<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000293815</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-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.0489"
                        y3="1.44724"
                        z3="-1.27377"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.73808"
                        y3="2.81865"
                        z3="0.44412"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.44681"
                        y3="-2.09869"
                        z3="-2.13244"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.65855"
                        y3="-0.88925"
                        z3="-2.08275"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.43107"
                        y3="0.77655"
                        z3="-0.61126"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.78573"
                        y3="-1.17359"
                        z3="-1.69797"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.82092"
                        y3="-2.01011"
                        z3="-0.17925"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.92497"
                        y3="0.94631"
                        z3="-0.34612"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.36832"
                        y3="-0.3683"
                        z3="-0.61998"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.21633"
                        y3="2.57616"
                        z3="-0.91629"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.42944"
                        y3="1.66068"
                        z3="0.75319"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.08839"
                        y3="2.08249"
                        z3="-0.27392"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.38415"
                        y3="-0.92861"
                        z3="0.18332"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.58821"
                        y3="0.08064"
                        z3="-0.14843"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.41008"
                        y3="1.07387"
                        z3="1.54718"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.89678"
                        y3="-0.21338"
                        z3="1.25757"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.55561"
                        y3="0.65947"
                        z3="0.68949"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.76104"
                        y3="-1.26813"
                        z3="-0.56488"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.64917"
                        y3="-0.11395"
                        z3="1.08253"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.75034"
                        y3="-1.43973"
                        z3="0.63291"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.73577"
                        y3="3.29909"
                        z3="-0.26274"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.02211"
                        y3="3.04235"
                        z3="-1.90638"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.06158"
                        y3="2.66206"
                        z3="0.97633"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.75037"
                        y3="-1.93542"
                        z3="-0.0534"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.79155"
                        y3="0.24122"
                        z3="-1.23694"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.81141"
                        y3="1.62158"
                        z3="2.40434"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.6761"
                        y3="-0.65036"
                        z3="1.88242"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.45477"
                        y3="1.69751"
                        z3="1.02754"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.03446"
                        y3="-1.7621"
                        z3="-1.22381"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.41467"
                        y3="0.30931"
                        z3="1.7307"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.5922"
                        y3="-2.07913"
                        z3="0.9193"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
               </bondArray>
               <formula concise="C13H11N3O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.15679999999986</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/C13H11N3O4/c17-13(15-10-4-3-7-14-8-10)9-20-12-6-2-1-5-11(12)16(18)19/h1-8,15H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,19,17,13,11,20,18,10,14,9,8,12,7,5,6,2,3,4,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:31OO1O1O1NNN2C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;;s1;s6s8;s1;s8;s2s5s10;s9;s5;s11;s13s15;s14;s7s14;s17;s7s19;s10;s10;s11;s13;s5;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4255.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=000293815.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000293815</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 16 14 14 14 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="31">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 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="31">0 0 0 0 2 2 2 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="31">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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 4 5 5 5 6 7 7 8 8 9 10 10 10 11 11 13 13 14 14 15 15 16 17 17 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">8 10 12 6 6 12 14 25 9 18 20 9 11 13 12 21 22 15 23 16 24 17 18 16 26 27 19 28 29 20 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.3708 1.4476 1.2164 1.2172 1.2245 1.3917 1.4274 1.0426 1.4663 1.35 1.3597 1.4141 1.4047 1.4111 1.5358 1.1043 1.1115 1.3916 1.0899 1.3887 1.0972 1.4046 1.4221 1.4063 1.0935 1.0903 1.3959 1.0963 1.0982 1.4036 1.0887 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">8 12 12 14 3 3 4 18 1 1 9 6 6 8 1 1 1 12 12 21 8 8 15 2 2 5 9 9 16 5 5 17 11 11 16 13 13 15 14 14 19 7 7 14 17 17 20 7 7 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">10 14 25 25 4 9 9 20 9 11 11 8 13 13 12 21 22 21 22 22 15 23 23 5 10 10 16 24 24 17 18 18 16 26 26 15 27 27 19 28 28 14 29 29 20 30 30 19 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">119.0428 125.3475 118.4412 116.1992 124.3508 117.6479 117.9842 118.4705 114.1438 124.9795 120.7785 121.8957 119.1092 118.9853 109.9515 112.7147 101.9834 111.2528 111.0372 109.5601 119.022 120.4141 120.563 125.4145 120.406 114.1703 120.1073 118.8058 121.0853 123.424 117.7723 118.8036 120.8215 119.6483 119.5295 120.1987 120.0518 119.7491 118.6326 120.7142 120.6531 122.2092 116.3326 121.458 119.3156 120.2035 120.4809 122.5683 115.8933 121.5384</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">10 10 8 8 8 14 14 25 25 12 12 25 25 3 3 4 4 20 20 18 18 1 1 11 11 1 1 9 9 6 6 8 8 1 1 21 21 22 22 8 8 23 23 9 9 24 24 5 5 18 18 5 5 17 17 11 11 26 26 14 14 28 28 17 17 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">8 8 10 10 10 12 12 12 12 14 14 14 14 9 9 9 9 18 18 20 20 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">9 11 12 21 22 2 10 2 10 17 18 17 18 8 13 8 13 14 29 19 31 6 13 6 13 15 23 15 23 16 24 16 24 2 5 2 5 2 5 16 26 16 26 15 27 15 27 19 28 19 28 7 29 7 29 13 27 13 27 20 30 20 30 7 31 7 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-161.0566 22.5385 88.3807 -36.3706 -153.7502 1.2659 -179.8394 179.9447 -1.1606 -1.9059 178.1631 179.3888 -0.5421 -158.7102 22.4423 22.7273 -156.1202 -0.1043 179.7501 -0.0286 -179.9765 8.1632 -172.9879 -175.2652 3.5836 173.9664 -5.6731 -2.2148 178.1457 176.3118 -3.2222 -2.5696 177.8964 -158.1112 22.9332 -32.5224 148.522 89.7855 -89.1702 -0.1812 -179.8812 179.4577 -0.2423 0.2349 -179.5149 179.7582 0.0083 179.9767 -0.0678 -0.093 179.8625 -179.8994 0.2536 0.1663 -179.6806 1.1738 -179.0755 -179.1258 0.6248 -0.0311 179.9333 -179.9866 -0.0222 0.0968 -179.9582 -179.8675 0.0775</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">159</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 10153 NPrTT= 53103 LenC2= 8920 LenP2D= 29085.</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= 222 RedAO= T EigKep= 5.90D-04 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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 159</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="87">0.00471 0.00822 0.00967 0.01281 0.01350 0.01557 0.01670 0.01734 0.01841 0.01921 0.01993 0.02035 0.02065 0.02074 0.02091 0.02094 0.02102 0.02111 0.02116 0.02120 0.02152 0.02190 0.02226 0.03440 0.05456 0.06257 0.07781 0.09374 0.11702 0.15103 0.15789 0.15951 0.15985 0.15999 0.16000 0.16001 0.16003 0.16025 0.16108 0.21918 0.22000 0.22231 0.22721 0.23189 0.23342 0.23548 0.24030 0.24630 0.24989 0.25066 0.25433 0.28066 0.31378 0.31744 0.32448 0.33521 0.33854 0.33916 0.34073 0.34214 0.34369 0.34416 0.34785 0.34963 0.35037 0.37913 0.39682 0.39988 0.41119 0.41637 0.42239 0.43186 0.44058 0.44542 0.45026 0.45542 0.46209 0.46566 0.47666 0.51596 0.53838 0.54778 0.61096 0.70988 0.89175 0.94838 0.97176</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.61469223D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00133088 0.00000402 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000084 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="149">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="149">2.63381 2.78616 2.39703 2.43279 2.45318 2.60633 2.68621 1.95878 2.78840 2.56829 2.58451 2.69648 2.67570 2.67101 2.91706 2.08350 2.08397 2.66493 2.06615 2.65751 2.06651 2.68461 2.69336 2.67582 2.06910 2.06639 2.66740 2.06234 2.07428 2.66928 2.06887 2.07008 2.10861 2.22095 2.03597 2.02617 2.14642 2.05634 2.07898 2.05356 2.04454 2.17031 2.06386 2.12519 2.04079 2.11684 1.96732 1.97721 1.82422 1.89306 1.90396 1.89505 2.09944 2.10041 2.08314 2.21136 2.06894 2.00212 2.08978 2.06943 2.12381 2.16330 2.05347 2.06642 2.11092 2.07837 2.09380 2.08426 2.09580 2.10309 2.06021 2.09539 2.12758 2.15479 2.02952 2.09888 2.08961 2.09802 2.09556 2.14178 2.02376 2.11764 -2.70025 0.54488 1.51587 -0.64209 -2.70191 0.01684 3.11549 -3.14000 -0.04136 -0.00850 3.13430 -3.13491 0.00789 -2.61098 0.55940 0.58655 -2.52626 -0.00158 3.13705 -0.00194 3.14123 0.17865 -2.99296 -3.05995 0.05161 3.01924 -0.10034 -0.01776 -3.13734 3.06355 -0.05862 -0.04941 3.11160 -2.89304 0.28775 -0.68915 2.49164 1.37206 -1.73033 -0.01799 3.13817 3.10180 -0.02522 0.01262 -3.12145 3.13418 0.00010 3.13954 -0.00347 -0.00326 3.13691 -3.13851 0.00615 0.00421 -3.13430 0.02080 -3.12835 -3.13549 -0.00145 0.00004 3.14058 -3.14011 0.00043 0.00271 -3.14054 -3.13783 0.00211</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="149">0.00015 0.00006 0.00004 -0.00032 0.00013 -0.00006 -0.00004 0.00000 0.00008 0.00000 -0.00001 -0.00005 -0.00002 -0.00008 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00002 -0.00004 -0.00002 -0.00003 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00005 -0.00009 0.00003 0.00006 0.00000 -0.00003 0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00007 -0.00008 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00008 -0.00002 0.00010 0.00001 0.00001 -0.00002 -0.00008 0.00005 0.00003 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="149">0.00003 0.00002 0.00004 -0.00005 0.00004 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00003 -0.00001 0.00003 0.00002 0.00003 0.00000 0.00001 0.00000 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00016 0.00005 0.00000 -0.00004 0.00003 0.00007 -0.00010 0.00000 0.00001 -0.00008 0.00006 -0.00003 0.00007 -0.00003 0.00001 -0.00007 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00004 0.00006 -0.00005 -0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00004 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 0.00041 0.00014 0.00016 0.00018 0.00003 0.00006 0.00053 0.00056 0.00041 0.00036 -0.00009 -0.00014 0.00020 0.00006 0.00023 0.00009 0.00002 -0.00004 -0.00005 -0.00004 -0.00026 -0.00011 -0.00036 -0.00022 0.00010 0.00011 0.00020 0.00021 0.00021 0.00013 0.00008 0.00000 -0.00041 -0.00044 -0.00048 -0.00050 -0.00047 -0.00050 -0.00005 -0.00001 -0.00006 -0.00002 0.00009 0.00003 0.00017 0.00011 -0.00008 -0.00014 -0.00003 -0.00009 0.00006 0.00013 0.00002 0.00009 -0.00010 -0.00004 -0.00013 -0.00008 0.00001 0.00002 0.00007 0.00008 0.00004 0.00003 0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="149">0.00043 0.00025 0.00006 -0.00047 0.00017 -0.00019 -0.00002 0.00000 0.00010 0.00001 -0.00004 -0.00011 -0.00004 -0.00019 0.00000 -0.00003 -0.00001 -0.00005 -0.00007 -0.00008 0.00006 -0.00010 -0.00006 -0.00007 -0.00001 -0.00002 -0.00007 0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00015 -0.00032 0.00016 0.00017 0.00009 -0.00003 -0.00005 -0.00003 0.00013 -0.00009 -0.00009 0.00022 -0.00024 0.00004 0.00021 0.00001 0.00015 -0.00005 -0.00014 -0.00021 0.00011 -0.00008 -0.00003 -0.00021 -0.00025 0.00052 0.00005 0.00011 -0.00016 -0.00025 0.00015 0.00010 -0.00010 0.00010 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00007 0.00002 0.00005 -0.00004 0.00000 0.00004 0.00006 0.00002 -0.00009 0.00119 0.00175 0.00100 0.00089 0.00103 -0.00108 0.00062 0.00001 0.00171 0.00156 0.00128 0.00048 0.00020 0.00195 0.00129 0.00165 0.00099 -0.00021 0.00013 -0.00007 -0.00001 -0.00068 0.00001 -0.00121 -0.00053 0.00015 0.00046 0.00071 0.00102 0.00057 0.00065 -0.00009 -0.00001 -0.00112 -0.00268 -0.00099 -0.00254 -0.00134 -0.00290 -0.00028 0.00006 -0.00059 -0.00025 0.00052 0.00047 0.00044 0.00038 -0.00054 -0.00085 -0.00025 -0.00056 0.00064 0.00028 0.00037 0.00002 -0.00034 -0.00029 -0.00069 -0.00063 0.00000 -0.00001 0.00032 0.00030 0.00017 0.00011 0.00018 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="149">0.00046 0.00027 0.00010 -0.00052 0.00021 -0.00023 0.00000 -0.00002 0.00011 0.00002 -0.00005 -0.00011 -0.00007 -0.00018 -0.00001 0.00000 -0.00002 -0.00001 -0.00005 -0.00005 0.00006 -0.00008 -0.00006 -0.00005 -0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00027 0.00017 0.00013 0.00012 0.00004 -0.00015 -0.00003 0.00014 -0.00017 -0.00003 0.00019 -0.00017 0.00000 0.00023 -0.00005 0.00018 -0.00003 -0.00012 -0.00021 0.00009 -0.00011 0.00001 -0.00015 -0.00030 0.00051 0.00006 0.00014 -0.00019 -0.00021 0.00011 0.00011 -0.00012 0.00012 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00006 0.00001 0.00005 -0.00005 0.00000 0.00004 0.00007 0.00002 -0.00009 0.00150 0.00217 0.00114 0.00104 0.00122 -0.00105 0.00068 0.00054 0.00227 0.00198 0.00164 0.00039 0.00006 0.00215 0.00135 0.00187 0.00108 -0.00018 0.00009 -0.00012 -0.00006 -0.00093 -0.00011 -0.00157 -0.00074 0.00024 0.00056 0.00091 0.00123 0.00078 0.00078 -0.00002 -0.00001 -0.00153 -0.00312 -0.00147 -0.00305 -0.00181 -0.00339 -0.00033 0.00004 -0.00065 -0.00028 0.00061 0.00050 0.00061 0.00050 -0.00062 -0.00098 -0.00028 -0.00065 0.00070 0.00042 0.00039 0.00010 -0.00044 -0.00033 -0.00082 -0.00071 0.00000 0.00001 0.00038 0.00038 0.00021 0.00014 0.00021 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="149">2.63426 2.78643 2.39713 2.43227 2.45339 2.60610 2.68621 1.95876 2.78851 2.56830 2.58446 2.69636 2.67563 2.67083 2.91705 2.08349 2.08395 2.66492 2.06611 2.65746 2.06656 2.68452 2.69331 2.67577 2.06909 2.06637 2.66735 2.06238 2.07428 2.66929 2.06887 2.07007 2.10861 2.22067 2.03614 2.02630 2.14655 2.05638 2.07883 2.05353 2.04468 2.17014 2.06383 2.12537 2.04061 2.11685 1.96754 1.97716 1.82440 1.89303 1.90384 1.89484 2.09953 2.10030 2.08315 2.21121 2.06864 2.00263 2.08984 2.06957 2.12361 2.16309 2.05357 2.06652 2.11081 2.07848 2.09380 2.08427 2.09579 2.10310 2.06018 2.09541 2.12759 2.15472 2.02953 2.09893 2.08956 2.09802 2.09560 2.14185 2.02378 2.11755 -2.69875 0.54704 1.51701 -0.64105 -2.70070 0.01579 3.11616 -3.13946 -0.03909 -0.00652 3.13594 -3.13452 0.00795 -2.60883 0.56075 0.58842 -2.52518 -0.00176 3.13714 -0.00206 3.14117 0.17772 -2.99307 -3.06152 0.05087 3.01948 -0.09977 -0.01686 -3.13611 3.06433 -0.05784 -0.04943 3.11159 -2.89457 0.28464 -0.69062 2.48859 1.37025 -1.73372 -0.01832 3.13822 3.10115 -0.02550 0.01323 -3.12095 3.13478 0.00060 3.13893 -0.00445 -0.00354 3.13626 -3.13781 0.00657 0.00460 -3.13420 0.02036 -3.12868 -3.13631 -0.00216 0.00005 3.14059 -3.13972 0.00081 0.00292 -3.14040 -3.13762 0.00225</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">0.000323 0.000041 0.005697 0.001330</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">-5.175737e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 4 5 5 5 6 7 7 8 8 9 10 10 10 11 11 13 13 14 14 15 15 16 17 17 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">8 10 12 6 6 12 14 25 9 18 20 9 11 13 12 21 22 15 23 16 24 17 18 16 26 27 19 28 29 20 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.3937 1.4744 1.2685 1.2874 1.2982 1.3792 1.4215 1.0365 1.4756 1.3591 1.3677 1.4269 1.4159 1.4134 1.5436 1.1025 1.1028 1.4102 1.0934 1.4063 1.0935 1.4206 1.4253 1.416 1.0949 1.0935 1.4115 1.0913 1.0977 1.4125 1.0948 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0003|-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|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">8 12 12 14 3 3 4 18 1 1 9 6 6 8 1 1 1 12 12 21 8 8 15 2 2 5 9 9 16 5 5 17 11 11 16 13 13 15 14 14 19 7 7 14 17 17 20 7 7 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">10 14 25 25 4 9 9 20 9 11 11 8 13 13 12 21 22 21 22 22 15 23 23 5 10 10 16 24 24 17 18 18 16 26 26 15 27 27 19 28 28 14 29 29 20 30 30 19 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">120.8147 127.251 116.6528 116.091 122.9811 117.8194 119.117 117.6603 117.1436 124.3496 118.2506 121.7643 116.9284 121.2862 112.7191 113.2859 104.5201 108.4644 109.0889 108.5786 120.2888 120.3445 119.3549 126.7015 118.5415 114.7131 119.7356 118.5695 121.6852 123.9481 117.655 118.3969 120.9471 119.0817 119.966 119.4196 120.0806 120.4984 118.0415 120.0571 121.9014 123.4602 116.2828 120.2568 119.7257 120.2077 120.0667 122.715 115.953 121.3319</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-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 =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">10 10 8 8 8 14 14 25 25 12 12 25 25 3 3 4 4 20 20 18 18 1 1 11 11 1 1 9 9 6 6 8 8 1 1 21 21 22 22 8 8 23 23 9 9 24 24 5 5 18 18 5 5 17 17 11 11 26 26 14 14 28 28 17 17 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">8 8 10 10 10 12 12 12 12 14 14 14 14 9 9 9 9 18 18 20 20 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">9 11 12 21 22 2 10 2 10 17 18 17 18 8 13 8 13 14 29 19 31 6 13 6 13 15 23 15 23 16 24 16 24 2 5 2 5 2 5 16 26 16 26 15 27 15 27 19 28 19 28 7 29 7 29 13 27 13 27 20 30 20 30 7 31 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-154.7129 31.2191 86.8531 -36.789 -154.8083 0.9651 178.5042 -179.909 -2.3699 -0.4869 179.5821 -179.6171 0.4519 -149.5979 32.051 33.6068 -144.7442 -0.0905 179.7397 -0.1111 179.9791 10.2361 -171.4842 -175.3224 2.9573 172.9895 -5.7488 -1.0178 -179.7561 175.5284 -3.3589 -2.831 178.2816 -165.7589 16.4871 -39.4855 142.7604 78.6134 -99.1407 -1.0306 179.804 177.7202 -1.4452 0.7234 -178.8457 179.5751 0.006 179.8826 -0.1986 -0.187 179.7319 -179.8236 0.3526 0.2415 -179.5822 1.1917 -179.2411 -179.6503 -0.083 0.0024 179.9419 -179.9148 0.0247 0.1553 -179.9396 -179.7842</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.048898"
                                 y3="1.447236"
                                 z3="-1.273771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.738083"
                                 y3="2.818647"
                                 z3="0.444118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.446812"
                                 y3="-2.098693"
                                 z3="-2.132435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.658552"
                                 y3="-0.889252"
                                 z3="-2.08275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.431071"
                                 y3="0.776552"
                                 z3="-0.611257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.785734"
                                 y3="-1.173593"
                                 z3="-1.697968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.820916"
                                 y3="-2.010113"
                                 z3="-0.17925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.924972"
                                 y3="0.946312"
                                 z3="-0.346115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.368316"
                                 y3="-0.368299"
                                 z3="-0.619978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.216327"
                                 y3="2.576158"
                                 z3="-0.916293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.429439"
                                 y3="1.660679"
                                 z3="0.753193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.088389"
                                 y3="2.082491"
                                 z3="-0.273923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.384148"
                                 y3="-0.928613"
                                 z3="0.183318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.588208"
                                 y3="0.080637"
                                 z3="-0.148433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.410083"
                                 y3="1.073874"
                                 z3="1.54718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.896778"
                                 y3="-0.213377"
                                 z3="1.257565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.555614"
                                 y3="0.659471"
                                 z3="0.689486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.761044"
                                 y3="-1.268133"
                                 z3="-0.564884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.649172"
                                 y3="-0.113948"
                                 z3="1.082528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.75034"
                                 y3="-1.43973"
                                 z3="0.632914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.735769"
                                 y3="3.299089"
                                 z3="-0.262738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.022113"
                                 y3="3.042346"
                                 z3="-1.90638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.061576"
                                 y3="2.662063"
                                 z3="0.976326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.750372"
                                 y3="-1.935418"
                                 z3="-0.053399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.791551"
                                 y3="0.241215"
                                 z3="-1.23694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.811407"
                                 y3="1.621577"
                                 z3="2.404337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.676102"
                                 y3="-0.650362"
                                 z3="1.88242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.454769"
                                 y3="1.697507"
                                 z3="1.027537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.034465"
                                 y3="-1.7621"
                                 z3="-1.223808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.414668"
                                 y3="0.309305"
                                 z3="1.730703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.592204"
                                 y3="-2.07913"
                                 z3="0.919297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H11N3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.15679999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11N3O4/c17-13(15-10-4-3-7-14-8-10)9-20-12-6-2-1-5-11(12)16(18)19/h1-8,15H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,19,17,13,11,20,18,10,14,9,8,12,7,5,6,2,3,4,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:31OO1O1O1NNN2C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;;s1;s6s8;s1;s8;s2s5s10;s9;s5;s11;s13s15;s14;s7s14;s17;s7s19;s10;s10;s11;s13;s5;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5476498 0.2141297 0.1829963</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                           <atom elementType="N"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.362341"
                                 y3="-0.377112"
                                 z3="-0.598506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.181741"
                                 y3="2.644145"
                                 z3="-0.881639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.561571"
                                 y3="1.674438"
                                 z3="0.707248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.146703"
                                 y3="2.149329"
                                 z3="-0.270716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.385903"
                                 y3="-0.980631"
                                 z3="0.166934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.593137"
                                 y3="0.105294"
                                 z3="-0.1094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.554339"
                                 y3="1.055793"
                                 z3="1.49491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.98038"
                                 y3="-0.266871"
                                 z3="1.222777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.662387"
                                 y3="0.677521"
                                 z3="0.630502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.678678"
                                 y3="-1.270915"
                                 z3="-0.470121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.751908"
                                 y3="-0.1524"
                                 z3="0.971934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.750819"
                                 y3="-1.508152"
                                 z3="0.575504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.649675"
                                 y3="3.349482"
                                 z3="-0.175148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.030941"
                                 y3="3.178504"
                                 z3="-1.822579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.278917"
                                 y3="2.70961"
                                 z3="0.916928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.681558"
                                 y3="-2.006143"
                                 z3="-0.071312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.727627"
                                 y3="0.283594"
                                 z3="-1.047018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.007049"
                                 y3="1.617657"
                                 z3="2.318447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.759524"
                                 y3="-0.735071"
                                 z3="1.830585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.627013"
                                 y3="1.729936"
                                 z3="0.917215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.87305"
                                 y3="-1.742423"
                                 z3="-1.047619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.595368"
                                 y3="0.252062"
                                 z3="1.54077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.582017"
                                 y3="-2.175849"
                                 z3="0.827052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H11N3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.15679999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11N3O4/c17-13(15-10-4-3-7-14-8-10)9-20-12-6-2-1-5-11(12)16(18)19/h1-8,15H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,19,17,13,11,20,18,10,14,9,8,12,7,5,6,2,3,4,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:31OO1O1O1NNN2C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;;s1;s6s8;s1;s8;s2s5s10;s9;s5;s11;s13s15;s14;s7s14;s17;s7s19;s10;s10;s11;s13;s5;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 3.663678 0.000000 4.006689 7.141744 0.000000 2.733649 5.155319 2.272022 0.000000 2.717710 2.366923 5.138141 2.979518 0.000000 2.848290 5.862860 1.287378 1.298167 3.910750 0.000000 6.112202 5.401505 6.489954 4.625213 3.709421 5.703502 0.000000 1.393750 4.383773 3.625725 2.938823 3.398917 2.535771 6.449440 0.000000 2.406918 5.488206 2.368048 2.393047 3.984444 1.475559 6.337813 1.426914 0.000000 1.474371 2.421341 5.427282 3.837749 2.462768 4.217796 6.168270 2.494316 3.736733 0.000000 2.484827 4.636521 4.782114 4.304360 4.266553 3.808919 7.368114 1.415921 2.439988 3.021338 0.000000 2.512880 1.268454 5.890552 3.916677 1.379211 4.618017 4.946842 3.320629 4.336328 1.543642 3.864354 0.000000 3.712474 6.586591 2.798468 3.571603 5.193599 2.462547 7.203477 2.475613 1.413439 4.950268 2.832111 5.525640 0.000000 4.106116 2.999972 5.874022 3.693529 1.421482 4.751164 2.452447 4.637608 5.002869 3.839539 5.449783 2.509238 6.083133 0.000000 3.751989 5.870571 5.001995 5.037818 5.385631 4.275512 8.091338 2.451065 2.802938 4.421003 1.410220 5.139363 2.436988 6.424073 0.000000 4.238464 6.750096 4.192722 4.755792 5.792471 3.761512 8.032821 2.852612 2.438703 5.228024 2.459160 5.861358 1.406293 6.717464 1.415983 0.000000 5.177569 2.929375 7.272900 5.106539 2.508833 6.127918 2.852583 5.712930 6.238594 4.575095 6.303759 3.050750 7.255532 1.420632 7.278147 7.723636 0.000000 4.756126 4.404824 5.455651 3.424909 2.435716 4.540209 1.359079 5.149318 5.121254 4.866111 6.125481 3.752969 6.104854 1.425267 6.937249 6.943851 2.444475 0.000000 6.469202 4.299264 8.089857 5.986516 3.763461 7.046451 2.440063 6.930800 7.288986 5.966346 7.542836 4.454171 8.219365 2.428165 8.409933 8.736640 1.411525 2.762043 0.000000 6.828934 5.336437 7.718702 5.755261 4.197296 6.833217 1.367664 7.211309 7.297574 6.610217 7.976044 5.204124 8.164033 2.779908 8.740410 8.842712 2.442309 2.333105 1.412522 0.000000 2.162079 2.604045 6.095577 4.722277 3.293596 4.905790 6.965755 2.720878 4.123101 1.102539 2.690677 2.162515 5.133599 4.587473 4.060441 5.111341 5.136372 5.702018 6.538813 7.302425 0.000000 2.050661 2.858511 5.850618 4.263203 3.037360 4.731252 6.635766 3.310667 4.457416 1.102788 3.922162 2.170807 5.738587 4.352523 5.325961 6.102089 5.045783 5.351354 6.418081 7.070558 1.790670 0.000000 2.764448 4.198801 5.749690 5.025855 4.406153 4.709973 7.748083 2.182769 3.439673 2.763563 1.093362 3.668690 3.925021 5.618961 2.166997 3.442087 6.285739 6.507399 7.591221 8.205076 2.063128 3.613890 0.000000 4.563373 7.476782 2.476588 3.816763 5.864726 2.629578 7.410511 3.452404 2.161483 5.876268 3.925201 6.373367 1.093548 6.620529 3.441610 2.188384 7.850358 6.414999 8.697590 8.471797 6.155145 6.612877 5.018201 0.000000 2.206932 3.247862 4.128097 1.957783 1.036541 2.921031 3.919156 2.853749 3.191488 2.535054 3.978783 2.063792 4.471361 2.095483 5.039139 5.255502 3.403244 2.560451 4.523395 4.693507 3.472288 3.076909 4.333814 5.063181 0.000000 4.641896 6.347658 6.074366 6.106710 6.188442 5.369935 8.914329 3.436209 3.897791 5.091876 2.165315 5.792029 3.430151 7.193339 1.094921 2.180058 7.909061 7.798648 9.036898 9.460907 4.526499 5.990801 2.478518 4.353024 5.960137 0.000000 5.331133 7.744532 4.860947 5.685691 6.806208 4.631588 8.814960 3.946081 3.431487 6.303282 3.449437 6.900634 2.171376 7.650580 2.184569 1.093484 8.623468 7.804309 9.567870 9.623903 6.131672 7.184026 4.342120 2.528804 6.279101 2.517848 0.000000 5.190879 2.226400 7.820765 5.661898 2.771011 6.606013 3.943871 5.777902 6.527589 4.310250 6.192393 2.781907 7.555864 2.182269 7.236022 7.871025 1.091344 3.439352 2.193530 3.444549 4.701727 4.747268 5.986632 8.267447 3.789005 7.762406 8.788885 0.000000 4.415553 4.926518 4.466119 2.549371 2.656399 3.669228 2.091198 4.742490 4.472618 4.846822 5.866886 4.034462 5.450876 2.193818 6.614455 6.449387 3.445859 1.097661 3.859351 3.312244 5.749160 5.311257 6.396786 5.645918 2.327389 7.562810 7.299990 4.358237 0.000000 7.353026 4.765194 9.162555 7.053804 4.675483 8.097444 3.419571 7.820455 8.264230 6.705603 8.321873 5.164468 9.168979 3.428993 9.185055 9.595070 2.178536 3.856192 1.094801 2.177924 7.179063 7.130150 8.272430 9.682957 5.512944 9.730162 10.405874 2.539165 4.953118 0.000000 7.906756 6.369207 8.560958 6.692256 5.290644 7.754623 2.093277 8.254296 8.269250 7.705379 9.008723 6.291603 9.071267 3.874785 9.714039 9.759110 3.444609 3.306197 2.191898 1.095439 8.388544 8.155004 9.255813 9.308581 5.755528 10.419459 10.489538 4.368676 4.178359 2.530676 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5352533 0.2120157 0.1782491</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= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 10153 NPrTT= 53103 LenC2= 8891 LenP2D= 28912.</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= 222 RedAO= T EigKep= 6.41D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31.</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">-965.407105605494</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.427843247879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020737642385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.232317058196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.195526189683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.569557122658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.337240064462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.735169407704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165612285046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.415320875762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.319848531942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.776104946316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.360784070554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.815313068419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039208122103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.822165281848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006852213429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.823460010869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001294729022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.823502244572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042233703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.823509398896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007154324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.823568461874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059062978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.823537770171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000030691703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.823571570615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033800444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.823572966426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001395811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.823573305261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000338835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.823573360739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.823573373782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.823573374512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.823573374642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.823573374611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</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">-965.823573375</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.625289393482e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.242182087950e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.820780514554e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=312081681.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169128 IEndB=      169128 NGot=   939524096 MDV=   632987088</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987088 LenY=   632937363</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.57608013e+00 1.39442286e+00 1.15928142e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 8 8 8 7 7 7 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">-0.002242574 0.009534674 -0.006578754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036599346 0.046659269 0.041580689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.055094753 -0.074048655 -0.034192740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.090091365 0.013986327 -0.030717253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000126635 -0.005757637 -0.003656084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026704766 0.043302831 0.051623924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001398323 -0.009955491 -0.003149264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002906187 -0.007633781 -0.006629217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015667058 0.003326551 0.018219814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001220909 0.006167403 -0.014440465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004839779 0.005476574 -0.001644994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031716828 -0.040303303 -0.036127235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002832269 -0.014627301 -0.012768277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016061088 0.001142599 -0.010244871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007089837 0.002272194 0.010947178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009048475 0.000064748 0.010012602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001173702 0.016349571 0.007071589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001385929 0.002263023 -0.000070322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006681499 -0.003439996 0.003030645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005726641 -0.005303914 0.001636151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005754790 0.000995547 -0.000992215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003681850 0.003043620 0.007413195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001120368 0.001304627 0.001581114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001394841 0.001681309 0.000034683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001412292 0.005901407 0.005577247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000095570 0.000849781 0.000728386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001561164 -0.001431150 0.001196789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000689673 -0.004191610 -0.002100976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000755664 0.001352833 0.000124783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003096277 0.001045664 0.002331314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000297043 -0.000027715 0.000202566</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.090091365</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019805175</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-965.847182668060</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.847224060948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041392888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.847216766988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007293960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.847224320193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007553205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.847224568558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000248365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.847224620479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.847224622801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.847224622900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.847224622957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.847224622930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-965.847224623</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.614851383561e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.205288625744e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.803024644050e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=312081681.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169128 IEndB=      169128 NGot=   939524096 MDV=   632987088</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987088 LenY=   632937363</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="222">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="222">-18.838060 -18.822179 -18.821920 -18.758680 -14.233734 -14.053152 -13.999834 -10.025669 -10.024077 -9.997031 -9.993986 -9.966118 -9.957989 -9.956749 -9.953517 -9.947374 -9.936910 -9.932706 -9.919251 -9.917634 -1.130968 -1.018956 -0.973713 -0.969291 -0.882240 -0.857761 -0.835382 -0.765151 -0.742335 -0.727322 -0.704448 -0.685647 -0.659096 -0.607635 -0.592534 -0.581171 -0.569879 -0.534180 -0.530491 -0.506448 -0.501521 -0.494257 -0.476091 -0.462817 -0.459340 -0.457464 -0.442837 -0.439170 -0.431046 -0.424556 -0.396986 -0.394021 -0.382143 -0.378024 -0.373079 -0.362662 -0.356376 -0.347811 -0.335749 -0.334047 -0.318224 -0.289663 -0.287926 -0.283669 -0.275307 -0.256271 -0.254304 -0.252309 -0.223417 -0.212863 -0.199672 -0.156079 -0.080823 -0.073296 -0.069248 -0.058000 -0.020946 0.006576 0.039134 0.053569 0.063335 0.076555 0.089399 0.098840 0.103975 0.109361 0.117021 0.122716 0.133112 0.134340 0.142986 0.148294 0.154995 0.158564 0.175184 0.181676 0.187661 0.193885 0.196128 0.205913 0.216064 0.227292 0.232632 0.240483 0.250627 0.257176 0.259871 0.266574 0.270326 0.279517 0.281354 0.292063 0.294002 0.298845 0.308356 0.322358 0.327795 0.329684 0.334706 0.337751 0.343222 0.351066 0.354491 0.361266 0.367544 0.370997 0.373218 0.378511 0.392856 0.396375 0.402106 0.406574 0.413740 0.428794 0.433819 0.442071 0.447716 0.459953 0.471672 0.480910 0.494696 0.521419 0.523143 0.543432 0.555190 0.562889 0.571435 0.580861 0.586668 0.594707 0.610350 0.617480 0.624964 0.632603 0.635914 0.644197 0.654268 0.659314 0.672563 0.702182 0.719322 0.750208 0.767709 0.780742 0.791609 0.804120 0.832895 0.863851 0.877701 0.884653 0.899035 0.904336 0.917383 0.927491 0.938555 0.948988 0.951794 0.966893 0.982356 1.004892 1.039390 1.054214 1.074668 1.107477 1.116590 1.151962 1.157035 1.193191 1.242977 1.264331 1.281462 1.306407 1.330516 1.363164 1.391583 1.423972 1.461906 1.474913 1.551104 1.676252 1.712714 1.771925 22.213476 22.312042 22.403301 22.492267 22.510336 22.533907 22.556540 22.586076 22.615268 22.619816 22.631394 22.712248 22.724185 31.311952 31.508517 31.517043 41.432567 41.509661 41.531284 41.537668</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="222">29.115978 29.116645 29.116468 29.117475 22.047243 22.043867 22.046656 15.957379 15.956388 15.953792 15.956703 15.956521 15.954456 15.955879 15.954376 15.955654 15.954265 15.955871 15.954755 15.954980 2.494950 2.509667 2.827646 2.493863 2.022776 1.962697 1.651927 1.804366 1.735170 1.749433 1.741804 1.789225 1.915183 1.696373 1.539723 1.575908 1.841956 1.788572 1.730978 1.485371 2.023177 1.601039 2.022885 1.263398 1.545558 1.412145 1.573425 1.592794 1.515172 1.534193 1.535025 1.314709 1.308330 1.429024 1.931686 1.423797 1.445879 1.466108 1.612955 1.508004 1.960290 1.830823 2.363947 1.494220 2.325033 2.390426 1.291941 1.806622 2.307511 1.600679 1.928834 2.562970 1.563337 1.770299 1.834754 1.577003 1.949340 2.418490 2.492855 1.728449 2.115623 1.873672 1.881346 1.314274 1.499128 1.689962 1.517522 1.624097 1.395464 1.478179 1.952214 1.358876 1.671252 2.121004 1.672536 2.139839 2.005265 1.385499 1.780088 2.092232 1.551423 1.659052 1.391841 1.580221 1.477504 1.382412 1.376952 1.913646 1.385887 1.225331 1.570865 1.464858 1.633023 1.573983 1.505158 1.751319 1.789322 1.747220 2.106974 1.911479 1.943150 2.024243 1.545484 1.637845 1.812998 1.760105 2.032178 1.746210 1.969838 2.125162 2.030527 1.945298 2.235995 1.634947 2.487566 2.105304 2.275092 1.844233 1.962219 2.454642 2.929632 2.390793 2.224748 2.304162 2.198356 2.401928 3.159089 1.980730 2.553360 2.285055 2.230207 1.990470 2.342706 2.183379 2.136667 2.542816 2.672069 2.315756 2.455112 2.503626 2.514494 2.530805 2.566670 2.611026 2.303184 2.410299 2.560926 2.880435 2.837890 2.837625 2.751407 2.875212 2.746596 2.807186 2.755499 2.912501 2.945131 2.816190 2.921555 2.871864 3.041610 2.677450 2.837866 2.792930 2.898146 2.604984 2.949303 2.676621 2.729429 2.995090 2.897451 3.180463 3.178520 3.173839 3.307513 3.024909 3.777553 3.709140 4.909966 5.103346 5.272130 5.337524 57.410070 57.408683 57.406769 57.405535 57.408768 57.403779 57.387440 57.400531 57.395994 57.398499 57.394204 57.385620 57.382369 80.066455 80.071230 80.069426 105.851875 105.841746 105.842050 105.841854</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.614851383561D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3963.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-16T13:26:50.000+02:00</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O N N N 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>
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                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  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">15  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">16  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">17  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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="222">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="222">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  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="222">1.13230 0.85940 0.94020 0.90776 1.13250 1.14897 1.15860 0.32720 0.30628 0.36841 1.13253 0.85918 0.97378 0.86296 1.17490 1.16533 1.03452 0.36172 0.34433 0.34603 1.13278 0.85880 0.99406 0.93165 1.20189 0.99424 1.08460 0.35631 0.27950 0.34390 1.13271 0.85888 0.98380 0.94171 0.87789 1.22466 1.19682 0.16597 0.41267 0.41719 1.15913 0.83108 0.82219 0.76282 1.02569 0.99696 1.10349 0.24676 0.11114 0.39053 1.15966 0.83050 0.89303 0.65638 0.94942 0.97526 0.98319 0.08560 0.20268 0.23936 1.15980 0.83031 0.89401 0.74202 0.90274 1.14609 0.86260 -0.03572 0.28814 0.20586 1.17444 0.81394 0.77715 0.28716 0.80311 0.89456 0.83676 0.11241 -0.07250 0.04409 1.17431 0.81396 0.76101 0.37564 0.89111 0.87163 0.82996 0.04436 -0.06411 0.06861 1.17441 0.81399 0.74710 0.68332 0.81330 0.80709 0.97544 0.08263 0.11730 0.21017 1.17432 0.81413 0.75013 0.52853 0.84907 0.92643 0.86168 0.14287 0.16516 0.11034 1.17452 0.81416 0.78975 0.25738 0.86674 0.84295 0.78047 0.06490 0.10831 0.13281 1.17440 0.81404 0.75912 0.55541 0.81719 0.94198 0.84932 0.12114 0.16481 0.11880 1.17438 0.81413 0.76542 0.31331 0.83358 0.90519 0.83805 -0.05849 -0.11249 0.10856 1.17445 0.81410 0.76103 0.54106 0.82679 0.90199 0.86240 0.12042 0.04112 0.16577 1.17438 0.81418 0.75404 0.53662 0.85890 0.89457 0.86207 0.19064 0.01392 0.12586 1.17438 0.81411 0.75814 0.52087 0.86721 0.96118 0.78768 0.03026 0.16630 0.18167 1.17436 0.81410 0.75917 0.54909 0.88836 0.88807 0.82345 0.19226 0.17910 0.21695 1.17441 0.81411 0.75686 0.52398 0.89864 0.90866 0.80343 0.12713 -0.04513 0.22074 1.17442 0.81422 0.76692 0.50080 0.87719 0.91790 0.78848 0.14435 0.16358 0.19597 0.51068 0.25344 0.50763 0.21828 0.51251 0.24448 0.50701 0.21017 0.46928 0.14552 0.51353 0.24295 0.51294 0.23818 0.50541 0.18343 0.51338 0.21352 0.51334 0.25678 0.51605 0.24121</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O N N N 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="31">-0.281625 -0.255291 -0.177723 -0.212300 -0.449778 0.024910 0.004137 0.328875 0.233506 -0.424773 -0.322663 0.168014 -0.316197 0.418361 -0.209133 -0.225203 -0.261809 -0.484910 -0.182827 -0.343839 0.235881 0.274095 0.243009 0.282823 0.385198 0.243524 0.248878 0.311155 0.273097 0.229874 0.242734</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.79385302e+00 1.27079647e+00 1.26770357e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.5595 3.2300 3.2222</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.4502</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.7199 -122.6826 -118.4967</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.5528 -6.8946 -8.0777</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.9131 -8.0495 -3.8636 -2.5528 -6.8946 -8.0777</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-55.6220 -46.3756 79.6596 -74.0875 -16.5291 98.7395 -19.0683 0.3681 26.9291 -6.0137</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5151.7369 -1863.2532 -869.1958 166.3666 -76.8411 65.0172 -191.6339 -168.8900 -144.4831 -1320.6755 -1039.1506 -442.6964 -71.8273 -81.2054 7.8027</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">-965.8472246</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.393E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.134E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.857124,-5.984611,-2.872513,-1.8979141,-5.1259575,-6.0056048</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H11N3O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.793853 1.2707965 1.2677036</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="-1.07306152"
                        y3="1.53851801"
                        z3="-1.27775302">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000053842 0.000058408 -0.000087664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000033570 0.000007404 0.000043532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000174436 0.000233175 0.000140455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000133028 0.000008581 -0.000028283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000018668 0.000018100 0.000077487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000288829 -0.000307784 -0.000189668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000015829 0.000003028 0.000014317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000100898 -0.000130246 0.000082883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000046853 0.000100225 0.000134264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000014533 0.000062180 0.000028496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000021442 -0.000035650 -0.000006629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001678 -0.000089227 -0.000102408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000063444 0.000050502 -0.000061411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000032071 -0.000002064 -0.000006888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000010611 0.000000017 0.000007012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006346 -0.000000215 -0.000034286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000046103 -0.000020786 0.000008690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000012558 0.000022468 -0.000018593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003457 0.000006103 0.000009268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000031682 0.000013289 -0.000012035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000008808 -0.000002793 -0.000002157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001052 0.000018341 0.000016774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000018914 -0.000016617 -0.000020375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000011727 -0.000019551 -0.000003763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000011372 0.000007260 0.000016141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000012588 -0.000011108 -0.000011855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000014545 -0.000014368 -0.000006011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006036 0.000023204 -0.000001662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003964 0.000003108 0.000001017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000008601 0.000004369 0.000004590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002909 0.000010645 0.000008762</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.87317006"
                        y3="2.98046682"
                        z3="0.3541291"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.42480202"
                        y3="-2.11817401"
                        z3="-2.20239179"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.44502792"
                        y3="-1.05789494"
                        z3="-1.85831506"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.4360477"
                        y3="0.82345818"
                        z3="-0.51682563"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.7121091"
                        y3="-1.21547879"
                        z3="-1.62398765"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.72837758"
                        y3="-2.06837069"
                        z3="-0.1395291"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.95615075"
                        y3="0.97007435"
                        z3="-0.36147599"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.36234105"
                        y3="-0.37711168"
                        z3="-0.59850579"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.18174067"
                        y3="2.64414472"
                        z3="-0.88163877"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.56157077"
                        y3="1.67443786"
                        z3="0.70724822"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.14670298"
                        y3="2.14932888"
                        z3="-0.27071638"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.38590255"
                        y3="-0.98063096"
                        z3="0.1669335"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.59313697"
                        y3="0.10529371"
                        z3="-0.10939981"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.55433907"
                        y3="1.05579257"
                        z3="1.49490958"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.98037974"
                        y3="-0.26687143"
                        z3="1.22277661"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.66238686"
                        y3="0.67752147"
                        z3="0.63050235"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.67867849"
                        y3="-1.27091471"
                        z3="-0.47012091"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.75190819"
                        y3="-0.15240046"
                        z3="0.97193441"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.75081865"
                        y3="-1.50815156"
                        z3="0.57550416"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.64967454"
                        y3="3.34948209"
                        z3="-0.17514797"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.03094081"
                        y3="3.17850423"
                        z3="-1.82257863"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.27891694"
                        y3="2.70961016"
                        z3="0.91692839"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.68155776"
                        y3="-2.0061428"
                        z3="-0.07131165"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.72762673"
                        y3="0.28359409"
                        z3="-1.04701812"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.00704869"
                        y3="1.61765736"
                        z3="2.31844668"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.75952417"
                        y3="-0.73507081"
                        z3="1.83058541"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.62701273"
                        y3="1.72993614"
                        z3="0.91721489"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.87305012"
                        y3="-1.74242262"
                        z3="-1.04761868"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.59536826"
                        y3="0.25206169"
                        z3="1.54077012"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.58201714"
                        y3="-2.17584886"
                        z3="0.82705155"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.15679999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H11N3O4/c17-13(15-10-4-3-7-14-8-10)9-20-12-6-2-1-5-11(12)16(18)19/h1-8,15H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,19,17,13,11,20,18,10,14,9,8,12,7,5,6,2,3,4,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:31OO1O1O1NNN2C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;;s1;s6s8;s1;s8;s2s5s10;s9;s5;s11;s13s15;s14;s7s14;s17;s7s19;s10;s10;s11;s13;s5;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000293815</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-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H11N3O4)]</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="-1.07306"
                        y3="1.53852"
                        z3="-1.27775"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.87317"
                        y3="2.98047"
                        z3="0.35413"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.4248"
                        y3="-2.11817"
                        z3="-2.20239"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.44503"
                        y3="-1.0579"
                        z3="-1.85832"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.43605"
                        y3="0.82346"
                        z3="-0.51683"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.71211"
                        y3="-1.21548"
                        z3="-1.62399"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.72838"
                        y3="-2.06837"
                        z3="-0.13953"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.95615"
                        y3="0.97007"
                        z3="-0.36148"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.36234"
                        y3="-0.37711"
                        z3="-0.59851"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.18174"
                        y3="2.64414"
                        z3="-0.88164"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.56157"
                        y3="1.67444"
                        z3="0.70725"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.1467"
                        y3="2.14933"
                        z3="-0.27072"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.3859"
                        y3="-0.98063"
                        z3="0.16693"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.59314"
                        y3="0.10529"
                        z3="-0.1094"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.55434"
                        y3="1.05579"
                        z3="1.49491"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.98038"
                        y3="-0.26687"
                        z3="1.22278"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.66239"
                        y3="0.67752"
                        z3="0.6305"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.67868"
                        y3="-1.27092"
                        z3="-0.47012"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.75191"
                        y3="-0.1524"
                        z3="0.97193"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.75082"
                        y3="-1.50815"
                        z3="0.5755"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.64968"
                        y3="3.34948"
                        z3="-0.17515"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.03094"
                        y3="3.1785"
                        z3="-1.82258"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.27892"
                        y3="2.70961"
                        z3="0.91693"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.68156"
                        y3="-2.00614"
                        z3="-0.07131"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.72763"
                        y3="0.28359"
                        z3="-1.04702"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.00705"
                        y3="1.61766"
                        z3="2.31845"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.75952"
                        y3="-0.73507"
                        z3="1.83059"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.62701"
                        y3="1.72994"
                        z3="0.91722"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.87305"
                        y3="-1.74242"
                        z3="-1.04762"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.59537"
                        y3="0.25206"
                        z3="1.54077"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.58202"
                        y3="-2.17585"
                        z3="0.82705"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
               </bondArray>
               <formula concise="C13H11N3O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.15679999999986</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/C13H11N3O4/c17-13(15-10-4-3-7-14-8-10)9-20-12-6-2-1-5-11(12)16(18)19/h1-8,15H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,19,17,13,11,20,18,10,14,9,8,12,7,5,6,2,3,4,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:31OO1O1O1NNN2C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;;s1;s6s8;s1;s8;s2s5s10;s9;s5;s11;s13s15;s14;s7s14;s17;s7s19;s10;s10;s11;s13;s5;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5035.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=000293815-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000293815</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 16 14 14 14 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="31">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 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="31">0 0 0 0 2 2 2 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="31">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">0.000310 0.000077 0.088913 0.031030</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.777609e-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">1474.9315490297</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">524</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="-1.073062"
                                 y3="1.538518"
                                 z3="-1.277753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.87317"
                                 y3="2.980467"
                                 z3="0.354129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.424802"
                                 y3="-2.118174"
                                 z3="-2.202392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.445028"
                                 y3="-1.057895"
                                 z3="-1.858315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.436048"
                                 y3="0.823458"
                                 z3="-0.516826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.712109"
                                 y3="-1.215479"
                                 z3="-1.623988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.728378"
                                 y3="-2.068371"
                                 z3="-0.139529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.956151"
                                 y3="0.970074"
                                 z3="-0.361476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.362341"
                                 y3="-0.377112"
                                 z3="-0.598506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.181741"
                                 y3="2.644145"
                                 z3="-0.881639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.561571"
                                 y3="1.674438"
                                 z3="0.707248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.146703"
                                 y3="2.149329"
                                 z3="-0.270716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.385903"
                                 y3="-0.980631"
                                 z3="0.166934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.593137"
                                 y3="0.105294"
                                 z3="-0.1094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.554339"
                                 y3="1.055793"
                                 z3="1.49491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.98038"
                                 y3="-0.266871"
                                 z3="1.222777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.662387"
                                 y3="0.677521"
                                 z3="0.630502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.678678"
                                 y3="-1.270915"
                                 z3="-0.470121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.751908"
                                 y3="-0.1524"
                                 z3="0.971934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.750819"
                                 y3="-1.508152"
                                 z3="0.575504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.649675"
                                 y3="3.349482"
                                 z3="-0.175148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.030941"
                                 y3="3.178504"
                                 z3="-1.822579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.278917"
                                 y3="2.70961"
                                 z3="0.916928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.681558"
                                 y3="-2.006143"
                                 z3="-0.071312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.727627"
                                 y3="0.283594"
                                 z3="-1.047018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.007049"
                                 y3="1.617657"
                                 z3="2.318447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.759524"
                                 y3="-0.735071"
                                 z3="1.830585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.627013"
                                 y3="1.729936"
                                 z3="0.917215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.87305"
                                 y3="-1.742423"
                                 z3="-1.047619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.595368"
                                 y3="0.252062"
                                 z3="1.54077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.582017"
                                 y3="-2.175849"
                                 z3="0.827052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H11N3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.15679999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11N3O4/c17-13(15-10-4-3-7-14-8-10)9-20-12-6-2-1-5-11(12)16(18)19/h1-8,15H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,19,17,13,11,20,18,10,14,9,8,12,7,5,6,2,3,4,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:31OO1O1O1NNN2C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;;s1;s6s8;s1;s8;s2s5s10;s9;s5;s11;s13s15;s14;s7s14;s17;s7s19;s10;s10;s11;s13;s5;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 3.663678 0.000000 4.006689 7.141744 0.000000 2.733649 5.155319 2.272022 0.000000 2.717711 2.366923 5.138141 2.979518 0.000000 2.848291 5.862861 1.287377 1.298166 3.910750 0.000000 6.112203 5.401505 6.489954 4.625214 3.709421 5.703503 0.000000 1.393750 4.383773 3.625725 2.938823 3.398918 2.535771 6.449440 0.000000 2.406918 5.488206 2.368047 2.393047 3.984445 1.475559 6.337813 1.426914 0.000000 1.474371 2.421341 5.427282 3.837749 2.462769 4.217796 6.168271 2.494316 3.736733 0.000000 2.484826 4.636522 4.782114 4.304360 4.266554 3.808919 7.368114 1.415921 2.439988 3.021338 0.000000 2.512881 1.268454 5.890552 3.916678 1.379212 4.618017 4.946842 3.320630 4.336328 1.543643 3.864354 0.000000 3.712474 6.586592 2.798468 3.571603 5.193600 2.462548 7.203478 2.475613 1.413440 4.950269 2.832111 5.525641 0.000000 4.106117 2.999972 5.874022 3.693529 1.421482 4.751164 2.452448 4.637608 5.002869 3.839540 5.449784 2.509238 6.083133 0.000000 3.751989 5.870571 5.001996 5.037818 5.385631 4.275513 8.091338 2.451065 2.802939 4.421003 1.410220 5.139363 2.436989 6.424073 0.000000 4.238464 6.750096 4.192723 4.755792 5.792472 3.761513 8.032822 2.852612 2.438704 5.228024 2.459160 5.861359 1.406293 6.717464 1.415983 0.000000 5.177570 2.929375 7.272900 5.106539 2.508833 6.127918 2.852582 5.712931 6.238594 4.575096 6.303760 3.050751 7.255533 1.420632 7.278147 7.723636 0.000000 4.756126 4.404825 5.455650 3.424909 2.435715 4.540208 1.359080 5.149318 5.121254 4.866111 6.125481 3.752969 6.104854 1.425268 6.937249 6.943851 2.444475 0.000000 6.469202 4.299264 8.089857 5.986516 3.763460 7.046450 2.440063 6.930800 7.288986 5.966346 7.542836 4.454171 8.219365 2.428164 8.409933 8.736640 1.411524 2.762043 0.000000 6.828935 5.336438 7.718703 5.755261 4.197296 6.833217 1.367663 7.211309 7.297575 6.610218 7.976044 5.204124 8.164034 2.779909 8.740410 8.842713 2.442309 2.333106 1.412523 0.000000 2.162079 2.604046 6.095577 4.722277 3.293597 4.905790 6.965755 2.720879 4.123101 1.102539 2.690677 2.162516 5.133599 4.587473 4.060440 5.111340 5.136373 5.702018 6.538813 7.302426 0.000000 2.050661 2.858511 5.850618 4.263203 3.037360 4.731252 6.635766 3.310668 4.457416 1.102788 3.922162 2.170807 5.738588 4.352522 5.325962 6.102090 5.045783 5.351353 6.418080 7.070558 1.790670 0.000000 2.764447 4.198801 5.749690 5.025855 4.406153 4.709973 7.748083 2.182769 3.439673 2.763562 1.093362 3.668690 3.925021 5.618961 2.166997 3.442086 6.285739 6.507398 7.591220 8.205076 2.063128 3.613890 0.000000 4.563373 7.476783 2.476588 3.816763 5.864726 2.629578 7.410511 3.452404 2.161483 5.876268 3.925201 6.373368 1.093548 6.620530 3.441611 2.188385 7.850358 6.414999 8.697590 8.471797 6.155145 6.612878 5.018202 0.000000 2.206933 3.247862 4.128097 1.957783 1.036541 2.921032 3.919156 2.853750 3.191488 2.535055 3.978784 2.063792 4.471361 2.095482 5.039139 5.255503 3.403244 2.560451 4.523394 4.693507 3.472288 3.076909 4.333814 5.063182 0.000000 4.641896 6.347659 6.074366 6.106710 6.188443 5.369935 8.914330 3.436209 3.897792 5.091877 2.165316 5.792029 3.430150 7.193340 1.094920 2.180057 7.909062 7.798648 9.036898 9.460908 4.526499 5.990802 2.478519 4.353024 5.960137 0.000000 5.331133 7.744532 4.860947 5.685690 6.806208 4.631588 8.814960 3.946080 3.431487 6.303281 3.449437 6.900634 2.171375 7.650580 2.184569 1.093484 8.623468 7.804308 9.567869 9.623903 6.131672 7.184026 4.342120 2.528803 6.279101 2.517848 0.000000 5.190880 2.226400 7.820765 5.661898 2.771011 6.606013 3.943871 5.777903 6.527589 4.310251 6.192394 2.781907 7.555864 2.182269 7.236022 7.871025 1.091345 3.439353 2.193530 3.444549 4.701728 4.747268 5.986633 8.267447 3.789005 7.762407 8.788885 0.000000 4.415553 4.926519 4.466119 2.549371 2.656399 3.669228 2.091199 4.742490 4.472618 4.846823 5.866887 4.034463 5.450876 2.193818 6.614455 6.449387 3.445859 1.097661 3.859351 3.312245 5.749160 5.311257 6.396786 5.645918 2.327389 7.562810 7.299990 4.358238 0.000000 7.353027 4.765193 9.162555 7.053804 4.675483 8.097443 3.419571 7.820455 8.264230 6.705603 8.321873 5.164467 9.168980 3.428993 9.185054 9.595070 2.178536 3.856193 1.094801 2.177924 7.179063 7.130149 8.272429 9.682957 5.512943 9.730162 10.405874 2.539164 4.953118 0.000000 7.906757 6.369207 8.560958 6.692256 5.290644 7.754623 2.093277 8.254296 8.269250 7.705380 9.008723 6.291603 9.071267 3.874785 9.714039 9.759110 3.444609 3.306197 2.191898 1.095439 8.388544 8.155004 9.255813 9.308581 5.755528 10.419459 10.489537 4.368676 4.178359 2.530676 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H11N3O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.324235"
                                 y3="0.960217"
                                 z3="-1.291938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.647557"
                                 y3="2.876368"
                                 z3="-0.333108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.569135"
                                 y3="-2.841273"
                                 z3="-1.062901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.620086"
                                 y3="-1.678125"
                                 z3="-1.164795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.253486"
                                 y3="0.551169"
                                 z3="-0.534318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.863355"
                                 y3="-1.794741"
                                 z3="-0.809945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.686224"
                                 y3="-2.059226"
                                 z3="0.479303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.1270"
                                 y3="0.65124"
                                 z3="-0.195289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.488016"
                                 y3="-0.717809"
                                 z3="-0.017928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.45968"
                                 y3="2.154464"
                                 z3="-1.282476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.698676"
                                 y3="1.612943"
                                 z3="0.672553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.922247"
                                 y3="1.885041"
                                 z3="-0.649609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.438189"
                                 y3="-1.106425"
                                 z3="0.953648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.462227"
                                 y3="0.005918"
                                 z3="-0.022209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.616187"
                                 y3="1.216846"
                                 z3="1.667541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.000107"
                                 y3="-0.139068"
                                 z3="1.805781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.547278"
                                 y3="0.789854"
                                 z3="0.453505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.585667"
                                 y3="-1.4136"
                                 z3="0.011287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.68958"
                                 y3="0.117133"
                                 z3="0.938266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.723652"
                                 y3="-1.294979"
                                 z3="0.937749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.91544"
                                 y3="3.018442"
                                 z3="-0.771187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.325529"
                                 y3="2.40713"
                                 z3="-2.347514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.449046"
                                 y3="2.671944"
                                 z3="0.56466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.70287"
                                 y3="-2.164534"
                                 z3="1.032369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.539176"
                                 y3="-0.13366"
                                 z3="-0.842841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.043751"
                                 y3="1.976573"
                                 z3="2.330001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.721539"
                                 y3="-0.436236"
                                 z3="2.571897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.483477"
                                 y3="1.879195"
                                 z3="0.436245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.768701"
                                 y3="-2.048612"
                                 z3="-0.355026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.546657"
                                 y3="0.686338"
                                 z3="1.31245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.596082"
                                 y3="-1.843853"
                                 z3="1.308681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H11N3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.15679999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11N3O4/c17-13(15-10-4-3-7-14-8-10)9-20-12-6-2-1-5-11(12)16(18)19/h1-8,15H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,19,17,13,11,20,18,10,14,9,8,12,7,5,6,2,3,4,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:31OO1O1O1NNN2C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;;s1;s6s8;s1;s8;s2s5s10;s9;s5;s11;s13s15;s14;s7s14;s17;s7s19;s10;s10;s11;s13;s5;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5352532 0.2120157 0.1782491</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= 10153 NPrTT= 53103 LenC2= 8891 LenP2D= 28912.</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= 222 RedAO= T EigKep= 6.41D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31.</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">-965.410001584318</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.433089275435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023087691117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.132170773108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.300918502327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.432121993587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.299951220479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.416320691545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.015801302042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.766151472218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.349830780673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-964.027576078161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.738575394057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.635320619384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.607744541223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.780729694970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145409075586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.845211505131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064481810161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.846657032497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001445527366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.847246908532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000589876035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.847278171731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031263199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.847284059620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005887889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.847216335697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000067723923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.847210160799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006174898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.847216844516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006683717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.847217079639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000235124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.847217255169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000175529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.847217299656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.847217301919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.847217302075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.847217302067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.847217302068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-965.847217302</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.614852543070e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.205288600066e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.803024579427e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=312082045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169492 IEndB=      169492 NGot=   939524096 MDV=   632986724</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632986724 LenY=   632936999</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 939523560 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=311921936.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 1.12D-14 1.04D-09 XBig12= 6.44D+02 9.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 5.41D+02 8.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 1.29D+00 9.25D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 1.25D-03 3.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 3.20D-07 4.89D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 1.95D-11 5.36D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 2.85D-15 6.62D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 478 with 96 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 181.70 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">223.528 -3.449 200.826 -9.534 4.145 120.757</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">404.872 26.443 481.873 -28.605 24.076 234.231</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">PT2355.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-16T13:36:47.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-18.83807 -18.82218 -18.82192 -18.75868 -14.23373 -14.05314 -13.99984 -10.02567 -10.02407 -9.99701 -9.99398 -9.96612 -9.95799 -9.95675 -9.95352 -9.94738 -9.93691 -9.93271 -9.91925 -9.91764 -1.13097 -1.01896 -0.97371 -0.96929 -0.88224 -0.85776 -0.83539 -0.76515 -0.74233 -0.72732 -0.70445 -0.68565 -0.65909 -0.60763 -0.59253 -0.58117 -0.56988 -0.53418 -0.53049 -0.50645 -0.50152 -0.49426 -0.47609 -0.46282 -0.45934 -0.45746 -0.44284 -0.43917 -0.43105 -0.42456 -0.39699 -0.39402 -0.38214 -0.37802 -0.37308 -0.36266 -0.35638 -0.34782 -0.33575 -0.33405 -0.31823 -0.28966 -0.28793 -0.28367 -0.27531 -0.25627 -0.25430 -0.25231 -0.22342 -0.21286 -0.19967</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.15608 -0.08082 -0.07330 -0.06925 -0.05800 -0.02095 0.00658 0.03914 0.05357 0.06333 0.07655 0.08940 0.09885 0.10398 0.10936 0.11702 0.12271 0.13312 0.13434 0.14299 0.14830 0.15498 0.15856 0.17518 0.18167 0.18765 0.19392 0.19613 0.20593 0.21602 0.22730 0.23267 0.24049 0.25063 0.25718 0.25984 0.26658 0.27033 0.27952 0.28135 0.29210 0.29401 0.29886 0.30834 0.32239 0.32781 0.32970 0.33471 0.33775 0.34322 0.35107 0.35450 0.36125 0.36753 0.37097 0.37322 0.37858 0.39283 0.39637 0.40209 0.40657 0.41375 0.42881 0.43382 0.44208 0.44772 0.45998 0.47172 0.48091 0.49470 0.52144 0.52316 0.54342 0.55519 0.56290 0.57143 0.58084 0.58666 0.59473 0.61038 0.61749 0.62498 0.63261 0.63591 0.64420 0.65426 0.65933 0.67260 0.70218 0.71933 0.75020 0.76770 0.78074 0.79160 0.80410 0.83291 0.86386 0.87771 0.88465 0.89906 0.90433 0.91739 0.92749 0.93855 0.94900 0.95180 0.96690 0.98234 1.00488 1.03937 1.05421 1.07469 1.10748 1.11663 1.15197 1.15708 1.19320 1.24298 1.26433 1.28145 1.30641 1.33052 1.36318 1.39161 1.42397 1.46190 1.47491 1.55113 1.67623 1.71273 1.77192 22.21348 22.31204 22.40330 22.49227 22.51034 22.53391 22.55655 22.58608 22.61527 22.61982 22.63140 22.71225 22.72419 31.31196 31.50853 31.51704 41.43257 41.50965 41.53128 41.53767</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O N N N 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="31">-0.281603 -0.255190 -0.177732 -0.212351 -0.449669 0.024853 0.004190 0.328669 0.233764 -0.424549 -0.322656 0.167767 -0.316242 0.418382 -0.209060 -0.225221 -0.261722 -0.484942 -0.182769 -0.343939 0.235841 0.274030 0.243006 0.282837 0.385127 0.243494 0.248891 0.311129 0.273065 0.229864 0.242738</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O N N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.281603 -0.255190 -0.177732 -0.212351 -0.064542 0.024853 0.004190 0.328669 0.233764 0.085321 -0.079649 0.167767 -0.033405 0.418382 0.034434 0.023670 0.049406 -0.211877 0.047095 -0.101201</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.76974307e+00 1.53146350e+00 9.81221087e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.23527713e+02 -3.44866284e+00 2.00826037e+02 -9.53366963e+00 4.14490348e+00 1.20757354e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-2.3933 -0.0007 -0.0005 0.0001 2.8501 5.6540 14.5279 36.9160 49.1242</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="87">14.4443 36.9005 49.1171 67.5289 90.7371 103.9890 106.1329 134.3952 189.4387 196.7784 248.9378 258.6913 289.7660 324.6026 354.4558 370.1135 406.8528 413.0425 457.6684 480.5133 502.1254 530.5421 550.4939 572.6819 589.1459 609.8990 640.5390 666.9268 682.9642 720.5254 732.5782 755.4636 769.6134 804.5823 822.0668 844.1442 859.3086 892.5022 916.2420 928.0837 943.7173 957.3480 972.5361 988.8002 994.4102 1000.1589 1000.5072 1032.7324 1039.2301 1070.6135 1116.1754 1141.3209 1175.5725 1196.0837 1204.2054 1214.6458 1221.7450 1243.3785 1267.2749 1271.8380 1319.9551 1333.0629 1340.0746 1359.6357 1387.0104 1405.3672 1437.7707 1454.6079 1466.7245 1468.8144 1529.6790 1581.4889 1583.6546 1587.5933 1604.2245 1620.9286 3039.7986 3107.2592 3116.6961 3135.6612 3148.8699 3160.3472 3165.6156 3174.7550 3187.2614 3195.4102 3305.3528</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">6.0518 5.9484 7.1042 6.7220 8.0207 7.1009 5.3870 7.6920 5.3505 5.7152 5.0439 5.6653 3.5470 7.7417 5.9239 7.4275 3.2681 4.3966 5.7123 5.0943 4.0494 5.1850 4.5726 4.5748 4.7669 7.5687 6.7684 5.4345 6.2437 2.0739 4.3459 6.5718 1.3783 7.3882 1.5660 6.3142 1.4605 1.2085 4.5247 1.3763 1.5080 1.3957 6.4570 1.3619 2.1104 1.5914 2.7911 2.6650 2.4959 3.7035 1.5510 1.7073 1.1630 1.7742 1.5815 3.0583 2.6374 1.9275 1.5921 2.4253 1.3158 4.1358 1.4988 8.3394 7.4147 2.0906 2.3683 1.1159 2.2820 2.3889 2.8890 4.3866 6.6749 3.8368 6.4281 4.1854 1.0572 1.1066 1.0916 1.0883 1.0870 1.0966 1.0899 1.0947 1.1001 1.0962 1.0810</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0007 0.0048 0.0101 0.0181 0.0389 0.0452 0.0358 0.0819 0.1131 0.1304 0.1842 0.2234 0.1755 0.4806 0.4385 0.5995 0.3187 0.4419 0.7050 0.6930 0.6015 0.8599 0.8164 0.8840 0.9748 1.6588 1.6362 1.4242 1.7159 0.6344 1.3742 2.2098 0.4810 2.8179 0.6235 2.6510 0.6354 0.5672 2.2380 0.6984 0.7913 0.7537 3.5982 0.7845 1.2296 0.9379 1.6462 1.6746 1.5882 2.5011 1.1385 1.3103 0.9470 1.4955 1.3512 2.6585 2.3195 1.7557 1.5065 2.3115 1.3507 4.3302 1.5858 9.0830 8.4044 2.4327 2.8844 1.3911 2.8925 3.0366 3.9829 6.4641 9.8631 5.6977 9.7468 6.4791 5.7555 6.2950 6.2472 6.3048 6.3502 6.4530 6.4348 6.5010 6.5841 6.5947 6.9583</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">1.8882 0.2594 1.1004 7.3265 3.4117 3.7318 0.6162 3.8111 1.0868 10.2070 4.9006 2.6804 7.4740 0.5480 1.1849 1.4830 2.7086 2.1835 17.0422 5.6508 5.3677 2.6388 6.7008 6.6036 1.8084 6.5165 9.0903 10.5909 8.6488 30.4818 16.1193 7.1733 77.5982 11.2552 39.5208 2.9854 1.0068 63.7609 12.9141 44.9014 19.9138 3.8010 77.0355 1.9723 5.4179 4.3182 3.6019 2.4029 6.7681 25.8599 13.6963 25.7879 29.6860 19.8824 26.5704 146.0512 4.0080 129.6649 48.9795 26.2114 8.1282 14.8770 24.8064 217.4271 9.2962 22.8170 21.4994 26.9690 139.9388 107.3988 216.1482 119.0654 57.0258 39.4971 101.7924 138.6677 18.3675 6.0051 22.1773 5.6575 3.3915 31.8270 7.7938 2.6534 7.3974 5.3089 468.9313</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">8 8 8 8 7 7 7 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>
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