0.965113"
                                 z3="-0.374683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.011752"
                                 y3="-1.917244"
                                 z3="0.684112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.312421"
                                 y3="0.605119"
                                 z3="-0.230215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.280136"
                                 y3="-0.046224"
                                 z3="0.079479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.687465"
                                 y3="1.175501"
                                 z3="-0.34651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.195098"
                                 y3="1.129296"
                                 z3="-1.207763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.821411"
                                 y3="-0.171463"
                                 z3="0.821531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.550333"
                                 y3="0.862762"
                                 z3="-1.147768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.187371"
                                 y3="-0.44416"
                                 z3="0.906304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.03983"
                                 y3="0.067412"
                                 z3="-0.082879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.023966"
                                 y3="-0.922454"
                                 z3="0.886123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.829622"
                                 y3="2.237875"
                                 z3="-0.736446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.002266"
                                 y3="-2.088387"
                                 z3="0.773942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.075557"
                                 y3="-2.939788"
                                 z3="1.031072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.347072"
                                 y3="2.007299"
                                 z3="-0.625904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.791219"
                                 y3="1.751159"
                                 z3="-2.01345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.153536"
                                 y3="-0.564483"
                                 z3="1.594497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.246638"
                                 y3="1.247699"
                                 z3="-1.891167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.56634"
                                 y3="-1.045891"
                                 z3="1.726259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.633066"
                                 y3="-1.943771"
                                 z3="0.863705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.895264"
                                 y3="-0.452459"
                                 z3="1.865255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="8.076534"
                                 y3="-0.896448"
                                 z3="0.571742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                        </bondArray>
                        <formula concise="C15H11N3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.17819999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H11N3O4/c1-22-13-5-2-10(3-6-13)15(19)17-14-7-4-12(18(20)21)8-11(14)9-16-17/h2-9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,17,18,16,19,20,10,11,13,14,9,15,21,8,12,6,5,7,1,3,4,2/E:(2,3)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,21.1/rA:33O1OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s3s4;s5;s8;s8;s9;s1s5;s6s9;s12;s7s11;s10s15;s14;s14;s17;s18;s2s19s20;s2;s10;s11;s13;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 6.326867 0.000000 6.990439 12.821993 0.000000 7.552746 12.694010 2.162764 0.000000 2.260828 6.526237 6.323544 6.242797 0.000000 3.552036 6.384316 6.910007 6.385811 1.388269 0.000000 6.650973 12.146686 1.220088 1.221652 5.623343 6.017093 0.000000 2.815727 7.936385 4.902058 4.933714 1.421555 2.299600 4.230916 0.000000 4.186669 8.591285 4.695509 4.111200 2.284564 2.293112 3.737755 1.436667 0.000000 2.901103 8.826215 4.111466 4.745026 2.582617 3.682094 3.769052 1.406753 2.486863 0.000000 5.253685 9.985541 3.564137 2.719456 3.608724 3.668419 2.474960 2.453565 1.394727 2.881788 0.000000 1.211584 5.608050 7.290869 7.504749 1.462999 2.516906 6.755428 2.571788 3.709185 3.226848 4.969251 0.000000 4.458881 7.663931 6.115112 5.281751 2.211617 1.335606 5.094104 2.297043 1.456434 3.649391 2.632046 3.614277 0.000000 2.389020 4.144222 8.709212 8.769777 2.529739 2.959490 8.105913 3.875790 4.779476 4.682950 6.132609 1.469978 4.271819 0.000000 5.255420 10.674733 2.311913 2.308851 4.149873 4.611537 1.475000 2.756353 2.384216 2.439636 1.397046 5.292107 3.814267 6.631890 0.000000 4.268923 10.164255 2.729439 3.582832 3.763766 4.626524 2.490967 2.381610 2.801469 1.382261 2.472431 4.586925 4.217427 6.028059 1.423144 0.000000 2.885700 3.592966 9.644976 9.865327 3.722481 4.234127 9.133841 4.963342 5.969993 5.569198 7.286883 2.452248 5.527946 1.417561 7.675804 6.936394 0.000000 3.603288 3.699251 9.327519 9.124718 3.062349 2.922741 8.601177 4.457341 5.047522 5.484569 6.429834 2.536837 4.214235 1.402968 7.141309 6.748637 2.439190 0.000000 4.247485 2.315729 10.984329 11.107107 4.902450 5.159294 10.428500 6.223890 7.116814 6.918057 8.473251 3.738036 6.482361 2.432393 8.961561 8.282580 1.382498 2.817256 0.000000 4.776680 2.463674 10.716981 10.462389 4.429459 4.153866 9.974249 5.836997 6.368881 6.861016 7.755155 3.803903 5.408348 2.430658 8.517081 8.136700 2.815963 1.395492 2.461503 0.000000 5.017838 1.366322 11.460431 11.365035 5.172283 5.108149 10.795424 6.578546 7.273004 7.464960 8.665047 4.251399 6.414731 2.783810 9.322073 8.801309 2.407488 2.407572 1.416396 1.402453 0.000000 7.378587 1.451410 13.577426 13.272619 7.265326 6.902118 12.822264 8.683382 9.171223 9.687942 10.556944 6.536232 8.099579 5.077238 11.366670 10.984332 4.822268 4.269617 3.666411 2.876707 2.419834 0.000000 2.315166 8.573226 4.800461 5.722235 2.909931 4.214342 4.665059 2.174865 3.475543 1.094649 3.976174 3.028512 4.466756 4.480924 3.447878 2.175378 5.167098 5.464825 6.539415 6.789414 7.233770 9.539729 0.000000 6.273076 10.618984 3.910674 2.426390 4.462659 4.235236 2.700158 3.459502 2.178893 3.976832 1.095237 5.884044 2.996754 6.938197 2.174838 3.465181 8.129126 7.087978 9.249281 8.354110 9.334940 11.088272 5.071311 0.000000 5.505819 8.068660 6.644424 5.478254 3.248802 2.131684 5.526716 3.347923 2.270347 4.656705 3.080610 4.594095 1.081688 5.063162 4.421263 5.065116 6.309384 4.784756 7.131435 5.825988 6.905222 8.348229 5.522765 3.058860 0.000000 4.823388 10.958123 2.389653 3.883969 4.714213 5.675741 2.670801 3.392711 3.897947 2.160127 3.444728 5.350124 5.314371 6.817003 2.172326 1.097739 7.615365 7.630807 8.985885 9.010773 9.600623 11.839349 2.530403 4.342016 6.158088 0.000000 2.616727 4.467319 9.404630 9.825379 3.969946 4.728202 9.006889 5.005757 6.148831 5.368973 7.375054 2.626936 5.932673 2.173150 7.590454 6.714419 1.094972 3.425566 2.152472 3.910707 3.408572 5.785489 4.818693 8.286320 6.798975 7.276406 0.000000 3.912302 4.602836 8.847514 8.488368 2.828006 2.418087 8.051582 4.105973 4.476549 5.242838 5.819338 2.793276 3.560591 2.173197 6.629933 6.396276 3.436044 1.094531 3.911736 2.150482 3.397584 4.934676 5.399264 6.394489 4.048032 7.334995 4.334296 0.000000 4.949810 2.496284 11.768442 11.983712 5.843595 6.163172 11.267232 7.110954 8.055782 7.704342 9.389152 4.617389 7.471036 3.432390 9.814128 9.066939 2.165612 3.905698 1.088880 3.436608 2.169275 3.947379 7.237906 10.186977 8.126788 9.706552 2.509484 5.000114 0.000000 5.710029 2.773241 11.288345 10.877154 5.103971 4.605852 10.480711 6.473437 6.830873 7.579483 8.188369 4.684033 5.741118 3.410832 9.053803 8.795240 3.901311 2.151263 3.450108 1.085368 2.176377 2.600191 7.599761 8.684165 5.991755 9.711002 4.995995 2.463887 4.336950 0.000000 7.511489 2.098611 13.364866 12.900383 7.087821 6.533873 12.537609 8.494511 8.825951 9.605182 10.193081 6.551780 7.646973 5.134343 11.104669 10.849324 5.055131 4.203756 4.032422 2.869159 2.734827 1.093798 9.574118 10.636694 7.774505 11.764069 6.057253 4.743699 4.438128 2.412788 0.000000 7.386370 2.098155 13.511487 13.227194 7.276934 6.945784 12.769674 8.668349 9.166205 9.647961 10.535867 6.560141 8.127828 5.148972 11.324469 10.933266 5.063261 4.214807 4.038170 2.872689 2.740096 1.093691 9.493702 11.073544 8.391463 11.774821 6.061639 4.750773 4.440632 2.407357 1.815451 0.000000 8.259125 1.988660 14.595261 14.320006 8.274405 7.942232 13.856198 9.695045 10.212376 10.667233 11.601497 7.479444 9.146125 6.010228 12.395664 11.980310 5.576620 5.310774 4.299492 3.929642 3.252557 1.098823 10.472214 12.139152 9.388663 12.814526 6.451945 6.019812 4.321065 3.698203 1.807132 1.807125 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1643335 0.1005241 0.0936210</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-14.10061 -14.05557 -10.03803 -9.98548 -9.97692 -9.97278 -9.96467 -9.95726 -9.94673 -9.94636 -9.93840 -9.93515 -9.93085 -9.92828 -9.92523 -9.92237 -9.91718 -1.17298 -1.02316 -1.00511 -1.00228 -0.98197 -0.82761 -0.80625 -0.79274 -0.75618 -0.72238 -0.71731 -0.70545 -0.67428 -0.65467 -0.61181 -0.59285 -0.58247 -0.56833 -0.55018 -0.53123 -0.50900 -0.50336 -0.49511 -0.48450 -0.46359 -0.46143 -0.45729 -0.44048 -0.43960 -0.43752 -0.42457 -0.41669 -0.41435 -0.40400 -0.39930 -0.39129 -0.38646 -0.37867 -0.36233 -0.35867 -0.34161 -0.33593 -0.33247 -0.30222 -0.29875 -0.29068 -0.27614 -0.26747 -0.25900 -0.25499 -0.24862 -0.24559 -0.24202 -0.23592 -0.21417</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.12371 -0.10398 -0.07547 -0.05227 -0.03780 -0.01891 0.00430 0.03396 0.06797 0.07647 0.07842 0.08343 0.09040 0.09487 0.10933 0.11043 0.12375 0.13124 0.13380 0.14284 0.14661 0.15050 0.16100 0.16136 0.16579 0.17451 0.17715 0.19087 0.19283 0.20458 0.21017 0.21374 0.22103 0.22493 0.23300 0.24696 0.24891 0.25742 0.27075 0.27463 0.28056 0.28412 0.28765 0.29290 0.29817 0.30249 0.31037 0.31505 0.32366 0.32618 0.33839 0.34037 0.34574 0.35159 0.35839 0.36396 0.36695 0.37194 0.37642 0.38067 0.38364 0.38973 0.39036 0.39928 0.40559 0.41062 0.41793 0.42862 0.43715 0.43801 0.45224 0.45831 0.47495 0.47680 0.48509 0.49520 0.51091 0.52425 0.53122 0.54530 0.55606 0.56551 0.57270 0.58594 0.59389 0.61210 0.61687 0.62239 0.63595 0.64759 0.65336 0.67093 0.67887 0.68221 0.69621 0.70786 0.71840 0.72471 0.72948 0.74007 0.76895 0.77200 0.77624 0.80393 0.83654 0.85112 0.87357 0.88543 0.89150 0.90596 0.91200 0.92178 0.94376 0.94979 0.97158 0.99033 0.99471 0.99939 1.01769 1.02980 1.05194 1.06008 1.07479 1.09478 1.11225 1.12003 1.14902 1.16296 1.16936 1.18958 1.24006 1.26144 1.30080 1.32474 1.35678 1.39958 1.43236 1.46656 1.51358 1.57432 1.67357 1.77203 1.81331 22.23420 22.28933 22.47979 22.50236 22.51476 22.55279 22.55622 22.56052 22.57868 22.63535 22.65685 22.70410 22.71203 22.76249 22.77949 31.33819 31.43767 31.50322 41.46989 41.53011 41.54344 41.59942</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="242">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</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">33  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="242">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</array>
                     <array dataType="xsd:string"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.8227 9.5611 -4.6411</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.5953 4.0673 7.5280 -7.8227 9.5611 -4.6411</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">488.1831 -29.2288 -11.5349 -12.7995 -43.3597 48.4059 6.9574 -1.8559 2.6459 -19.5833</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13312.8996 -894.6272 -428.6355 -506.2148 507.1352 -64.9711 176.9064 11.9030 186.6523 -2197.7395 -2001.4683 -217.4057 -12.0005 3.7837 -3.1706</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>
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                                 z3="-1.136283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="6.523191"
                                 y3="0.159663"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-6.476971"
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                                 z3="-0.542539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-6.373148"
                                 y3="-1.045372"
                                 z3="0.714209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 x3="-0.176797"
                                 y3="-0.065094"
                                 z3="0.091331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="0.072978"
                                 y3="-1.230127"
                                 z3="0.865666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                           <atom elementType="C"
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                                 z3="-1.447882">
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H11N3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.17819999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H11N3O4/c1-22-13-5-2-10(3-6-13)15(19)17-14-7-4-12(18(20)21)8-11(14)9-16-17/h2-9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,17,18,16,19,20,10,11,13,14,9,15,21,8,12,6,5,7,1,3,4,2/E:(2,3)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,21.1/rA:33O1OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s3s4;s5;s8;s8;s9;s1s5;s6s9;s12;s7s11;s10s15;s14;s14;s17;s18;s2s19s20;s2;s10;s11;s13;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 6.373178 0.000000 7.026753 13.030550 0.000000 7.622808 12.971565 2.281064 0.000000 2.299324 6.704232 6.398544 6.304260 0.000000 3.628134 6.653300 7.016726 6.450552 1.421015 0.000000 6.658207 12.344516 1.291270 1.292434 5.642275 6.057319 0.000000 2.811273 8.086688 4.987899 5.015820 1.410747 2.330686 4.263470 0.000000 4.192895 8.819058 4.778290 4.169692 2.272952 2.309262 3.757532 1.437120 0.000000 2.875141 8.921847 4.178676 4.835528 2.589932 3.727194 3.797458 1.418069 2.491550 0.000000 5.269460 10.226978 3.641137 2.760861 3.616853 3.695258 2.482141 2.476916 1.410733 2.902281 0.000000 1.267241 5.713278 7.340664 7.553281 1.445962 2.530327 6.756076 2.537547 3.679001 3.208675 4.958611 0.000000 4.491241 7.970336 6.183630 5.307315 2.207135 1.341367 5.095514 2.292242 1.444818 3.651421 2.626254 3.598139 0.000000 2.411605 4.237136 8.796576 8.867886 2.568303 3.033096 8.151970 3.890221 4.814487 4.690925 6.182357 1.486915 4.336467 0.000000 5.254638 10.861771 2.380606 2.381422 4.161089 4.649695 1.483389 2.780307 2.397980 2.456037 1.405635 5.282692 3.813287 6.669610 0.000000 4.263072 10.296840 2.775053 3.661719 3.785693 4.680294 2.501131 2.410906 2.815446 1.403643 2.486334 4.588147 4.224423 6.060084 1.424459 0.000000 2.765748 3.667888 9.695516 10.009688 3.811470 4.452786 9.187087 4.994394 6.084222 5.517704 7.402597 2.457124 5.735909 1.431894 7.723026 6.921059 0.000000 3.741101 3.754281 9.517920 9.261939 3.120745 2.899447 8.718840 4.531176 5.094127 5.603221 6.504844 2.607259 4.223129 1.423526 7.248597 6.885869 2.449238 0.000000 4.162037 2.377618 11.070373 11.299599 5.022707 5.418397 10.523800 6.291056 7.279800 6.896848 8.639501 3.767894 6.750537 2.466661 9.050248 8.298485 1.396869 2.831043 0.000000 4.872835 2.491129 10.924037 10.649638 4.525697 4.236389 10.125372 5.936424 6.479996 6.973802 7.889510 3.872953 5.524902 2.462982 8.656361 8.277769 2.821537 1.408237 2.458240 0.000000 5.044934 1.392588 11.638391 11.597077 5.317187 5.334987 10.955067 6.695536 7.455502 7.536507 8.859965 4.328285 6.666783 2.847635 9.472009 8.907588 2.437594 2.448032 1.421436 1.418606 0.000000 7.462042 1.469248 13.811067 13.529124 7.413907 7.089408 13.021470 8.823785 9.361820 9.808392 10.768358 6.634131 8.335101 5.153751 11.552286 11.140295 4.890245 4.303716 3.729520 2.896172 2.454275 0.000000 2.286129 8.619467 4.847839 5.807190 2.929246 4.268275 4.684871 2.184423 3.478369 1.089272 3.991467 3.030065 4.473419 4.485692 3.455464 2.185414 5.049635 5.609491 6.446443 6.902933 7.264374 9.634778 0.000000 6.296227 10.910710 3.968678 2.420102 4.477884 4.266878 2.686153 3.485463 2.205648 3.994504 1.092769 5.880128 3.008385 7.003664 2.171811 3.468799 8.289353 7.158018 9.470295 8.502348 9.571301 11.337238 5.083766 0.000000 5.540035 8.398183 6.744805 5.520971 3.241643 2.103900 5.557709 3.358564 2.288025 4.677548 3.103807 4.571948 1.089143 5.116668 4.450072 5.096221 6.544571 4.737583 7.437016 5.909469 7.169796 8.583416 5.542977 3.104105 0.000000 4.810878 11.054366 2.410537 3.963277 4.735075 5.727351 2.679258 3.417468 3.907395 2.177742 3.453571 5.354361 5.316889 6.841238 2.170367 1.093109 7.556935 7.780582 8.951660 9.150751 9.676966 11.976795 2.542418 4.337989 6.184619 0.000000 2.364994 4.544482 9.384952 9.946412 4.042562 4.966623 9.015571 5.002537 6.254429 5.239923 7.475494 2.596737 6.154384 2.173566 7.594765 6.626738 1.094168 3.433364 2.167956 3.915558 3.435252 5.858898 4.583582 8.441700 7.066304 7.125994 0.000000 4.119068 4.651254 9.083249 8.595442 2.834096 2.145336 8.177630 4.176967 4.448262 5.423154 5.840316 2.864789 3.378622 2.175001 6.743246 6.587143 3.438631 1.090096 3.921135 2.168382 3.435759 4.959362 5.641008 6.377890 3.748804 7.564424 4.333385 0.000000 4.806401 2.559868 11.817882 12.187968 5.971459 6.468556 11.351789 7.173008 8.242889 7.642248 9.575472 4.635847 7.791410 3.465886 9.893609 9.044304 2.178726 3.924573 1.093783 3.440221 2.170262 4.026876 7.075015 10.444644 8.508421 9.612917 2.524708 5.014661 0.000000 5.848033 2.784177 11.540003 11.069508 5.192646 4.624083 10.656917 6.585742 6.930027 7.734187 8.318605 4.763049 5.807624 3.445342 9.215286 8.978254 3.915495 2.161970 3.456620 1.094028 2.192743 2.593493 7.771414 8.815881 5.997217 9.906877 5.009437 2.482134 4.350866 0.000000 7.553029 2.133520 13.680328 13.298210 7.310333 6.873332 12.846061 8.711599 9.156348 9.758880 10.548793 6.648940 8.069948 5.209166 11.392465 11.057202 5.124042 4.232380 4.100260 2.887065 2.780035 1.106461 9.656695 11.066002 8.247852 11.928791 6.130080 4.757423 4.524160 2.393846 0.000000 7.545947 2.133768 13.667618 13.288805 7.304225 6.870923 12.835190 8.703676 9.150025 9.748337 10.541210 6.642660 8.066797 5.204219 11.382417 11.045770 5.120777 4.226675 4.098375 2.881453 2.777274 1.106470 9.645251 11.059576 8.246907 11.915900 6.127044 4.751408 4.523835 2.387621 1.811409 0.000000 8.368526 2.050150 14.850474 14.612187 8.460867 8.179242 14.084472 9.867714 10.443165 10.809974 11.851441 7.614626 9.431511 6.127868 12.611059 12.158371 5.703808 5.367232 4.427115 3.965646 3.324159 1.099174 10.583360 12.431858 9.681372 12.968331 6.594500 6.054292 4.482175 3.687769 1.805006 1.805081 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1641406 0.0979486 0.0904014</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= 224 224 225 225 225 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 11935 NPrTT= 62623 LenC2= 9508 LenP2D= 30740.</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= 242 RedAO= T EigKep= 3.94D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 224 224 224 224 224 MxSgAt= 33 MxSgA2= 33.</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">-1041.47917704540</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.30816685939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.171010186009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.79841825829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.490251398904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.84969054606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051272287767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.91872541854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069034872483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.92607139298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007345974435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.92890228116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002830888186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.92961712864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000714847481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.92965629523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039166591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.92967189379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015598555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.92968770871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015814926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.92969142004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003711325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.92968929264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002127396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.92969181860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002525955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.92969196578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.92969197436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.92969197476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.92969197483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.92969197484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1041.92969197</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.038362483529e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.661717749285e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.967003336254e+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=      197212 IEndB=      197212 NGot=   402653184 MDV=   402531419</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402531419 LenY=   402472414</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">2.86135248e+00 -8.75504874e-01 7.42519486e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 8 8 7 7 7 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">-0.017773449 0.064049514 -0.030652550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011923972 0.000199762 -0.003525708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049063776 0.079100836 -0.026698703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036804919 -0.083637656 0.029298805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014017164 0.001679691 0.000592164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020416293 -0.017363965 0.005473191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.068297571 0.002459407 -0.001649753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010319148 -0.001712817 0.001270089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018431493 0.002467715 -0.000921829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016522679 0.009543736 -0.003569549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009633325 -0.010562721 0.003571376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005034553 -0.057354561 0.027520462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015489771 0.013444736 -0.004199666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006353318 -0.000633487 -0.002996787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011836945 0.006199487 -0.002460674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020838625 0.003274701 -0.000748416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007548773 0.008219914 -0.006435693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007107403 -0.005957585 0.009951024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000689506 -0.000545504 0.000958359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002050389 -0.001777998 0.003746628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000061548 0.007400391 -0.011327497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010171756 0.004033850 -0.008701728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002341828 -0.002443358 0.000821135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001384595 0.002088475 -0.000653078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005498790 -0.004773081 0.001463039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001126042 -0.002659143 0.000941684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000957131 -0.000049895 0.000523464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000310589 0.000164406 -0.002725877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002644666 0.000070098 -0.001212646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002192476 -0.002629137 0.004276074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001141284 -0.007782344 0.003188317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000298075 0.000109428 0.008636957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002628871 -0.004622896 0.006247386</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.083637656</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019347505</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">-1041.95139624514</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95335553173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001959286593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95336237563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006843902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95336271335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000337722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95336475472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002041363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95348018822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115433505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95348341423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003226007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95346990811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013506121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95348359537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013687264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95348463964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001044270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95348464068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95348464090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95348464094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95348464094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-1041.95348464</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.037262163370e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.622889701830e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.948338442807e+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=      197212 IEndB=      197212 NGot=   402653184 MDV=   402531419</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402531419 LenY=   402472414</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="242">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="242">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="242">-18.817241 -18.803039 -18.802384 -18.769504 -14.214018 -14.108534 -14.064670 -10.040108 -9.990265 -9.984856 -9.983323 -9.968753 -9.964995 -9.954554 -9.954191 -9.945540 -9.941656 -9.936932 -9.926100 -9.925773 -9.925448 -9.921423 -1.111989 -1.005560 -0.993478 -0.964596 -0.956581 -0.827254 -0.803209 -0.796813 -0.757035 -0.720589 -0.715763 -0.699029 -0.673695 -0.654404 -0.616494 -0.599833 -0.579759 -0.569917 -0.553873 -0.533004 -0.505126 -0.494756 -0.483709 -0.471539 -0.466554 -0.459508 -0.447098 -0.443803 -0.438194 -0.432579 -0.425993 -0.418232 -0.414036 -0.401335 -0.395747 -0.388334 -0.381756 -0.378553 -0.362274 -0.353566 -0.342458 -0.339514 -0.329450 -0.301528 -0.300328 -0.288897 -0.272140 -0.271010 -0.259768 -0.259041 -0.247256 -0.241255 -0.240322 -0.239642 -0.217891 -0.141029 -0.116125 -0.085355 -0.054846 -0.043752 -0.024653 0.005792 0.025366 0.050154 0.063327 0.075317 0.079552 0.081530 0.092875 0.097868 0.100568 0.119139 0.123309 0.131311 0.135678 0.141718 0.147646 0.151948 0.152490 0.163821 0.164990 0.169961 0.173228 0.187193 0.200791 0.204359 0.213230 0.214238 0.223713 0.224622 0.229244 0.244511 0.252650 0.265553 0.268151 0.276135 0.279975 0.282700 0.284940 0.289371 0.290564 0.300964 0.314177 0.317559 0.323961 0.329728 0.336341 0.343189 0.344915 0.350473 0.359912 0.362772 0.368962 0.370069 0.375417 0.382117 0.383321 0.387414 0.389213 0.396333 0.401920 0.403940 0.412473 0.426249 0.441905 0.447065 0.448228 0.472505 0.475942 0.477987 0.495707 0.508310 0.509593 0.526576 0.534168 0.544589 0.558151 0.567936 0.574378 0.579209 0.597867 0.609562 0.616040 0.632148 0.641008 0.648548 0.658764 0.671762 0.674359 0.679305 0.704303 0.714975 0.735215 0.736889 0.748253 0.752628 0.777880 0.781654 0.804242 0.838747 0.859077 0.872458 0.885441 0.887762 0.906114 0.928032 0.929137 0.951143 0.961643 0.973756 0.986186 0.993206 1.007210 1.027047 1.029996 1.042267 1.065220 1.076287 1.100162 1.122190 1.136943 1.160148 1.174259 1.194511 1.223694 1.257196 1.296749 1.308826 1.354012 1.391477 1.403687 1.454093 1.485677 1.502323 1.547777 1.699351 1.753801 1.762884 22.228642 22.298016 22.474458 22.494034 22.505808 22.549742 22.556405 22.559933 22.574138 22.631183 22.662783 22.688912 22.708506 22.744754 22.767575 31.342263 31.443286 31.484602 41.446122 41.533018 41.535163 41.556737</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="242">29.116258 29.116755 29.116836 29.116804 22.046806 22.044485 22.047348 15.956857 15.956854 15.953500 15.954694 15.958205 15.952638 15.952852 15.952777 15.954396 15.954427 15.953915 15.953913 15.953704 15.954447 15.954023 2.495724 2.069965 2.549023 2.397333 2.818029 1.619286 2.047201 1.608704 1.870464 1.718806 1.733164 1.627047 1.814388 1.812942 1.818204 1.669694 1.612731 1.657749 1.847237 1.411852 1.385607 2.170431 1.846791 1.693790 1.759469 1.628525 1.477562 1.247438 2.053176 1.183431 1.338545 1.591628 1.298584 1.645800 1.444046 1.384733 1.895972 1.228338 1.703449 1.176493 1.496618 1.361201 1.615146 2.011279 1.409690 1.594262 2.052998 2.416392 1.477640 2.367435 1.154827 2.550670 1.609893 2.479234 1.757951 2.458699 1.806006 1.790355 1.398174 1.851293 1.748358 2.053290 1.941423 2.640082 2.720106 1.207876 1.587478 1.888492 1.759951 1.878343 1.373517 1.984940 1.388065 1.648351 1.955724 1.699082 1.758303 1.705223 1.195994 1.859884 1.879635 1.577806 1.917746 2.158035 1.739189 1.300106 1.660996 1.108553 1.406703 1.261212 1.815125 1.893234 1.298232 2.190711 1.724542 1.342330 1.590623 1.570871 1.334086 1.835807 1.963640 1.963183 1.800804 1.350199 1.405333 1.371812 1.516131 2.035167 1.422654 2.307487 1.842416 1.890882 1.541717 2.123369 2.098669 1.515539 2.407023 1.595908 1.525493 2.434613 2.377357 1.481920 2.033045 2.318145 1.478880 2.676987 2.018687 2.152377 2.533054 1.517469 2.689378 2.467764 1.590279 2.012880 2.604678 2.322578 2.208164 2.347945 2.041965 2.707066 3.197470 2.884537 2.249304 2.691797 2.156223 2.039350 2.725829 2.227269 2.637856 2.328868 2.513821 2.358317 2.292224 2.421812 2.413720 2.738698 2.409667 2.661091 2.258770 2.555995 2.662319 2.842521 2.748877 2.617614 2.856702 2.933538 2.580562 2.758761 2.742504 2.895141 2.759766 2.905452 2.926153 2.802807 2.499025 2.945023 2.726615 2.903088 2.998163 2.910098 2.901271 3.016392 2.823798 2.976579 2.772660 2.751648 2.807772 2.793007 3.916519 3.108275 3.348726 3.428073 3.022196 3.872382 4.801132 5.107737 5.360632 5.366150 57.411924 57.409514 57.407948 57.390824 57.411310 57.404913 57.404924 57.403194 57.403521 57.397999 57.393969 57.398718 57.399137 57.383578 57.382115 80.067368 80.086310 80.054315 105.851782 105.842075 105.843882 105.838075</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.037262163370D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5478.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-16T10:37:03.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O N N N 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="33">-0.191001 -0.245200 -0.182969 -0.187763 -0.288621 0.009231 0.028768 0.310854 0.201274 -0.269052 -0.516115 0.137372 -0.430709 0.269696 0.376877 -0.363879 -0.335754 -0.295061 -0.362801 -0.394391 0.342533 -0.539357 0.307470 0.296816 0.281121 0.286674 0.265413 0.263186 0.264785 0.252310 0.229752 0.228628 0.249912</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="72">-14.10853 -14.06467 -10.04011 -9.99027 -9.98486 -9.98332 -9.96875 -9.96499 -9.95455 -9.95419 -9.94554 -9.94166 -9.93693 -9.92610 -9.92577 -9.92545 -9.92142 -1.11199 -1.00556 -0.99348 -0.96460 -0.95658 -0.82725 -0.80321 -0.79681 -0.75703 -0.72059 -0.71576 -0.69903 -0.67370 -0.65440 -0.61649 -0.59983 -0.57976 -0.56992 -0.55387 -0.53300 -0.50513 -0.49476 -0.48371 -0.47154 -0.46655 -0.45951 -0.44710 -0.44380 -0.43819 -0.43258 -0.42599 -0.41823 -0.41404 -0.40134 -0.39575 -0.38833 -0.38176 -0.37855 -0.36227 -0.35357 -0.34246 -0.33951 -0.32945 -0.30153 -0.30033 -0.28890 -0.27214 -0.27101 -0.25977 -0.25904 -0.24726 -0.24126 -0.24032 -0.23964 -0.21789</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.14103 -0.11613 -0.08535 -0.05485 -0.04375 -0.02465 0.00579 0.02537 0.05015 0.06333 0.07532 0.07955 0.08153 0.09287 0.09787 0.10057 0.11914 0.12331 0.13131 0.13568 0.14172 0.14765 0.15195 0.15249 0.16382 0.16499 0.16996 0.17323 0.18719 0.20079 0.20436 0.21323 0.21424 0.22371 0.22462 0.22924 0.24451 0.25265 0.26555 0.26815 0.27613 0.27998 0.28270 0.28494 0.28937 0.29056 0.30096 0.31418 0.31756 0.32396 0.32973 0.33634 0.34319 0.34491 0.35047 0.35991 0.36277 0.36896 0.37007 0.37542 0.38212 0.38332 0.38741 0.38921 0.39633 0.40192 0.40394 0.41247 0.42625 0.44190 0.44707 0.44823 0.47250 0.47594 0.47799 0.49571 0.50831 0.50959 0.52658 0.53417 0.54459 0.55815 0.56794 0.57438 0.57921 0.59787 0.60956 0.61604 0.63215 0.64101 0.64855 0.65876 0.67176 0.67436 0.67931 0.70430 0.71498 0.73521 0.73689 0.74825 0.75263 0.77788 0.78165 0.80424 0.83875 0.85908 0.87246 0.88544 0.88776 0.90611 0.92803 0.92914 0.95114 0.96164 0.97376 0.98619 0.99321 1.00721 1.02705 1.03000 1.04227 1.06522 1.07629 1.10016 1.12219 1.13694 1.16015 1.17426 1.19451 1.22369 1.25720 1.29675 1.30883 1.35401 1.39148 1.40369 1.45409 1.48568 1.50232 1.54778 1.69935 1.75380 1.76288 22.22864 22.29802 22.47446 22.49403 22.50581 22.54974 22.55641 22.55993 22.57414 22.63118 22.66278 22.68891 22.70851 22.74475 22.76758 31.34226 31.44329 31.48460 41.44612 41.53302 41.53516 41.55674</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="242">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  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">19  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">20  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">21  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">22  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">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="242">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="242">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="242">1.13251 0.85918 0.97242 0.86852 1.30317 1.04777 1.02727 0.42563 0.28144 0.33417 1.13234 0.85935 0.94716 0.89922 1.02638 1.16710 1.23477 0.22756 0.34489 0.41236 1.13276 0.85882 0.99179 0.92931 1.25083 1.00965 1.02481 0.38563 0.28673 0.33347 1.13276 0.85883 0.99120 0.92883 1.28606 0.98296 1.01742 0.40760 0.27339 0.32988 1.15934 0.83078 0.83595 0.76755 0.97883 0.98663 1.06888 0.15114 0.18985 0.31722 1.16006 0.82999 0.91234 0.81770 1.13805 0.82474 0.85963 0.16893 0.07979 0.20321 1.15967 0.83046 0.89398 0.65097 1.00536 0.94738 0.95486 0.17729 0.13019 0.23328 1.17434 0.81392 0.76500 0.34349 0.81658 0.91507 0.85625 -0.08072 -0.02432 0.09905 1.17429 0.81389 0.75155 0.47092 0.93197 0.86887 0.83790 -0.13224 -0.02498 0.12284 1.17436 0.81406 0.75504 0.54674 0.91743 0.88993 0.81433 -0.00634 0.16632 0.19553 1.17435 0.81397 0.75208 0.59358 0.92553 0.88893 0.80540 0.15674 0.18861 0.19725 1.17457 0.81387 0.79541 0.27061 0.90640 0.79933 0.76482 0.06252 0.10777 0.13983 1.17434 0.81406 0.76616 0.55119 0.85757 0.91224 0.84042 0.12537 0.18039 0.20236 1.17430 0.81392 0.74615 0.48349 0.87141 0.89417 0.85689 -0.06491 -0.05963 0.10605 1.17439 0.81400 0.76749 0.36415 0.76970 0.92301 0.88270 -0.07056 -0.11662 0.07749 1.17438 0.81403 0.75466 0.58143 0.93722 0.87438 0.79923 0.09359 0.14140 0.18647 1.17441 0.81400 0.75604 0.56175 0.92430 0.88011 0.79598 0.01122 0.17884 0.20077 1.17441 0.81389 0.75560 0.59220 0.93832 0.87540 0.78804 0.02094 0.14616 0.18086 1.17433 0.81408 0.74834 0.56121 0.93540 0.87314 0.82445 0.07771 0.15142 0.20008 1.17430 0.81407 0.74392 0.53911 0.91703 0.88461 0.84061 0.04467 0.17992 0.23758 1.17451 0.81398 0.78215 0.31430 0.76605 0.90994 0.84119 -0.02152 -0.01513 0.09790 1.17435 0.81431 0.74921 0.69115 0.91931 0.81834 0.89744 0.20004 0.11847 0.15333 0.50478 0.17943 0.50451 0.19527 0.51043 0.20888 0.50534 0.20473 0.50943 0.21312 0.50733 0.18774 0.51054 0.23081 0.51477 0.24090 0.51120 0.26079 0.51121 0.26092 0.51227 0.23597</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O N N N 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="33">-0.252084 -0.251133 -0.203804 -0.208931 -0.286159 0.005551 0.016553 0.321341 0.184989 -0.267404 -0.496441 0.164870 -0.424106 0.178179 0.414254 -0.356783 -0.297420 -0.285810 -0.360149 -0.375820 0.336615 -0.535931 0.315790 0.300218 0.280694 0.289922 0.277456 0.304928 0.258645 0.244333 0.228012 0.227867 0.251758</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">2.91086214e+00 -1.09473822e+00 7.63368023e-01</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">7.3987 -2.7825 1.9403</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.1393</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-142.2717 -120.9327 -124.7105</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.7303 7.1409 -5.3270</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.9667 8.3723 4.5945 -9.7303 7.1409 -5.3270</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">535.2321 -21.8163 -10.6978 2.9516 -67.2219 41.4366 -7.6618 -9.0690 1.6699 -16.9510</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13875.3585 -863.2213 -484.3515 -635.2110 415.6593 -53.2055 212.4453 -1.6423 245.0382 -2187.5304 -2156.1833 -202.6264 8.4062 -17.4145 -17.4440</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">-1041.9534846</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.561E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.169E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.6404444,6.2245753,3.415869,-7.2342407,5.3090915,-3.9604613</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H11N3O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.9108621 -1.0947382 0.763368</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.4646331"
                        y3="1.77023291"
                        z3="-1.13628275">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000102330 -0.000154306 0.000165237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000106622 -0.000047720 0.000062143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000030638 -0.000017933 0.000034038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000024021 0.000053395 -0.000008556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000018926 0.000164034 -0.000237009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000508915 0.000179705 0.000006149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000321781 -0.000026481 -0.000051027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000183799 0.000074046 0.000066044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000079240 -0.000037370 0.000058716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000077709 -0.000110902 0.000080602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000043431 -0.000030293 -0.000016698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000302820 -0.000211908 -0.000038098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000352908 -0.000092132 -0.000015342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000196812 0.000172721 -0.000058741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000249747 0.000008992 0.000014131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000017358 0.000060252 -0.000058045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000147521 -0.000101372 0.000097603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000182472 0.000164151 -0.000092266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000215405 -0.000029052 0.000014237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000036836 -0.000137835 0.000033750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000271104 0.000020435 -0.000007978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000065584 -0.000001574 -0.000009760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000015652 0.000019665 -0.000010352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000008842 0.000028782 0.000003756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000091233 0.000024780 -0.000016361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000014190 -0.000020528 0.000007227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000032505 0.000001896 -0.000003981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000009360 -0.000055302 0.000067394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000048795 -0.000010758 -0.000011159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000025334 0.000046427 -0.000038760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000012337 0.000041948 0.000013767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000022680 0.000005823 -0.000042149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001358 0.000018413 -0.000008512</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="6.52319061"
                        y3="0.15966286"
                        z3="0.01147138"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.476971"
                        y3="0.85543345"
                        z3="-0.5425391"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.37314818"
                        y3="-1.04537176"
                        z3="0.71420862"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.17679654"
                        y3="-0.06509389"
                        z3="0.09133098"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.07297805"
                        y3="-1.23012688"
                        z3="0.86566645"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.81903545"
                        y3="-0.07031733"
                        z3="0.0718583"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.56318729"
                        y3="0.14866632"
                        z3="-0.05844993"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.20572051"
                        y3="-0.9235384"
                        z3="0.65066369"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.31275683"
                        y3="1.15040958"
                        z3="-0.72596399"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.61247753"
                        y3="-1.01419452"
                        z3="0.70527743"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.86280047"
                        y3="0.77339865"
                        z3="-0.46272293"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.13101336"
                        y3="-1.72542818"
                        z3="1.18869378"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.30723237"
                        y3="0.48665505"
                        z3="-0.25702513"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.3371984"
                        y3="-0.01156622"
                        z3="0.03795035"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.712027"
                        y3="1.05617723"
                        z3="-0.66785982"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.19618832"
                        y3="1.41951785"
                        z3="-0.88140112"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.8746682"
                        y3="-0.59067841"
                        z3="0.48040036"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.58258712"
                        y3="1.28563577"
                        z3="-0.7754904"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.27120814"
                        y3="-0.7327701"
                        z3="0.59272863"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.13207513"
                        y3="0.20420188"
                        z3="-0.03451567"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.1554296"
                        y3="-0.93368842"
                        z3="0.76216946"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.81056704"
                        y3="1.95654683"
                        z3="-1.25931415"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.13776799"
                        y3="-1.81394972"
                        z3="1.2331089"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.19542748"
                        y3="-2.63143894"
                        z3="1.78971655"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.34610298"
                        y3="1.79729674"
                        z3="-1.1613939"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.75986826"
                        y3="2.24772589"
                        z3="-1.44788151"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.21457519"
                        y3="-1.31219584"
                        z3="0.96206364"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.26432925"
                        y3="1.99666537"
                        z3="-1.25091262"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.67454913"
                        y3="-1.57225553"
                        z3="1.16673052"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.89088225"
                        y3="-1.91756383"
                        z3="0.33059219"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.86793727"
                        y3="-0.90170098"
                        z3="1.83015881"/>
                  <atom elementType="H"
                        id="a33"
                        x3="8.23616513"
                        y3="-0.76044744"
                        z3="0.66126299"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.17819999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H11N3O4/c1-22-13-5-2-10(3-6-13)15(19)17-14-7-4-12(18(20)21)8-11(14)9-16-17/h2-9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,17,18,16,19,20,10,11,13,14,9,15,21,8,12,6,5,7,1,3,4,2/E:(2,3)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,21.1/rA:33O1OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s3s4;s5;s8;s8;s9;s1s5;s6s9;s12;s7s11;s10s15;s14;s14;s17;s18;s2s19s20;s2;s10;s11;s13;s16;s17;s18;s19;s20;s22;s22;s22;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000212070</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Nov-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H11N3O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.46463"
                        y3="1.77023"
                        z3="-1.13628"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.52319"
                        y3="0.15966"
                        z3="0.01147"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.47697"
                        y3="0.85543"
                        z3="-0.54254"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.37315"
                        y3="-1.04537"
                        z3="0.71421"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.1768"
                        y3="-0.06509"
                        z3="0.09133"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.07298"
                        y3="-1.23013"
                        z3="0.86567"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.81904"
                        y3="-0.07032"
                        z3="0.07186"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.56319"
                        y3="0.14867"
                        z3="-0.05845"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.20572"
                        y3="-0.92354"
                        z3="0.65066"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.31276"
                        y3="1.15041"
                        z3="-0.72596"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.61248"
                        y3="-1.01419"
                        z3="0.70528"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.8628"
                        y3="0.7734"
                        z3="-0.46272"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.13101"
                        y3="-1.72543"
                        z3="1.18869"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.30723"
                        y3="0.48666"
                        z3="-0.25703"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.3372"
                        y3="-0.01157"
                        z3="0.03795"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.71203"
                        y3="1.05618"
                        z3="-0.66786"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.19619"
                        y3="1.41952"
                        z3="-0.8814"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.87467"
                        y3="-0.59068"
                        z3="0.4804"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.58259"
                        y3="1.28564"
                        z3="-0.77549"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.27121"
                        y3="-0.73277"
                        z3="0.59273"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.13208"
                        y3="0.2042"
                        z3="-0.03452"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.15543"
                        y3="-0.93369"
                        z3="0.76217"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.81057"
                        y3="1.95655"
                        z3="-1.25931"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.13777"
                        y3="-1.81395"
                        z3="1.23311"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.19543"
                        y3="-2.63144"
                        z3="1.78972"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.3461"
                        y3="1.7973"
                        z3="-1.16139"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.75987"
                        y3="2.24773"
                        z3="-1.44788"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.21457"
                        y3="-1.3122"
                        z3="0.96206"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.26433"
                        y3="1.99667"
                        z3="-1.25091"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.67455"
                        y3="-1.57226"
                        z3="1.16673"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.89088"
                        y3="-1.91756"
                        z3="0.33059"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.86794"
                        y3="-0.9017"
                        z3="1.83016"/>
                  <atom elementType="H"
                        id="a33"
                        x3="8.23616"
                        y3="-0.76045"
                        z3="0.66126"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
               </bondArray>
               <formula concise="C15H11N3O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.17819999999983</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/C15H11N3O4/c1-22-13-5-2-10(3-6-13)15(19)17-14-7-4-12(18(20)21)8-11(14)9-16-17/h2-9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,17,18,16,19,20,10,11,13,14,9,15,21,8,12,6,5,7,1,3,4,2/E:(2,3)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,21.1/rA:33O1OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s3s4;s5;s8;s8;s9;s1s5;s6s9;s12;s7s11;s10s15;s14;s14;s17;s18;s2s19s20;s2;s10;s11;s13;s16;s17;s18;s19;s20;s22;s22;s22;/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-18761.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=000212070-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">000212070</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 14 14 14 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="33">15.9949146 15.9949146 15.9949146 15.9949146 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 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="33">0 0 0 0 2 2 2 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="33">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">0.000451 0.000120 0.031370 0.011990</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">-2.931316e-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">1595.3356008026</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">572</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.464633"
                                 y3="1.770233"
                                 z3="-1.136283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.523191"
                                 y3="0.159663"
                                 z3="0.011471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.476971"
                                 y3="0.855433"
                                 z3="-0.542539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.373148"
                                 y3="-1.045372"
                                 z3="0.714209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.176797"
                                 y3="-0.065094"
                                 z3="0.091331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.072978"
                                 y3="-1.230127"
                                 z3="0.865666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.819035"
                                 y3="-0.070317"
                                 z3="0.071858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.563187"
                                 y3="0.148666"
                                 z3="-0.05845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.205721"
                                 y3="-0.923538"
                                 z3="0.650664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.312757"
                                 y3="1.15041"
                                 z3="-0.725964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.612478"
                                 y3="-1.014195"
                                 z3="0.705277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.8628"
                                 y3="0.773399"
                                 z3="-0.462723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.131013"
                                 y3="-1.725428"
                                 z3="1.188694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.307232"
                                 y3="0.486655"
                                 z3="-0.257025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.337198"
                                 y3="-0.011566"
                                 z3="0.03795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.712027"
                                 y3="1.056177"
                                 z3="-0.66786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.196188"
                                 y3="1.419518"
                                 z3="-0.881401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.874668"
                                 y3="-0.590678"
                                 z3="0.4804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.582587"
                                 y3="1.285636"
                                 z3="-0.77549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.271208"
                                 y3="-0.73277"
                                 z3="0.592729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.132075"
                                 y3="0.204202"
                                 z3="-0.034516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.15543"
                                 y3="-0.933688"
                                 z3="0.762169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.810567"
                                 y3="1.956547"
                                 z3="-1.259314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.137768"
                                 y3="-1.81395"
                                 z3="1.233109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.195427"
                                 y3="-2.631439"
                                 z3="1.789717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.346103"
                                 y3="1.797297"
                                 z3="-1.161394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.759868"
                                 y3="2.247726"
                                 z3="-1.447882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.214575"
                                 y3="-1.312196"
                                 z3="0.962064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.264329"
                                 y3="1.996665"
                                 z3="-1.250913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.674549"
                                 y3="-1.572256"
                                 z3="1.166731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.890882"
                                 y3="-1.917564"
                                 z3="0.330592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.867937"
                                 y3="-0.901701"
                                 z3="1.830159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="8.236165"
                                 y3="-0.760447"
                                 z3="0.661263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H11N3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.17819999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H11N3O4/c1-22-13-5-2-10(3-6-13)15(19)17-14-7-4-12(18(20)21)8-11(14)9-16-17/h2-9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,17,18,16,19,20,10,11,13,14,9,15,21,8,12,6,5,7,1,3,4,2/E:(2,3)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,21.1/rA:33O1OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s3s4;s5;s8;s8;s9;s1s5;s6s9;s12;s7s11;s10s15;s14;s14;s17;s18;s2s19s20;s2;s10;s11;s13;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 6.373178 0.000000 7.026753 13.030550 0.000000 7.622808 12.971565 2.281064 0.000000 2.299325 6.704232 6.398543 6.304259 0.000000 3.628134 6.653301 7.016725 6.450551 1.421015 0.000000 6.658206 12.344516 1.291269 1.292435 5.642274 6.057319 0.000000 2.811273 8.086688 4.987899 5.015820 1.410746 2.330686 4.263470 0.000000 4.192895 8.819059 4.778289 4.169692 2.272952 2.309262 3.757531 1.437120 0.000000 2.875141 8.921848 4.178676 4.835528 2.589932 3.727194 3.797457 1.418070 2.491550 0.000000 5.269461 10.226979 3.641136 2.760860 3.616853 3.695259 2.482140 2.476917 1.410733 2.902282 0.000000 1.267240 5.713279 7.340663 7.553280 1.445963 2.530327 6.756075 2.537546 3.679001 3.208675 4.958612 0.000000 4.491241 7.970336 6.183630 5.307315 2.207135 1.341367 5.095514 2.292241 1.444819 3.651421 2.626255 3.598139 0.000000 2.411605 4.237136 8.796575 8.867886 2.568303 3.033095 8.151969 3.890220 4.814487 4.690925 6.182357 1.486915 4.336467 0.000000 5.254637 10.861771 2.380606 2.381423 4.161088 4.649694 1.483389 2.780307 2.397979 2.456036 1.405635 5.282691 3.813287 6.669609 0.000000 4.263072 10.296840 2.775053 3.661719 3.785693 4.680294 2.501131 2.410906 2.815446 1.403643 2.486334 4.588146 4.224423 6.060084 1.424458 0.000000 2.765747 3.667888 9.695516 10.009688 3.811471 4.452786 9.187086 4.994393 6.084222 5.517704 7.402597 2.457124 5.735909 1.431894 7.723025 6.921059 0.000000 3.741101 3.754281 9.517920 9.261939 3.120745 2.899447 8.718839 4.531175 5.094128 5.603220 6.504844 2.607259 4.223129 1.423526 7.248596 6.885868 2.449238 0.000000 4.162037 2.377618 11.070373 11.299599 5.022707 5.418397 10.523799 6.291056 7.279800 6.896848 8.639501 3.767894 6.750537 2.466661 9.050248 8.298485 1.396869 2.831042 0.000000 4.872835 2.491129 10.924037 10.649638 4.525698 4.236389 10.125372 5.936424 6.479997 6.973802 7.889510 3.872954 5.524901 2.462982 8.656360 8.277769 2.821537 1.408237 2.458240 0.000000 5.044934 1.392588 11.638391 11.597076 5.317187 5.334987 10.955067 6.695535 7.455503 7.536507 8.859966 4.328286 6.666782 2.847635 9.472008 8.907588 2.437594 2.448032 1.421436 1.418607 0.000000 7.462042 1.469248 13.811067 13.529124 7.413908 7.089409 13.021470 8.823785 9.361821 9.808393 10.768359 6.634131 8.335101 5.153751 11.552286 11.140295 4.890245 4.303716 3.729519 2.896172 2.454275 0.000000 2.286129 8.619467 4.847839 5.807190 2.929245 4.268275 4.684871 2.184423 3.478369 1.089272 3.991467 3.030064 4.473419 4.485692 3.455463 2.185414 5.049635 5.609491 6.446443 6.902932 7.264373 9.634778 0.000000 6.296228 10.910710 3.968678 2.420102 4.477884 4.266878 2.686153 3.485463 2.205648 3.994504 1.092769 5.880128 3.008386 7.003664 2.171812 3.468799 8.289353 7.158018 9.470295 8.502348 9.571301 11.337238 5.083767 0.000000 5.540035 8.398183 6.744806 5.520971 3.241643 2.103900 5.557710 3.358564 2.288026 4.677548 3.103808 4.571948 1.089144 5.116667 4.450073 5.096221 6.544571 4.737583 7.437016 5.909469 7.169795 8.583416 5.542978 3.104106 0.000000 4.810878 11.054366 2.410537 3.963277 4.735075 5.727351 2.679258 3.417469 3.907395 2.177741 3.453571 5.354361 5.316889 6.841238 2.170366 1.093109 7.556935 7.780581 8.951660 9.150751 9.676966 11.976796 2.542418 4.337990 6.184619 0.000000 2.364994 4.544482 9.384952 9.946412 4.042563 4.966623 9.015570 5.002537 6.254429 5.239923 7.475494 2.596737 6.154384 2.173566 7.594764 6.626737 1.094168 3.433364 2.167956 3.915558 3.435253 5.858898 4.583581 8.441700 7.066304 7.125994 0.000000 4.119069 4.651254 9.083249 8.595441 2.834096 2.145336 8.177629 4.176967 4.448263 5.423154 5.840316 2.864790 3.378621 2.175001 6.743245 6.587143 3.438632 1.090097 3.921136 2.168382 3.435759 4.959362 5.641008 6.377890 3.748803 7.564424 4.333385 0.000000 4.806401 2.559868 11.817882 12.187968 5.971459 6.468556 11.351788 7.173008 8.242890 7.642248 9.575472 4.635847 7.791409 3.465886 9.893608 9.044304 2.178726 3.924572 1.093783 3.440221 2.170262 4.026876 7.075015 10.444644 8.508421 9.612917 2.524709 5.014661 0.000000 5.848034 2.784178 11.540003 11.069507 5.192647 4.624083 10.656917 6.585742 6.930027 7.734187 8.318605 4.763050 5.807624 3.445343 9.215285 8.978254 3.915496 2.161971 3.456621 1.094029 2.192744 2.593494 7.771414 8.815881 5.997216 9.906877 5.009438 2.482135 4.350867 0.000000 7.553029 2.133520 13.680328 13.298209 7.310334 6.873332 12.846060 8.711598 9.156349 9.758880 10.548793 6.648940 8.069948 5.209166 11.392465 11.057202 5.124042 4.232380 4.100260 2.887065 2.780035 1.106461 9.656695 11.066002 8.247852 11.928791 6.130081 4.757423 4.524160 2.393846 0.000000 7.545947 2.133769 13.667618 13.288804 7.304226 6.870923 12.835189 8.703675 9.150025 9.748337 10.541210 6.642660 8.066796 5.204219 11.382416 11.045769 5.120777 4.226675 4.098375 2.881453 2.777274 1.106471 9.645250 11.059575 8.246907 11.915900 6.127044 4.751407 4.523836 2.387620 1.811410 0.000000 8.368526 2.050149 14.850474 14.612187 8.460867 8.179242 14.084471 9.867714 10.443165 10.809974 11.851442 7.614627 9.431511 6.127868 12.611059 12.158371 5.703808 5.367232 4.427115 3.965646 3.324159 1.099174 10.583359 12.431858 9.681371 12.968331 6.594500 6.054292 4.482175 3.687769 1.805007 1.805081 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H11N3O4</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="0.437518"
                                 y3="2.094343"
                                 z3="-0.009973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.484322"
                                 y3="0.081078"
                                 z3="0.007805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.510477"
                                 y3="1.045611"
                                 z3="0.018215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.420446"
                                 y3="-1.233625"
                                 z3="0.003002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.217173"
                                 y3="-0.109806"
                                 z3="-0.008157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.024149"
                                 y3="-1.510161"
                                 z3="-0.015304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.859277"
                                 y3="-0.06939"
                                 z3="0.00885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.601976"
                                 y3="0.159479"
                                 z3="-0.004672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.252262"
                                 y3="-1.122092"
                                 z3="-0.008595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.34426"
                                 y3="1.367729"
                                 z3="0.003475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.659633"
                                 y3="-1.219348"
                                 z3="-0.004715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.828467"
                                 y3="0.888916"
                                 z3="-0.008116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.183397"
                                 y3="-2.094196"
                                 z3="-0.015089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.270795"
                                 y3="0.527525"
                                 z3="-0.006166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.377061"
                                 y3="-0.010616"
                                 z3="0.003921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.744168"
                                 y3="1.265515"
                                 z3="0.008215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.166469"
                                 y3="1.644694"
                                 z3="-0.011024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.830444"
                                 y3="-0.781344"
                                 z3="0.002831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.551877"
                                 y3="1.466184"
                                 z3="-0.00647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.225935"
                                 y3="-0.970308"
                                 z3="0.008079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.093551"
                                 y3="0.152041"
                                 z3="0.003306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.108661"
                                 y3="-1.248876"
                                 z3="0.018493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.836243"
                                 y3="2.331278"
                                 z3="0.006134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.190706"
                                 y3="-2.174384"
                                 z3="-0.008256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.254376"
                                 y3="-3.181014"
                                 z3="-0.01995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.372851"
                                 y3="2.159718"
                                 z3="0.015011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.736136"
                                 y3="2.650664"
                                 z3="-0.017591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.165152"
                                 y3="-1.644878"
                                 z3="0.005368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.23874"
                                 y3="2.317401"
                                 z3="-0.009803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.623209"
                                 y3="-1.989635"
                                 z3="0.014824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.834859"
                                 y3="-1.824154"
                                 z3="-0.886131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.823552"
                                 y3="-1.815296"
                                 z3="0.925222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="8.190638"
                                 y3="-1.055289"
                                 z3="0.024231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H11N3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.17819999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H11N3O4/c1-22-13-5-2-10(3-6-13)15(19)17-14-7-4-12(18(20)21)8-11(14)9-16-17/h2-9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,17,18,16,19,20,10,11,13,14,9,15,21,8,12,6,5,7,1,3,4,2/E:(2,3)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,21.1/rA:33O1OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s3s4;s5;s8;s8;s9;s1s5;s6s9;s12;s7s11;s10s15;s14;s14;s17;s18;s2s19s20;s2;s10;s11;s13;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1641406 0.0979486 0.0904014</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= 11935 NPrTT= 62623 LenC2= 9508 LenP2D= 30740.</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= 242 RedAO= T EigKep= 3.94D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 223 223 223 223 224 MxSgAt= 33 MxSgA2= 33.</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">-1041.48151260481</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.72016899609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.761343608725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1039.14344116794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.576727828147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.69766588892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.554224720978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.92203172188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.224365832958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.93834121894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016309497062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.94538224627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007041027331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95091910587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005536859600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95292931269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002010206819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95326122240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000331909710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95336041713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099194730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95341078433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050367199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95341897414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008189815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95349135649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072382344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95349319615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001839663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95349095004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002246107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95349442459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003474544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95349629578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001871194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95349643243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95349643659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95349643672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95349643679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.95349643678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-1041.95349644</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.037262141723e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.622889632495e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.948338393532e+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=      197608 IEndB=      197608 NGot=   402653184 MDV=   402531023</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402531023 LenY=   402472018</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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 402652608 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 1.31D+03 1.82D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 7.49D+02 9.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 1.99D+00 1.13D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 2.09D-03 3.97D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 3.73D-07 7.21D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 2.59D-11 8.22D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 4.91D-15 8.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.10D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 517 with 102 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 234.32 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">422.493 -12.950 201.975 -0.072 0.091 78.501</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">758.514 -47.101 537.320 -0.341 0.609 118.929</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">PT3168.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-16T10:50:30.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-18.81723 -18.80305 -18.80240 -18.76949 -14.21403 -14.10854 -14.06468 -10.04010 -9.99026 -9.98487 -9.98333 -9.96875 -9.96500 -9.95456 -9.95419 -9.94555 -9.94166 -9.93692 -9.92609 -9.92577 -9.92544 -9.92142 -1.11200 -1.00556 -0.99347 -0.96459 -0.95659 -0.82726 -0.80321 -0.79681 -0.75704 -0.72059 -0.71576 -0.69903 -0.67370 -0.65440 -0.61649 -0.59984 -0.57976 -0.56992 -0.55387 -0.53300 -0.50512 -0.49476 -0.48371 -0.47155 -0.46656 -0.45951 -0.44710 -0.44380 -0.43820 -0.43257 -0.42600 -0.41824 -0.41403 -0.40133 -0.39575 -0.38833 -0.38175 -0.37855 -0.36227 -0.35356 -0.34246 -0.33952 -0.32945 -0.30152 -0.30032 -0.28889 -0.27214 -0.27102 -0.25977 -0.25905 -0.24726 -0.24126 -0.24032 -0.23964 -0.21789</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.14103 -0.11613 -0.08536 -0.05484 -0.04375 -0.02466 0.00579 0.02537 0.05015 0.06332 0.07533 0.07956 0.08153 0.09288 0.09787 0.10057 0.11914 0.12330 0.13131 0.13567 0.14172 0.14765 0.15195 0.15250 0.16381 0.16498 0.16998 0.17323 0.18719 0.20081 0.20435 0.21324 0.21426 0.22373 0.22462 0.22923 0.24452 0.25267 0.26558 0.26816 0.27612 0.27997 0.28269 0.28496 0.28936 0.29057 0.30097 0.31419 0.31755 0.32395 0.32974 0.33635 0.34319 0.34491 0.35048 0.35995 0.36275 0.36897 0.37010 0.37542 0.38212 0.38333 0.38745 0.38923 0.39632 0.40192 0.40397 0.41253 0.42627 0.44193 0.44708 0.44822 0.47251 0.47596 0.47803 0.49570 0.50830 0.50961 0.52655 0.53416 0.54458 0.55815 0.56792 0.57438 0.57919 0.59786 0.60957 0.61602 0.63215 0.64099 0.64850 0.65875 0.67178 0.67436 0.67930 0.70430 0.71495 0.73521 0.73689 0.74825 0.75263 0.77787 0.78165 0.80428 0.83875 0.85908 0.87246 0.88543 0.88777 0.90611 0.92803 0.92914 0.95114 0.96164 0.97374 0.98618 0.99318 1.00721 1.02704 1.03000 1.04224 1.06524 1.07632 1.10017 1.12220 1.13699 1.16018 1.17427 1.19450 1.22369 1.25720 1.29676 1.30883 1.35402 1.39148 1.40369 1.45410 1.48568 1.50232 1.54778 1.69936 1.75379 1.76292 22.22864 22.29802 22.47446 22.49403 22.50580 22.54974 22.55641 22.55994 22.57414 22.63118 22.66279 22.68891 22.70851 22.74475 22.76758 31.34225 31.44328 31.48460 41.44611 41.53303 41.53518 41.55672</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O N N N 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="33">-0.252156 -0.251125 -0.203774 -0.208906 -0.286276 0.005567 0.016549 0.321365 0.185044 -0.267481 -0.496437 0.165090 -0.424105 0.178233 0.414025 -0.356573 -0.297523 -0.285794 -0.360161 -0.375868 0.336552 -0.535958 0.315836 0.300230 0.280663 0.289857 0.277478 0.304970 0.258634 0.244385 0.228022 0.227884 0.251754</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O O N N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.252156 -0.251125 -0.203774 -0.208906 -0.286276 0.005567 0.016549 0.321365 0.185044 0.048355 -0.196207 0.165090 -0.143442 0.178233 0.414025 -0.066716 -0.020045 0.019175 -0.101527 -0.131483 0.336552 0.171702</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">2.90255966e+00 -1.35174707e+00 5.78572810e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.22493373e+02 -1.29502603e+01 2.01975236e+02 -7.24702008e-02 9.05342121e-02 7.85014854e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.0307 -0.0005 0.0005 0.0009 2.6230 7.4253 16.3744 31.2828 60.1017</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                        y3="1.15041"
                        z3="-0.725964"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.612478"
                        y3="-1.014195"
                        z3="0.705277"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.8628"
                        y3="0.773399"
                        z3="-0.462723"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.131013"
                        y3="-1.725428"
                        z3="1.188694"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.307232"
                        y3="0.486655"
                        z3="-0.257025"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.337198"
                        y3="-0.011566"
                        z3="0.03795"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.712027"
                        y3="1.056177"
                        z3="-0.66786"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.196188"
                        y3="1.419518"
                        z3="-0.881401"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.874668"
                        y3="-0.590678"
                        z3="0.4804"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.582587"
                        y3="1.285636"
                        z3="-0.77549"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.271208"
                        y3="-0.73277"
                        z3="0.592729"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.132075"
                        y3="0.204202"
                        z3="-0.034516"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.15543"
                        y3="-0.933688"
                        z3="0.762169"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.810567"
                        y3="1.956547"
                        z3="-1.259314"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.137768"
                        y3="-1.81395"
                        z3="1.233109"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.195427"
                        y3="-2.631439"
                        z3="1.789717"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.346103"
                        y3="1.797297"
                        z3="-1.161394"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.759868"
                        y3="2.247726"
                        z3="-1.447882"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.214575"
                        y3="-1.312196"
                        z3="0.962064"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.264329"
                        y3="1.996665"
                        z3="-1.250913"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.674549"
                        y3="-1.572256"
                        z3="1.166731"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.890882"
                        y3="-1.917564"
                        z3="0.330592"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.867937"
                        y3="-0.901701"
                        z3="1.830159"/>
                  <atom elementType="H"
                        id="a33"
                        x3="8.236165"
                        y3="-0.760447"
                        z3="0.661263"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.17819999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H11N3O4/c1-22-13-5-2-10(3-6-13)15(19)17-14-7-4-12(18(20)21)8-11(14)9-16-17/h2-9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,17,18,16,19,20,10,11,13,14,9,15,21,8,12,6,5,7,1,3,4,2/E:(2,3)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,21.1/rA:33O1OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s3s4;s5;s8;s8;s9;s1s5;s6s9;s12;s7s11;s10s15;s14;s14;s17;s18;s2s19s20;s2;s10;s11;s13;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
